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  <doc>
    <id>43562</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>deu</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="deu">Licht ins Dunkle - In situ Untersuchungen mechanochemischer Reaktionen</title>
    <abstract language="deu">Mechanochemistry is increasingly used for synthesizing soft matter materials including metal organic compounds and cocrystals. The ever-increasing interest in this method is contrasted by a limited mechanistic understanding of the mechanochemical reactivity and selectivity. Time-resolved in situ investigations of milling reactions provide direct insights in the underlying mechanisms. We recently introduced a setup enabling in situ investigation of mechanochemical reactions using synchrotron XRD combined with Raman spectroscopy. The specific combination allows to study milling processes comprehensively on the level of the molecular and crystalline structure and thus obtaining reliable data for mechanistic studies. In this contribution, I will discuss our recent results investigating the formation of (polymorphic) cocrystals and metal phosphonates. First investigations of a mechanochemical synthesis under controlled temperature which allow determining the activation barrier are presented. Furthermore, in situ Raman spectroscopy coupled with thermography revealed a low temperature increase during milling reactions due to the mechanical impact and clear temperature increases as a result of the reaction heat.5 Our results indicate that in situ investigation of milling reactions offer a new approach to tune and optimize mechanochemically synthesized compounds.</abstract>
    <enrichment key="eventName">PRORA Fachtagung Prozessnahe Röntgenanalytik</enrichment>
    <enrichment key="eventPlace">Berlin, Germany</enrichment>
    <enrichment key="eventStart">30.11.2017</enrichment>
    <enrichment key="eventEnd">1.12.2017</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>deu</language>
      <type>uncontrolled</type>
      <value>Mechanochemie</value>
    </subject>
    <subject>
      <language>deu</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>deu</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>43563</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>poster</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">In situ investigations of mechanochemical reactions - new insights in formation pathways</title>
    <abstract language="eng">Mechanochemistry is increasingly used for synthesizing soft matter materials including metal organic compounds and cocrystals. The ever-increasing interest in this method is contrasted by a limited mechanistic understanding of the mechanochemical reactivity and selectivity. Time-resolved in situ investigations of milling reactions provide direct insights in the underlying mechanisms. We recently introduced a setup enabling in situ investigation of mechanochemical reactions using synchrotron XRD combined with Raman spectroscopy. The specific combination allows to study milling processes comprehensively on the level of the molecular and crystalline structure and thus obtaining reliable data for mechanistic studies. In situ Raman spectroscopy coupled with thermography revealed a low temperature increase during milling reactions due to the mechanical impact and clear temperature increases because of the reaction heat.&#13;
Based on the data, temperature rises as postulated in the magma plasma and hot spot theory can be excluded for soft matter milling syntheses. Our results indicate that in situ investigation of milling reactions offer a new approach to tune and optimize mechanochemically synthesized compounds.</abstract>
    <enrichment key="eventName">Wissenschaftsforum Chemie</enrichment>
    <enrichment key="eventPlace">Berlin, Germany</enrichment>
    <enrichment key="eventStart">10.09.17</enrichment>
    <enrichment key="eventEnd">14.09.17</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>43566</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">In situ investigations of mechanochemical reactions</title>
    <abstract language="eng">Mechanochemistry is increasingly used for synthesizing soft matter materials including metal organic compounds and cocrystals.1,2 The ever-increasing interest in this method is contrasted by a limited mechanistic understanding of the mechanochemical reactivity and selectivity. Time-resolved in situ investigations of milling reactions provide direct insights in the underlying mechanisms.3,4 We recently introduced a setup enabling in situ investigation of mechanochemical reactions using synchrotron XRD combined with Raman spectroscopy (Fig.1a) The specific combination allows to study milling processes comprehensively on the level of the molecular and crystalline structure and thus obtaining reliable data for mechanistic studies. In this talk I will discuss our recent results investigating the formation of (polymorphic) cocrystals.6-7 First investigations of a mechanochemical synthesis under controlled temperature (Fig 2a) which allow determining the activation barrier are presented.8  Furthermore, in situ Raman spectroscopy coupled with thermography revealed a low temperature increase during milling reactions due to the mechanical impact and clear temperature increases as a result of the reaction heat.</abstract>
    <enrichment key="eventName">Kolloquium Anorganische und Analytische Chemie Universität Freiburg</enrichment>
    <enrichment key="eventPlace">Freiburg, Germany</enrichment>
    <enrichment key="eventStart">20.12.2017</enrichment>
    <enrichment key="eventEnd">20.12.2017</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Rietveld</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>43567</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">In situ investigations of mechanochemical syntheses: New insights in formation pathways</title>
    <abstract language="eng">Mechanochemistry is increasingly used for synthesizing soft matter materials including metal organic compounds and cocrystals.1,2 The ever-increasing interest in this method is contrasted by a limited mechanistic understanding of the mechanochemical reactivity and selectivity. Time-resolved in situ investigations of milling reactions provide direct insights in the underlying mechanisms.3,4 We recently introduced a setup enabling in situ investigation of mechanochemical reactions using synchrotron XRD combined with Raman spectroscopy (Fig.1a) The specific combination allows to study milling processes comprehensively on the level of the molecular and crystalline structure and thus obtaining reliable data for mechanistic studies. In this talk I will discuss our recent results investigating the formation of (polymorphic) cocrystals.</abstract>
    <enrichment key="eventName">CF@Bo2017 Crystal Forms Bologna 2017</enrichment>
    <enrichment key="eventPlace">Bologna, Italy</enrichment>
    <enrichment key="eventStart">04.06.2017</enrichment>
    <enrichment key="eventEnd">06.06.2017</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>38664</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>deu</language>
    <pageFirst>18</pageFirst>
    <pageLast>23</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>1133</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="deu">Make and break - Facile synthesis of cocrystals and comprehensive dissolution studies</title>
    <abstract language="deu">Mechanochemistry is increasingly used as a ‘green alternative’ for synthesizing various materials including pharmaceutical cocrystals. Herein, we present the mechanochemical synthesis of three new cocrystals containing the API carbamazepine (cocrystals CBZ:Indometacin 1:1, CBZ:Benzamide 1:1, and CBZ:Nifedipine 1:1). The mechanochemical reaction was investigated in situ documenting a fast and complete reaction within one minute. Online NMR spectroscopy proved the direct influence of the dissolution behaviour of the coformers to the dissolution behaviour of the API carbamazepine. The dissolution behaviour of the organic cocrystals is compared to the behaviour of the pure drug indicating a general applicability of this approach for detailed cocrystal dissolution studies.</abstract>
    <parentTitle language="deu">Journal of Molecular Structure</parentTitle>
    <identifier type="doi">10.1016/j.molstruc.2016.11.063</identifier>
    <identifier type="issn">0022-2860</identifier>
    <identifier type="issn">1872-8014</identifier>
    <enrichment key="date_peer_review">16.03.2017</enrichment>
    <author>Lisa Batzdorf</author>
    <author>Nicolai Zientek</author>
    <author>Doreen Rump</author>
    <author>Franziska Fischer</author>
    <author>Michael Maiwald</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Cocrystals</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Carbamazepine</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Powder diffraction</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Online NMR spectroscopy</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>43346</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>32226</pageFirst>
    <pageLast>32234</pageLast>
    <pageNumber/>
    <edition/>
    <issue>48</issue>
    <volume>19</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Detection of the electronic structure of iron-(III)-oxo oligomers forming in aqueous solutions</title>
    <abstract language="eng">The nature of the small iron-oxo oligomers in iron-(III) aqueous solutions has a determining effect on the chemical processes that govern the formation of nanoparticles in aqueous phase. Here we report on a liquid-Jet photoelectron-spectroscopy experiment for the investigation of the electronic structure of the occurring iron-oxo oligomers in FeCl3 aqueous solutions. The only iron species in the as-prepared 0.75 M solution are Fe3+ monomers. Addition of NaOH initiates Fe3+ hydrolysis which is followed by the formation of iron-oxo oligomers. At small enough NaOH concentrations, corresponding to approximately [OH]/[Fe] = 0.2–0.25 ratio, the iron oligomers can be stabilized for several hours without engaging in further aggregation. Here, we apply a combination of non-resonant as well as iron 2p and Oxygen 1s resonant photoelectron spectroscopy from a liquid microjet to detect the electronic structure of the occurring species. Specifically, the oxygen 1s partial electron yield X-ray absorption (PEY-XA) spectra are found to exhibit a peak well below the onset of liquid water and OH (aq) absorption. The iron 2p absorption gives rise to signal centered between the main absorption bands typical for aqueous Fe3+. Absorption bands in both PEY-XA spectra are found to correlate with an enhanced photoelectron Peak near 20 eV binding energy, which demonstrates the sensitivity of resonant photoelectron (RPE) spectroscopy to mixing between iron and ligand orbitals. These various signals from the iron-oxo oligomers exhibit Maximum intensity at [OH]/[Fe] = 0.25 ratio. For the same ratio, we observe changes in the pH as well as in complementary Raman spectra, which can be assigned to the Transition from monomeric to oligomeric species. At approximately [OH]/[Fe] = 0.3 we begin to observe particles larger than 1 nm in radius, detected by small-angle X-ray scattering.</abstract>
    <parentTitle language="eng">Physical Chemistry Chemical Physics</parentTitle>
    <identifier type="doi">10.1039/c7cp06945f</identifier>
    <identifier type="issn">1463-9076</identifier>
    <identifier type="issn">1463-9084</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-433468</identifier>
    <enrichment key="date_peer_review">07.12.2017</enrichment>
    <licence>Creative Commons - Namensnennung 3.0</licence>
    <author>R. Seidel</author>
    <author>K. Kraffert</author>
    <author>Anke Kabelitz</author>
    <author>M.N. Pohl</author>
    <author>R. Kraehnert</author>
    <author>Franziska Emmerling</author>
    <author>B. Winter</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Iron-oxo oligomers</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XPS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Electronic structure</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/43346/2017_XPS_ironoxide_oligomers.pdf</file>
  </doc>
  <doc>
    <id>42538</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>2010</pageFirst>
    <pageLast>2014</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>13</volume>
    <type>article</type>
    <publisherName>Beilstein-Institut</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Mechanochemical Knoevenagel condensation investigated in situ</title>
    <abstract language="eng">The mechanochemical Knoevenagel condensation of malononitrile with p-nitrobenzaldehyde was studied in situ using a tandem approach. X-ray diffraction and Raman spectroscopy were combined to yield time-resolved information on the milling process. Under solvent-free conditions, the reaction leads to a quantitative conversion to p-nitrobenzylidenemalononitrile within 50 minutes. The in situ data indicate that the process is fast and proceeds under a direct conversion. After stopping the milling process, the reaction continues until complete conversion. The continuous and the stopped milling process both result in crystalline products suitable for single crystal X-ray diffraction.</abstract>
    <parentTitle language="eng">Beilstein Journal of organic chemistry</parentTitle>
    <identifier type="doi">10.3762/bjoc.13.197</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-425388</identifier>
    <enrichment key="date_peer_review">17.10.2017</enrichment>
    <licence>Creative Commons - Namensnennung 3.0</licence>
    <author>Sebastian Haferkamp</author>
    <author>Franziska Fischer</author>
    <author>Werner Kraus</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ball milling</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>C–C coupling</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Knoevenagel condensation</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/42538/Haferkamp_2017.pdf</file>
  </doc>
  <doc>
    <id>40464</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>5342</pageFirst>
    <pageLast>5351</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>56</volume>
    <type>article</type>
    <publisherName>American Chemical Society</publisherName>
    <publisherPlace>Washington, DC, USA</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Reversible Gas−Solid Ammonia N−H Bond Activation Mediated by an Organopalladium Complex</title>
    <abstract language="eng">N−H bond activation of gaseous ammonia is achieved at room temperature in a reversible solvent-free reaction using a solid dicyclopalladated azobenzene complex. Monitoring of the gas−solid reaction in real-time by in situ solid-state Raman spectroscopy enabled a detailed insight into the stepwise activation pathway proceeding to the final amido complex via a stable diammine intermediate. Gas−solid synthesis allowed for isolation and subsequent structural characterization of the intermediate and the final amido product, which presents the first dipalladated complex with the PdII−(μ-NH2)−PdII bridge. Gas−solid reaction is readily followed via color changes associated with conformational switching of the palladated azobenzene backbone. The reaction proceeds analogously in solution and was characterized by UV−vis and NMR spectroscopies showing the same stepwise route to the amido complex. Combining the experimental data with density functional theory calculations we propose a stepwise mechanism of this heterolytic N−H bond activation assisted by exogenous ammonia.</abstract>
    <parentTitle language="eng">Inorganic Chemistry</parentTitle>
    <identifier type="doi">10.1021/acs.inorgchem.7b00422</identifier>
    <enrichment key="date_peer_review">12.06.2017</enrichment>
    <author>M. Juribašić</author>
    <author>I. Halasz</author>
    <author>A. Budimir</author>
    <author>K. Užarević</author>
    <author>S. Lukin</author>
    <author>A. Monas</author>
    <author>Franziska Emmerling</author>
    <author>J. Plavec</author>
    <author>M. Ćurić</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>40003</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>209</pageFirst>
    <pageLast>222</pageLast>
    <pageNumber/>
    <edition/>
    <issue>1-3</issue>
    <volume>232</volume>
    <type>article</type>
    <publisherName>De Gruyter</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Divalent metal phosphonates – new aspects for syntheses, in situ characterization and structure solution</title>
    <abstract language="eng">Divalent metal phosphonates are promising hybrid materials with a broad field of application. The rich coordination chemistry of the phosphonate linkers enables the formation of structures with different dimensionalities ranging from isolated complexes and layered structures to porous frameworks incorporating various functionalities through the choice of the building blocks.&#13;
In brief, metal phosphonates offer an interesting opportunity for the design of multifunctional materials. Here, we provide a short review on the class of divalent metal phosphonates discussing their syntheses, structures, and applications. We present the advantages of the recently introduced mechanochemical pathway for the Synthesis of divalent phosphonates as a possibility to generate new, in certain cases metastable compounds. The benefits of in situ investigation of synthesis mechanisms as well as the implementation of sophisticated methods for the structure analysis of the resulting compounds are discussed.</abstract>
    <parentTitle language="eng">Zeitschrift für Kristallographie - Crystalline Materials</parentTitle>
    <identifier type="doi">10.1515/zkri-2016-1971</identifier>
    <identifier type="issn">2194-4946</identifier>
    <identifier type="issn">2196-7105</identifier>
    <enrichment key="date_peer_review">28.04.2017</enrichment>
    <author>Manuel Wilke</author>
    <author>S. Bach</author>
    <author>T. Gorelik</author>
    <author>U. Kolb</author>
    <author>W. Tremel</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Metal phosphonate</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>40090</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>542</pageFirst>
    <pageLast>552</pageLast>
    <pageNumber/>
    <edition/>
    <issue>4</issue>
    <volume>10</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Physiological influence of silica on germinating pollen as shown by Raman spectroscopy</title>
    <abstract language="eng">The process of silicification in plants and the biochemical&#13;
effects of silica in plant tissues are largely unknown. To&#13;
study the molecular changes occurring in growing cells&#13;
that are exposed to higher than normal concentration of&#13;
silicic acid, Raman spectra of germinating pollen grains of&#13;
three species (Pinus nigra, Picea omorika, and Camellia&#13;
japonica) were analyzed in a multivariate classification&#13;
approach that takes into account the variation of biochemical&#13;
composition due to species, plant tissue structure,&#13;
and germination condition. The results of principal&#13;
component analyses of the Raman spectra indicate differences&#13;
in the utilization of stored lipids, a changed mobilization&#13;
of storage carbohydrates in the pollen grain bodies,&#13;
and altered composition and/or structure of cellulose of&#13;
the developing pollen tube cell walls. These biochemical&#13;
changes vary in the different species.</abstract>
    <parentTitle language="eng">Journal of Biophotonics</parentTitle>
    <identifier type="doi">10.1002/jbio.201600011</identifier>
    <identifier type="issn">1864-063X</identifier>
    <identifier type="issn">1864-0648</identifier>
    <enrichment key="date_peer_review">05.05.2017</enrichment>
    <author>Maike Joester</author>
    <author>Stephan Seifert</author>
    <author>Franziska Emmerling</author>
    <author>Janina Kneipp</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Silica</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Raman spectroscopy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Principal component analysis</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>40355</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>655</pageFirst>
    <pageLast>659</pageLast>
    <pageNumber/>
    <edition/>
    <issue>4</issue>
    <volume>21</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Impact is important - Systematic investigation of the influence of milling balls in mechanochemical reactions</title>
    <abstract language="eng">A newly established in situ technique using Raman spectroscopy was employed for the detailed kinetic investigation of mechanochemical reaction pathways. This approach was applied for the systematic investigation of the direct influence of colliding balls on the reaction rate constants of a mechanochemical cocrystallization reaction. As a model reaction, the mechanochemical cocrystallization of felodipine and the coformer imidazole was investigated. Keeping the total ball mass constant by varying the number of milling balls, our study reveals that the impact of each single collision has a more significant influence on the reaction kinetics than expected.</abstract>
    <parentTitle language="eng">Organic Process Research &amp; Development</parentTitle>
    <identifier type="doi">10.1021/acs.oprd.6b00435</identifier>
    <identifier type="url">http://pubs.acs.org/doi/abs/10.1021/acs.oprd.6b00435</identifier>
    <identifier type="issn">1083-6160</identifier>
    <identifier type="issn">1520-586X</identifier>
    <enrichment key="date_peer_review">29.05.2017</enrichment>
    <author>Franziska Fischer</author>
    <author>Nicole Fendel</author>
    <author>Sebastian Greiser</author>
    <author>Klaus Rademann</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Cocrystal</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>43167</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>185</pageFirst>
    <pageLast>193</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>conferenceobject</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Direct insight into the admixture activity during cement hydration using levitated droplets</title>
    <abstract language="eng">Chemical admixtures are widely used to adjust properties of the cementitious mixtures. Different superplasticizers (SP) are typically added to improve the flowability of the fresh cement paste. Their working period is the initial stage of the cement hydration from its beginning until stiffening. Currently, polycarboxylate-based SP (PCE-SP) are the most effective ones. They can act beyond their aimed function causing changes in the hydration course, e. g. retardation effects. The exact mechanisms and influencing factors are still under investigation. However, the occurrence of the retardation effect indicates the involvement of PCE in the hydration reactions. Some observations indicate, that the retardation depends on the type, molecular structure and concentration of PCE, and the presence of other admixtures (stabiliser, ST). These factors influence further the working time of admixture and its amount related efficacy in the flow improvement.&#13;
We investigate the cement hydration process in situ in levitated droplets. High resolution synchrotron X-ray diffraction allows gathering temporal course of the hydration reactions. The measurement setup is based on an ultrasonic levitator allowing in situ investigation of the temporal changes of the phase composition in the hydrating cementitious system. Further, the hydration can be followed ab initio avoiding the time loss for the sample preparation and filling in the sample holder. The collected data allows to conclude about the mechanisms of the admixture action and their involvement into the ongoing hydration process.</abstract>
    <parentTitle language="eng">Conference proceedings of the 2nd International Conference on Polycarboxylate Superplasticizers (PCE 2017)</parentTitle>
    <identifier type="isbn">978-3-9816240-6-9</identifier>
    <enrichment key="eventName">2nd International Conference on Polycarboxylate Superplasticizers (PCE 2017)</enrichment>
    <enrichment key="eventPlace">München, Germany</enrichment>
    <enrichment key="eventStart">28.09.2017</enrichment>
    <enrichment key="eventEnd">29.09.2017</enrichment>
    <author>Julia Stroh</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Portland cement</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Initial hydration</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Acoustic levitator</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Admixtures</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Time resolution</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Graue Literatur</collection>
  </doc>
  <doc>
    <id>43564</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">New insights in formation pathways: in situ investigations of mechanochemical reactions</title>
    <abstract language="eng">Mechanochemistry is increasingly used for synthesizing soft matter materials including metal organic compounds and cocrystals.1 The ever-increasing interest in this method is contrasted by a limited mechanistic understanding of the mechanochemical reactivity and selectivity. Time-resolved in situ investigations of milling reactions provide direct insights in the underlying mechanisms.2,3 We recently introduced a setup enabling in situ investigation of mechanochemical reactions using synchrotron XRD combined with Raman spectroscopy. The specific combination allows to study milling processes comprehensively on the level of the molecular and crystalline structure and thus obtaining reliable data for mechanistic studies. In this contribution, I will discuss our recent results investigating the formation of (polymorphic) cocrystals and metal phosphonates.4 First investigations of a mechanochemical synthesis under controlled temperature which allow determining the activation barrier are presented. Furthermore, in situ Raman spectroscopy coupled with thermography revealed a low temperature increase during milling reactions due to the mechanical impact and clear temperature increases as a result of the reaction heat.5 Our results indicate that in situ investigation of milling reactions offer a new approach to tune and optimize mechanochemically synthesized compounds.</abstract>
    <enrichment key="eventName">International Conference on Mechanochemistry and Mechanical Alloying, INCOME 2017</enrichment>
    <enrichment key="eventPlace">Kosice, Slovakia</enrichment>
    <enrichment key="eventStart">03.09.2017</enrichment>
    <enrichment key="eventEnd">07.09.2017</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
  </doc>
  <doc>
    <id>42261</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>12574</pageFirst>
    <pageLast>12587</pageLast>
    <pageNumber/>
    <edition/>
    <issue>37</issue>
    <volume>46</volume>
    <type>article</type>
    <publisherName>The Royal Society of Chemistry</publisherName>
    <publisherPlace>Cambridge</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Strontium-coordination polymers based on tetraﬂuorophthalic and phthalic acids: mechanochemical synthesis, ab initio structures determination, and spectroscopic characterization</title>
    <abstract language="eng">Two strontium-based dicarboxylate systems [Sr(oBDC-F4)(H2O)2] (1) and [{Sr(oBDC)(H2O)2)·H2O] (2) were synthesized mechanochemically via milling of Sr(OH)2·8H2O with tetraﬂuorophthalic acid (H2oBDC-F4) or phthalic acid (H2oBDC), respectively. The new structures were determined ab initio from the powder X-ray diﬀraction (PXRD) data. Both compounds 1 and 2 crystallize in the monoclinic space group P21 /c as two-dimensional coordination polymers (2D-CPs). The determined structures were validated by extended X-ray absorption (EXAFS) data. Compounds 1 and 2 show diﬀerent thermal stabilities. The ﬂuorinated CP 1 is decomposed at 300 °C while the nonﬂuorinated CP 2 transforms into a new phase after thermal treatment at 400 °C. The two hydrated CPs exhibit small surface areas which increase after the thermal posttreatment for 1 but remains unchanged for the dehydrated sample of 2. Dynamic vapor sorption (DVS) experiments indicate that both the dehydrated and hydrated samples of 2 depict no signiﬁcant diﬀerences in their adsorption isotherms. The DVS of water indicates that the phase transition after thermal posttreatment of 2 is irreversible.</abstract>
    <parentTitle language="eng">Dalton transactions</parentTitle>
    <identifier type="doi">10.1039/c7dt02564e</identifier>
    <identifier type="issn">1477-9226</identifier>
    <identifier type="issn">1477-9234</identifier>
    <enrichment key="date_peer_review">04.10.2017</enrichment>
    <author>Abdal-Azim Al-Terkawi</author>
    <author>G. Scholz</author>
    <author>Franziska Emmerling</author>
    <author>E. Kemnitz</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>NMR</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>40167</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1918</pageFirst>
    <pageLast>1932</pageLast>
    <pageNumber/>
    <edition/>
    <issue>4</issue>
    <volume>17</volume>
    <type>article</type>
    <publisherName>ACS</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Polymorphic phase transition in 4′-hydroxyacetophenone: Equilibrium temperature, kinetic barrier, and the relative stability of Z′=1 and Z′=2 forms</title>
    <abstract language="eng">Particularly relevant in the context of polymorphism is understanding how structural, thermodynamic, and kinetic factors dictate the stability domains of polymorphs, their tendency to interconvert through phase transitions, or their possibility to exist in metastable states. These three aspects were investigated here for two 4′-hydroxyacetophenone (HAP) polymorphs, differing in crystal system, space group, and number and conformation of molecules in the asymmetric unit. The results led to a ΔfGm°-T phase diagram highlighting the enantiotropic nature of the system and the fact that the Z′=1 polymorph is not necessarily more stable than its Z′=2 counterpart. It was also shown that the form II → form I transition is entropy driven and is likely to occur through a nucleation and growth mechanism, which does not involve intermediate phases, and is characterized by a high activation energy. Finally, although it has been noted that conflicts between hydrogen bond formation and close packing are usually behind exceptions from the hypothesis of Z′=1 forms being more stable than their higher Z′ analogues, in this case, the HAP polymorph with stronger hydrogen bonds (Z′=2) is also the one with higher density.</abstract>
    <parentTitle language="eng">Crystal Growth &amp; Design</parentTitle>
    <identifier type="doi">10.1021/acs.cgd.6b01876</identifier>
    <identifier type="issn">1528-7483</identifier>
    <identifier type="issn">1528-7505</identifier>
    <enrichment key="date_peer_review">11.05.2017</enrichment>
    <author>A. Joseph</author>
    <author>C. E. S. Bernardes</author>
    <author>A. I. Druzhinina</author>
    <author>R. M. Varushchenko</author>
    <author>Thi Yen Nguyen</author>
    <author>Franziska Emmerling</author>
    <author>L. Yuan</author>
    <author>V. Dupray</author>
    <author>G. Coquerel</author>
    <author>M. E. Minas da Piedade</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polymorphism</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polymorphic transition</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>4'-hydroxyacetophenone</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>42235</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>S193</pageFirst>
    <pageLast>S200</pageLast>
    <pageNumber/>
    <edition/>
    <issue>S1</issue>
    <volume>32</volume>
    <type>article</type>
    <publisherName>JCPDS-ICDD</publisherName>
    <publisherPlace>Cambridge</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Nanocrystalline and stacking-disordered beta-cristobalite AlPO4 chemically stabilized at room temperature: synthesis, physical characterization, and X-ray powder diffraction data</title>
    <abstract language="eng">This paper reports the first successful synthesis and the structural characterization of nanocrystalline and stacking-disordered β-cristobalite AlPO4 that is chemically stabilized down to room temperature and free of crystalline impurity phases. Several batches of the title compound were synthesized and thoroughly characterized by X-ray powder diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy, selected area electron diffraction, energy dispersive X-ray spectroscopy mapping in SEM, solid-state 31P nuclear magnetic resonance (31P-NMR) spectroscopy including the TRAPDOR method, differential thermal analysis (DTA), gas-sorption methods, optical Emission spectroscopy, X-ray fluorescence spectroscopy, and ion chromatography. Parameters that are critical for the synthesis were identified and optimized. The synthesis procedure yields reproducible results and is well documented. A high-quality XRD pattern of the title compound is presented, which was collected with monochromatic copper radiation at room temperature in a wide 2θ range of 5°–100°.</abstract>
    <parentTitle language="eng">Powder Diffraction</parentTitle>
    <identifier type="doi">10.1017/S0885715617000537</identifier>
    <identifier type="issn">1945-7413</identifier>
    <identifier type="issn">0885-7156</identifier>
    <enrichment key="date_peer_review">29.09.2017</enrichment>
    <author>Burkhard Peplinski</author>
    <author>Burkart Adamczyk</author>
    <author>P. Formanek</author>
    <author>Christian Meyer</author>
    <author>O. Krüger</author>
    <author>Holger Scharf</author>
    <author>Stefan Reinsch</author>
    <author>Markus Ostermann</author>
    <author>Marianne Nofz</author>
    <author>Christian Jäger</author>
    <author>Christian Adam</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Stabilization of high-temperature phase at RT</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanochrystalline AlPO4</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Beta-christobalite structure type</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>High-cristobalite form</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Aluminium phosphate</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>39690</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1724</pageFirst>
    <pageLast>1734</pageLast>
    <pageNumber/>
    <edition/>
    <issue>4</issue>
    <volume>29</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Mechanism and kinetics of hematite crystallization in air: Linking bulk and surface models via mesoporous films with defined nanostructure</title>
    <abstract language="eng">Iron can form numerous oxides, hydroxides, and oxide−hydroxides. Despite their relevance, many of the transformation processes between these phases are still poorly understood. In particular the crystallization of quasi-amorphous hydroxides and oxide−hydroxides is difficult to assess, since typical diffraction and scattering methods provide only sampleaveraged information about the crystallized phases. We report a new approach for the investigation of the crystallization of oxide−hydroxides. The approach relies on model-type films that comprise a defined homogeneous nanostructure. The nanostructure allows quantitative linking of Information obtained by bulk-averaging diffraction techniques (XRD, SAXS) with locally resolved information, i.e., Domain sizes (SEM, TEM, LEEM) and phase composition (SAED). Using time-resolved imaging and diffraction we deduce mechanism and kinetics for the crystallization of ferrihydrite into hematite. Hematite forms via nucleation of hematite domains and subsequent Domain growth that terminates only upon complete transformation. A Johnson−Mehl−Avrami−Kolmogorov model describes the kinetics over a wide temperature range. The derived understanding enables the first synthesis of ferrihydrite films with ordered mesoporosity and quantitative control over the films’ hematite and ferrihydrite content.</abstract>
    <parentTitle language="eng">Chemistry of Materials</parentTitle>
    <identifier type="doi">10.1021/acs.chemmater.6b05185</identifier>
    <identifier type="issn">0897-4756</identifier>
    <identifier type="issn">1520-5002</identifier>
    <enrichment key="date_peer_review">07.04.2017</enrichment>
    <author>K. Schulz</author>
    <author>R. Schmack</author>
    <author>H. W. Klemm</author>
    <author>Anke Kabelitz</author>
    <author>T. Schmidt</author>
    <author>Franziska Emmerling</author>
    <author>R. Kraehnert</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Iron oxide</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Crystallization</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mesoporous films</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanostructure</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>39708</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>15</pageFirst>
    <pageLast>24</pageLast>
    <pageNumber/>
    <edition/>
    <issue>1-3</issue>
    <volume>232</volume>
    <type>article</type>
    <publisherName>De Gruyter</publisherName>
    <publisherPlace>Berlin</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Control of organic polymorph formation: crystallization pathways in acoustically levitated droplets</title>
    <abstract language="eng">Theoretical and experimental studies indicate that crystal nucleation can take more complex pathways than expected on the ground of the classical nucleation theory. Among these pathways are the formation of pre-nucleation clusters and amorphous precursor phases. A direct in situ observation of the different pathways of nucleation from solution is challenging since the paths can be influenced by heterogeneous nucleation sites, such as container walls. Here, we provide insights into the crystallization process using the in situ combination of an acoustic levitator, Raman spectroscopy, and X-ray scattering. The contactless sample holder enables the observation of homogeneous crystallization processes and the detection of intermediates and final crystalline forms. We provide evidence for the existence of multiple pathways of nucleation based on the investigation of the crystallization of organic molecules from different solvents. Starting from a diluted solution, a supersaturation is reached during the experiment due to the evaporation of the solvent. The highly supersaturated solution reveals different pathways of crystallization. Depending on the degree of supersaturation either the thermodynamically stable or the metastable crystal form is observed.</abstract>
    <parentTitle language="eng">Zeitschrift für Kristallographie - Crystalline Materials</parentTitle>
    <identifier type="doi">10.1515/zkri-2016-1964</identifier>
    <identifier type="issn">2194-4946</identifier>
    <identifier type="issn">2196-7105</identifier>
    <enrichment key="date_peer_review">07.04.2017</enrichment>
    <author>Thi Yen Nguyen</author>
    <author>Ernst Roessler</author>
    <author>Klaus Rademann</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Crystallization</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ XRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polymorphism</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polyamorphism</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Raman spectroscopy</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>39420</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1190</pageFirst>
    <pageLast>1196</pageLast>
    <pageNumber/>
    <edition/>
    <issue>3</issue>
    <volume>17</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Knowing When To Stop-Trapping Metastable Polymorphs in Mechanochemical Reactions</title>
    <abstract language="eng">The cocrystal formation of pyrazinamide (PZA) with malonic acid (MA) was studied in situ. The mechanochemical reaction proceeds via conversion of a crystalline intermediate (PZA:MA II) into the thermodynamically more stable form (PZA:MA I) upon further grinding. The information derived from in situ powder X-ray diffraction (PXRD) enabled the isolation of this new metastable polymorph. On the basis of the PXRD data, the crystal structure of the 1:1 cocrystal PZA:MA II was solved. The polymorphs were further characterized and compared by Raman spectroscopy, solid-state NMR spectroscopy, differential thermal analysis/thermogravimetric analysis, and scanning electron microscopy. Our study demonstrates how monitoring mechanochemical reactions by in situ PXRD can direct the discovery and isolation of even short-lived intermediates not yet accessed by conventional methods.</abstract>
    <parentTitle language="eng">Crystal Growth and Design</parentTitle>
    <identifier type="doi">10.1021/acs.cgd.6b01572</identifier>
    <identifier type="issn">1528-7483</identifier>
    <identifier type="issn">1528-7505</identifier>
    <enrichment key="date_peer_review">18.04.2017</enrichment>
    <author>Hannes Kulla</author>
    <author>Sebastian Greiser</author>
    <author>Sigrid Benemann</author>
    <author>K. Rademann</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polymorphs</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Metastable</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ PXRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Cocrystal</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Pyrazinamide</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>39251</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1664</pageFirst>
    <pageLast>1667</pageLast>
    <pageNumber/>
    <edition/>
    <issue>10</issue>
    <volume>53</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Warming up for mechanosynthesis – temperature development in ball mills during synthesis</title>
    <abstract language="eng">We present a first direct measurement of the temperature during milling combined with in situ Raman spectroscopy monitoring. The data reveal a low temperature increase due to the mechanical impact and clear temperature increases as a consequence of the reaction heat. Based on the data, temperature rises as  postulated in the magma plasma and hot spot theory can be excluded for soft matter milling syntheses.</abstract>
    <parentTitle language="eng">Chemical Communications</parentTitle>
    <identifier type="doi">10.1039/c6cc08950j</identifier>
    <identifier type="issn">1364-548X</identifier>
    <identifier type="issn">1359-7345</identifier>
    <identifier type="issn">0009-241X</identifier>
    <enrichment key="date_peer_review">06.04.2017</enrichment>
    <author>Hannes Kulla</author>
    <author>Manuel Wilke</author>
    <author>Franziska Fischer</author>
    <author>Mathias Röllig</author>
    <author>Christiane Maierhofer</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Thermography</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Milling</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Soft matter</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>39863</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>255</pageFirst>
    <pageLast>265</pageLast>
    <pageNumber/>
    <edition/>
    <issue>1-3</issue>
    <volume>232</volume>
    <type>article</type>
    <publisherName>De Gruyter</publisherName>
    <publisherPlace>Berlin</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Snapshots of calcium carbonate Formation - a step by step analysis</title>
    <abstract language="eng">Recent advances in our understanding of CaCO, nucleation from solution have provoked new and challenging questions. We have studied CaC03 formation using precipitation by carbonate ester hydrolysis which ensures precipitation from a strictly homogeneous solution state and allows “titrating” carbonate to a solution with a given Ca2+ concentration on a timescale suited for kinetic studies. Nucleation and crystallization were traced by combining dynamic light Scattering (DLS) and transmission electron microscopy (TEM). DLS served as in situ technique to identify the nucleation time, to monitor particle size evolution, to discriminate different precipitation mechanisms and to validate reproducibility. TEM snapshots taken during different stages of the precipitation process identified different phases and morphologies. At a high level of supersaturation homogeneous nucleation in solution led to the formation of amorphous CaC03 particles (diameter=30 nm), which transformed via vaterite to calcite. Nucleation occurred uniformly in solution which appears to be unique for the CaC03 System. In the presence of Na-polymethacrylate (Na-PMA), heterogeneous nucleation was suppressed and Ca-polymer aggregates were formed in the prenucleation stage. Beyond a critical threshold supersaturation CaC03 particles formed in solution outside of these aggregates. The nucleation process resembled that without additive, indicating that Na-PMA exerts only a minor effect on the CaC03 nucleation. In the postnucleation stage, the polymer led to the formation of extended liquid-like networks, which served as a precursor phase for solid ACC particles that formed alongside the network.</abstract>
    <parentTitle language="eng">Zeitschrift für Kristallographie - Crystalline Materials</parentTitle>
    <identifier type="doi">10.1515/zkri-2016-1973</identifier>
    <identifier type="issn">2194-4946</identifier>
    <identifier type="issn">2196-7105</identifier>
    <enrichment key="date_peer_review">18.04.2017</enrichment>
    <author>Michael Dietzsch</author>
    <author>Iryna Andrusenko</author>
    <author>Robert Branscheid</author>
    <author>Franziska Emmerling</author>
    <author>Ute Kolb</author>
    <author>Wolfgang Tremel</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>biomineralization</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>calcium carbonate</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>nucleation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>polymer additives</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>41516</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>6003</pageFirst>
    <pageLast>6012</pageLast>
    <pageNumber/>
    <edition/>
    <issue>18</issue>
    <volume>46</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Ca- and Sr- tetrafluoroisophthalates: mechanochemical synthesis, characterization, and ab initio structure determination</title>
    <abstract language="eng">New fluorinated coordination polymers were prepared mechanochemically by milling the alkaline earth metal hydroxides MII(OH)2·xH2O (MII: Ca, Sr) with tetrafluoroisophthalic acid (H2mBDC-F4). The structures of [{Ca(mBDC-F4)(H2O)2}·H2O] and [{Sr(mBDC-F4)(H2O)2}·H2O] were determined based on ab initio calculations and their powder X-ray diffraction (PXRD) data. The compounds are isomorphous and crystallize in the orthorhombic space group P212121. The determined structures were validated by using extended X-ray absorption (EXAFS) data. The new materials were thoroughly characterized using elemental analysis, thermal analysis, magic angle spinning NMR, and attenuated total reflection-infrared spectroscopy. Further characterization methods such as BET, dynamic vapor sorption, and scanning electron microscopy imaging were also used. Our investigations indicate that mechanochemistry is an efficient method for preparing such materials.</abstract>
    <parentTitle language="eng">DALTON TRANSACTIONS</parentTitle>
    <identifier type="doi">10.1039/c7dt00734e</identifier>
    <identifier type="url">http://pubs.rsc.org/-/content/articlehtml/2017/dt/c7dt00734e</identifier>
    <enrichment key="date_peer_review">22.08.2017</enrichment>
    <author>Abdal-Azim Al-Terkawi</author>
    <author>G. Scholz</author>
    <author>Ana de Oliveira Guilherme Buzanich</author>
    <author>Stefan Reinsch</author>
    <author>E. Kemnitz</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Coordination polymers</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>41517</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>2987</pageFirst>
    <pageLast>2995</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>19</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Crystalline bilayers unzipped and rezipped: solid-state reaction cycle of a metal–organic framework with triple rearrangement of intralayer bonds</title>
    <abstract language="eng">We present a series of remarkable structural transformations for a family of layered metal–organic frameworks (MOFs) in a three-step solid-state reaction cycle. The cycle represents new dynamic behavior of 2D coordination polymers and involves the sequence of reactions: {[Mn2(ina)4(H2O)2]·2EtOH}n (JUK-1) → {(NH4)2[Mn(ina)2(NCS)2]}n·xH2O (JUK-2) → {[Mn2(ina)2(Hina)2(NCS)2]}n (JUK-3) → JUK-1 (Hina = isonicotinic acid), each accompanied by rearrangement of intralayer coordination bonds and each induced by a different external stimulus. In situ investigation of the first step of the cycle by combined synchrotron X-ray diffraction and Raman spectroscopy reveals direct mechanochemical unzipping of JUK-1 bilayers to respective JUK-2 layers with reaction rates dependent on the milling conditions. In contrast, the reverse zipping of JUK-2 layers involves two steps and proceeds through a new MOF (JUK-3) whose structure was elucidated by powder X-ray diffraction. Magnetic measurements confirm conversions of manganese nodes in the reaction cycle. The findings indicate the possibility of developing coordination-based assemblies with large structural responses for use in smart stimuli-responsive systems and sensor technologies.</abstract>
    <parentTitle language="eng">CrystEngComm</parentTitle>
    <identifier type="doi">10.1039/C7CE00655A</identifier>
    <identifier type="url">http://pubs.rsc.org/is/content/articlehtml/2017/ce/c7ce00655a</identifier>
    <enrichment key="date_peer_review">22.08.2017</enrichment>
    <author>D. Matoga</author>
    <author>K. Roztocki</author>
    <author>Manuel Wilke</author>
    <author>Franziska Emmerling</author>
    <author>M. Oszajca</author>
    <author>M. Fitta</author>
    <author>M. Bałanda</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOF</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>41490</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>12013</pageFirst>
    <pageLast>12020</pageLast>
    <pageNumber/>
    <edition/>
    <issue>20</issue>
    <volume>52</volume>
    <type>article</type>
    <publisherName>Springer</publisherName>
    <publisherPlace>New York</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Crystal structure and in situ investigation of a mechanochemical synthesized 3D zinc N-(phosphonomethyl)glycinate</title>
    <abstract language="eng">The mechanochemical synthesis of the zinc N-(phosphonomethyl)glycinate Zn(O₃PCH₂NH₂CH₂CO₂) H₂O is presented. The structure was solved from powder X-ray diffraction (PXRD) data. In the three-dimensional pillared structure, the Zn atoms are coordinated tetrahedrally. In situ investigations of the reaction process with synchrotron PXRD and Raman spectroscopy reveal a two-step process including the formation of an intermediate.</abstract>
    <parentTitle language="eng">Journal of Materials Science</parentTitle>
    <identifier type="doi">10.1007/s10853-017-1121-7</identifier>
    <identifier type="issn">0022-2461</identifier>
    <identifier type="issn">1573-4803</identifier>
    <enrichment key="date_peer_review">22.08.2017</enrichment>
    <author>Manuel Wilke</author>
    <author>Anke Kabelitz</author>
    <author>Annett Zimathies</author>
    <author>K. Rademann</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Metal phosphonate</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>In situ</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>41197</id>
    <completedYear/>
    <publishedYear>2017</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>3902</pageFirst>
    <pageLast>3907</pageLast>
    <pageNumber/>
    <edition/>
    <issue>28</issue>
    <volume>19</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">The effect of the ball to reactant ratio on mechanochemical reaction times studied by in situ PXRD</title>
    <abstract language="eng">The effect of the reactant powder mass on reaction times for the mechanochemical formation of a soft matter model system was studied by in situ PXRD. The syntheses were performed at a constant ball mass in a shaker mill with and without glassy SiO2 as an inert additive. Reaction times decreased with the increase of the ball to reactant ratio (BRR). The kinetic influence of the SiO2 powder was excluded. The decrease in the reaction time with decreasing mass of reactants was related to the rise in the stress energy transferred to the powder by a higher ball impact. The BRR had no effect on the induction time. But the product conversion was accelerated by raising the BRR. While a certain temperature is needed for the activation of reactants in the induction phase, the conversion of soft matter reactants is rather controlled by impact than temperature.</abstract>
    <parentTitle language="eng">Crystengcomm</parentTitle>
    <identifier type="doi">10.1039/c7ce00502d</identifier>
    <identifier type="url">http://pubs.rsc.org/en/content/articlehtml/2017/ce/c7ce00502d</identifier>
    <enrichment key="date_peer_review">07.08.2017</enrichment>
    <author>Hannes Kulla</author>
    <author>Franziska Fischer</author>
    <author>Sigrid Benemann</author>
    <author>K. Rademann</author>
    <author>Franziska Emmerling</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
</export-example>
