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  <doc>
    <id>53230</id>
    <completedYear/>
    <publishedYear>2021</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>NIL_1</pageFirst>
    <pageLast>NIL_9</pageLast>
    <pageNumber/>
    <edition/>
    <issue>38</issue>
    <volume>12</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry</publisherName>
    <publisherPlace>Cambridge</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Multiscale structural control of linked metal–organic polyhedra gel by aging-induced linkage-reorganization</title>
    <abstract language="eng">Assembly of permanently porous metal–organic polyhedra/cages (MOPs) with bifunctional linkers leads to soft supramolecular networks featuring both porosity and processability. However, the amorphous nature of such soft materials complicates their characterization and thus limits rational structural control. Here we demonstrate that aging is an effective strategy to control the hierarchical network of supramolecular gels, which are assembled from organic ligands as linkers and MOPs as junctions. Normally, the initial gel formation by rapid gelation leads to a kinetically trapped structure with low controllability. Through a controlled post-synthetic aging process, we show that it is possible to tune the network of the linked MOP gel over multiple length scales. This process allows control on the molecular-scale rearrangement of interlinking MOPs, mesoscale fusion of colloidal particles and macroscale densification of the whole colloidal network. In this work we elucidate the relationships between the gel properties, such as porosity and rheology, and their hierarchical structures, which suggest that porosity measurement of the dried gels can be used as a powerful tool to characterize the microscale structural transition of their corresponding gels. This aging strategy can be applied in other supramolecular polymer systems particularly containing kinetically controlled structures and shows an opportunity to engineer the structure and the permanent porosity of amorphous materials for further applications.</abstract>
    <parentTitle language="eng">Chemical science</parentTitle>
    <identifier type="doi">10.1039/d1sc02883a</identifier>
    <identifier type="issn">1478-6524</identifier>
    <identifier type="issn">1742-2183</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-532309</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">22.09.2021</enrichment>
    <licence>Creative Commons - CC BY-NC - Namensnennung - Nicht kommerziell 4.0 International</licence>
    <author>Z. Wang</author>
    <author>C. Villa Santos</author>
    <author>A. Legrand</author>
    <author>F. Haase</author>
    <author>Y. Hara</author>
    <author>K. Kanamori</author>
    <author>T. Aoyama</author>
    <author>K. Urayama</author>
    <author>C. M. Doherty</author>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <author>Y. J. Colon</author>
    <author>S. Furukawa</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Metal-organic polyhedra</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Structural control</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</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>
    <collection role="themenfelder" number="">Materialdesign</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/53230/019_Furukawa_Multiscale_structural_control_of_linked_metal-organic_polyhedra_gel.pdf</file>
    <file>https://opus4.kobv.de/opus4-bam/files/53230/d1sc02883a_supplementary_information.pdf</file>
  </doc>
  <doc>
    <id>57597</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>26538</pageFirst>
    <pageLast>26553</pageLast>
    <pageNumber/>
    <edition/>
    <issue>22</issue>
    <volume>15</volume>
    <type>article</type>
    <publisherName>ACS Publications</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Quantification of PEFC Catalyst Layer Saturation via In Silico, Ex Situ, and In Situ Small-Angle X-ray Scattering</title>
    <abstract language="eng">The complex nature of liquid water saturation of polymer electrolyte fuel cell (PEFC) catalyst layers (CLs) greatly affects the device performance. To investigate this problem, we present a method to quantify the presence of liquid water in a PEFC CL using small-angle X-ray scattering (SAXS). This method leverages the differences in electron densities between the solid catalyst matrix and the liquid water filled pores of the CL under both dry and wet conditions. This approach is validated using ex situ wetting experiments, which aid the study of the transient saturation of a CL in a flow cell configuration in situ. The azimuthally integrated scattering data are fitted using 3D morphology models of the CL under dry conditions. Different wetting scenarios are realized in silico, and the corresponding SAXS data are numerically simulated by a direct 3D Fourier transformation. The simulated SAXS profiles of the different wetting scenarios are used to interpret the measured SAXS data which allows the derivation of the most probable wetting mechanism within a flow cell electrode.</abstract>
    <parentTitle language="eng">ACS Applied Materials &amp; Interfaces</parentTitle>
    <identifier type="doi">10.1021/acsami.3c00420</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-575973</identifier>
    <identifier type="issn">1944-8244</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">07.06.2023</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>K. Aliyah</author>
    <author>C. Prehal</author>
    <author>J. S. Diercks</author>
    <author>N. Diklić</author>
    <author>L. Xu</author>
    <author>S. Ünsal</author>
    <author>C. Appel</author>
    <author>Brian Richard Pauw</author>
    <author>Glen Jacob Smales</author>
    <author>M. Guizar-Sicairos</author>
    <author>J. Herranz</author>
    <author>L. Gubler</author>
    <author>F. N. Büchi</author>
    <author>J. Eller</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polymer electrolyte fuel cell</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Water management</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Catalyst layer</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Representative morphology modeling</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Small-angle X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</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>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/57597/039_Kinanti_Quantification_of_PEFC_Catalyst.pdf</file>
  </doc>
  <doc>
    <id>54653</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>20</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>report</type>
    <publisherName>Zenodo</publisherName>
    <publisherPlace>Geneva</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Report on full algorithm sequences for nanoparticle detection and size measurement as developed on both a physical basis and by machine learning</title>
    <abstract language="eng">he main objective of the nPSize project is to improve the measurement capabilities for nanoparticle size based on both measurement methods traceable to SI units and new reference materials. Two basic approaches have been used in order to develop measurement procedures resulting in traceable results of the nanoparticle size distribution: physical modelling for the methods used in the project (TSEM, SEM, AFM and SAXS) and machine learning.&#13;
Physical modelling: In this part, the physical models associated with different shape measurements for the techniques TSEM, SEM, AFM and SAXS have been collected and further developed with the aim to simulate the resulting signal as measured by the individual methods. Uncertainties and traceability associated with each model were investigated and evaluated. In the following, the progress on these physical models is reported for each individual method.&#13;
Machine Learning modelling: The aim of this part is to use machine learning to enable automatic measurement of nanoparticle shape from expert a-priori information only. No physical model will be used as a-priori information in this task.&#13;
The accuracy and traceability of the size results obtained by each technique will be analyzed and compared with the physical modelling. A machine learning database will then be used to create automatic detection algorithms.</abstract>
    <parentTitle language="eng">Community EMPIR Project 17NRM04 nPSize (Improved traceability chain of nanoparticle size measurements)</parentTitle>
    <identifier type="doi">10.5281/zenodo.5807864</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-546531</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Vasile-Dan Hodoroaba</author>
    <author>R. Fontanges</author>
    <author>A. Delvallée</author>
    <author>J. Deumer</author>
    <author>C. Salzmann</author>
    <author>L. Crouzier</author>
    <author>C. Gollwitzer</author>
    <author>T. Klein</author>
    <author>R. Koops</author>
    <author>N. Sebaihi</author>
    <author>Brian Richard Pauw</author>
    <author>Glen Jacob Smales</author>
    <author>S. Artous</author>
    <author>O. Taché</author>
    <author>N. Feltin</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanoparticles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Particle size distribution</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SEM</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>TSEM</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>TEM</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>AFM</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.1 Oberflächen- und Dünnschichtanalyse</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="literaturgattung" number="">Graue Literatur</collection>
    <collection role="unnumberedseries" number="">BAM Forschungsberichte ohne Nummerierung</collection>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/54653/17NRM04_D5_ReportAlgorithmsNPSize_v1.4.pdf</file>
  </doc>
  <doc>
    <id>65669</id>
    <completedYear/>
    <publishedYear>2026</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>17</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>article</type>
    <publisherName>American Chemical Society (ACS)</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Impact of Microporous Layer Composition on the Water Content in the Membrane Electrode Assembly of Polymer Electrolyte Fuel Cells</title>
    <abstract language="eng">Polymer electrolyte fuel cells are paramount for future emission-free mobility. One of the vital challenges for prospering commercialization of PEFCs is water management in the cells. A microporous layer (MPL) is typically positioned between the gas Diffusion layer (GDL) and the catalyst layer (CL) to boost the cell performance and facilitate water management. In this study, three different MPLs were investigated, namely, carbon black-based MPLs with different PTFE binder contents (20 wt % PTFE as a base case and 40 wt % PTFE), as well as perforated MPLs with micron-sized pores coated on the same GDL- Substrate (Freudenberg H14). The water content in the membrane, catalyst layers (CL), and MPLs was explored using operando scanning small- and wide-angle X-ray scattering (S/WAXS). At Tcell = 80 °C, relative humidity = 100%, pabs = 3 bar, the MPL with larger pores exhibits slightly higher performance than the base case, while a considerably lower cathode CL and MPL saturation levels were observed for the MPL. In contrast, the MPL with higher amounts of PTFE binder shows lower performance than the base case, with considerably higher cathode CL and MPL saturation levels. 3D representations of how the pores could be filled in the cathode CLs were obtained from operando SAXS profiles using representative structure modeling for the different materials and operating conditions.</abstract>
    <parentTitle language="eng">ACS Applied Materials &amp; Interfaces</parentTitle>
    <identifier type="issn">1944-8244</identifier>
    <identifier type="doi">10.1021/acsami.5c22540</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-656691</identifier>
    <enrichment key="opus_doi_flag">true</enrichment>
    <enrichment key="local_crossrefDocumentType">journal-article</enrichment>
    <enrichment key="local_crossrefLicence">https://creativecommons.org/licenses/by-nc-nd/4.0/</enrichment>
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    <enrichment key="opus.source">doi-import</enrichment>
    <enrichment key="date_peer_review">16.03.2026</enrichment>
    <licence>Creative Commons - CC BY-NC-ND - Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International</licence>
    <author>K. Aliyah</author>
    <author>A. Berger</author>
    <author>T. Lazaridis</author>
    <author>C. Appel</author>
    <author>C. Prehal</author>
    <author>A. Menzel</author>
    <author>M. Guizar-Sicairos</author>
    <author>Glen J. Smales</author>
    <author>Brian Richard Pauw</author>
    <author>H. A. Gasteiger</author>
    <author>L. Gubler</author>
    <author>F. N. Büchi</author>
    <author>J. Eller</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polymer electrolyte fuel cell</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Catalyst layer saturation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microporous layer saturation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Membrane hydration</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Small and wide-angle scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Energy storage materials</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="ddc" number="621">Angewandte Physik</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="themenfelder" number="">Energie</collection>
    <collection role="themenfelder" number="">Elektrische Energiespeicher und -umwandlung</collection>
    <collection role="themenfelder" number="">Material</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>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/65669/impact-of-micropo.pdf</file>
  </doc>
  <doc>
    <id>52319</id>
    <completedYear/>
    <publishedYear>2021</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>2775</pageFirst>
    <pageLast>2790</pageLast>
    <pageNumber/>
    <edition/>
    <issue>10</issue>
    <volume>17</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Spatial inhomogeneity, Interfaces and Complex Vitrification Kinetics in a Network Forming Nanocomposite</title>
    <abstract language="eng">A detailed calorimetric study on an epoxy-based nanocomposite system was performed employing bisphenol A diglycidyl ether (DGEBA) cured with diethylenetriamine (DETA) as the polymer matrix and taurine-modified MgAL layered double hydroxide (T-LDH) as nanofiller. The -NH2 group of taurine can react with DGEBA improving the interaction of the polymer with the filler. The combined X-ray scattering, and electron microscopy data showed that the nanocomposite has a partially exfoliated morphology. Calorimetric studies were performed with conventional DSC, temperature modulated DSC (TMDSC) and fast scanning calorimetry (FSC) in the temperature modulated approach (TMFSC) to investigate the vitrification and molecular mobility in dependence of the filler concentration. First, TMDSC and NMR were used to estimate the amount of the rigid amorphous fraction which consists of immobilized polymer segments at the nanoparticle surface. It was found to be 40 wt% for the highest filler concentration, indicating that the interface dominates the overall macroscopic properties and behavior of the material to a great extent. Second, the relaxation rates of the α-relaxation obtained by TMDSC and TMFSC were compared with the thermal and dielectric relaxation rates measured by static FSC. The investigation revealed that the system shows two distinct α-relaxation processes. Furthermore, also two separate vitrification mechanisms were found for a bulk network-former without geometrical confinement as also confirmed by NMR. This was discussed in terms of the intrinsic spatial heterogeneity on a molecular scale, which becomes more pronounced with increasing nanofiller content.</abstract>
    <parentTitle language="eng">Soft Matter</parentTitle>
    <identifier type="doi">10.1039/d0sm01992e</identifier>
    <identifier type="issn">1744-6848</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-523199</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">24.03.2021</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Paulina Szymoniak</author>
    <author>Xintong Qu</author>
    <author>M. Abbasi</author>
    <author>Brian Richard Pauw</author>
    <author>S. Henning</author>
    <author>Z. Li</author>
    <author>D.-Y. Wang</author>
    <author>C. Schick</author>
    <author>K. Saalwächter</author>
    <author>Andreas Schönhals</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polymer based Nanocomposites</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.6 Digitale Materialchemie</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</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>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/52319/Soft Matter 17_2021_2775.pdf</file>
  </doc>
  <doc>
    <id>55765</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>993</pageFirst>
    <pageLast>1001</pageLast>
    <pageNumber/>
    <edition/>
    <issue>Pt 4</issue>
    <volume>55</volume>
    <type>article</type>
    <publisherName>International Union of Crystallography</publisherName>
    <publisherPlace>Chester, England</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Small-angle X-ray scattering: characterization of cubic Au nanoparticles using Debye’s scattering formula</title>
    <abstract language="eng">A versatile software package in the form of a Python extension, named CDEF (computing Debye’s scattering formula for extraordinary form factors), is proposed to calculate approximate scattering profiles of arbitrarily shaped nanoparticles for small-angle X-ray scattering (SAXS). CDEF generates a quasi-randomly distributed point cloud in the desired particle shape and then applies the open-source software DEBYER for efficient evaluation of Debye’s scattering formula to calculate the SAXS pattern (https://github.com/j-from-b/CDEF). If self-correlation of the scattering signal is not omitted, the quasi-random distribution provides faster convergence compared with a true-random distribution of the scatterers, especially at higher momentum transfer. The usage of the software is demonstrated for the evaluation of scattering data of Au nanocubes with rounded edges, which were measured at the four-crystal monochromator beamline of PTB at the synchrotron radiation facility BESSY II in Berlin. The implementation is fast enough to run on a single desktop computer and perform model fits within minutes. The accuracy of the method was analyzed by comparison with analytically known form factors and verified with another implementation, the SPONGE, based on a similar principle with fewer approximations. Additionally, the SPONGE coupled to McSAS3 allows one to retrieve information on the uncertainty of the size distribution using a Monte Carlo uncertainty estimation algorithm.</abstract>
    <parentTitle language="eng">Journal of Applied Crystallography</parentTitle>
    <identifier type="doi">10.1107/S160057672200499X</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-557652</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">21.09.2022</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>J. Deumer</author>
    <author>Brian Richard Pauw</author>
    <author>S. Marguet</author>
    <author>D. Skroblin</author>
    <author>O. Taché</author>
    <author>M. Krumrey</author>
    <author>C. Gollwitzer</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Non-spherical nanoparticles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanoparticles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanomaterials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Debye scattering equation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Simulation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Data fitting</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</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>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/55765/yr5077.pdf</file>
  </doc>
  <doc>
    <id>44297</id>
    <completedYear/>
    <publishedYear>2018</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>3773</pageFirst>
    <pageLast>3380</pageLast>
    <pageNumber/>
    <edition/>
    <issue>5</issue>
    <volume>20</volume>
    <type>article</type>
    <publisherName>RSC</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">The aggregation of an alkyl–C60 derivative as a function of concentration, temperature and solvent type</title>
    <abstract language="eng">Contrast-variation small-angle neutron scattering (CV-SANS), small-angle X-ray scattering (SAXS), nuclear magnetic resonance (NMR) measurements of diffusion and isothermal titration calorimetry (ITC) are used to gain insight into the aggregation of an alkyl–C60 derivative, molecule 1, in n-hexane, n-decane and toluene as a function of concentration and temperature. Results point to an associative mechanism of aggregation similar to other commonly associating molecules, including non-ionic surfactants or asphaltenes in non-aqueous solvents. Little aggregation is detected in toluene, but small micelle-like structures form in n-alkane solvents, which have a C60-rich core and alkyl-rich shell. The greatest aggregation extent is found in n-hexane, and at 0.1 M the micelles of 1 comprise around 6 molecules at 25 °C. These micelles become smaller when the concentration is lowered, or if the solvent is changed to n-decane. The solution structure is also affected by temperature, with a slightly larger aggregation extent at 10 °C than at 25 °C. At higher concentrations, for example in solutions of 1 above 0.3 M in n-decane, a bicontinuous network becomes apparent. Overall, these findings aid our understanding of the factors driving the assembly of alkyl–π-conjugated hydrophobic amphiphiles such as 1 in solution and thereby represent a step towards the ultimate goal of exploiting this phenomenon to form materials with well-defined order.</abstract>
    <parentTitle language="eng">Physical Chemistry Chemical Physics</parentTitle>
    <identifier type="doi">10.1039/C7CP06348B</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-442977</identifier>
    <enrichment key="date_peer_review">26.02.2018</enrichment>
    <licence>Creative Commons - Namensnennung 3.0</licence>
    <author>M. J. Hollamby</author>
    <author>C. F. Smith</author>
    <author>M. M. Britton</author>
    <author>A. E. Danks</author>
    <author>Z. Schnepp</author>
    <author>I. Grillo</author>
    <author>Brian Richard Pauw</author>
    <author>A. Kishimura</author>
    <author>T. Nakanishi</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Complex Molecular Systems</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Supramolecules</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Scattering</value>
    </subject>
    <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/44297/c7cp06348b.pdf</file>
  </doc>
  <doc>
    <id>61480</id>
    <completedYear/>
    <publishedYear>2024</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>10</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>article</type>
    <publisherName>Royal Society of Chemistry (RSC)</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">The effect of catalyst precursors on the mechanism of iron-catalysed graphitization of cellulose</title>
    <abstract language="eng">Iron-catalysed graphitization of biomass is a simple and sustainable route to carbons with high graphitic content. It uses abundant precursors and moderate processing temperatures and generates carbons with high porosity. Recently, it has been demonstrated that the choice of biomass precursor can have a significant impact on the textural and compositional properties of the resulting carbon. In this paper, we demonstrate that the choice of catalyst is also critical to the carbon structure. Aqueous iron(III) nitrate and iron(III) chloride convert cellulose to carbons with very different textural properties. This is due to the choice of iron catalyst changing the mechanism of cellulose decomposition and also the nature of the active graphitization catalyst.</abstract>
    <parentTitle language="eng">RSC Sustainability</parentTitle>
    <identifier type="doi">10.1039/D4SU00365A</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-614800</identifier>
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    <licence>Creative Commons - CC BY-NC - Namensnennung - Nicht kommerziell 4.0 International</licence>
    <author>E. C. Hayward</author>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <author>M. Takeguchi</author>
    <author>A. Kulak</author>
    <author>R. D. Hunter</author>
    <author>Z. Schnepp</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Catalyst</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Carbon materials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Cellulose</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Small-angle scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Green energy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Graphitic carbon</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Green synthesis</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
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    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
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    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/61480/d4su00365a.pdf</file>
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    <id>57535</id>
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    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>2070</pageFirst>
    <pageLast>2077</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>4</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry</publisherName>
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    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
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    <title language="eng">The effect of nitrogen on the synthesis of porous carbons by iron-catalyzed graphitization</title>
    <abstract language="eng">This paper reports a systematic study into the effect of nitrogen on iron-catalyzed graphitization of biomass. Chitin, chitosan, N-acetylglucosamine, gelatin and glycine were selected to represent nitrogen-rich saccharides and amino-acid/polypeptide biomass precursors. The materials were pyrolyzed with an iron catalyst to produce carbons with a wide range of chemical and structural features such as mesoporosity and nitrogen-doping. Many authors have reported the synthesis of nitrogen-doped carbons by pyrolysis and these have diverse applications. However, this is the first systematic study of how nitrogen affects pyrolysis of biomass and importantly the catalytic graphitization step. Our data demonstrates that nitrogen inhibits graphitization but that some nitrogen survives the catalytic graphitization process to become incorporated into various chemical environments in the carbon product.</abstract>
    <parentTitle language="eng">Materials Advances</parentTitle>
    <identifier type="doi">10.1039/d3ma00039g</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-575351</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>R. D. Hunter</author>
    <author>E. C. Hayward</author>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <author>A. Kulak</author>
    <author>S. Guan</author>
    <author>Z. Schnepp</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Graphitization</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanoparticles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanocomposite</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Porous carbon</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nitrogen</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Scattering</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
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    <file>https://opus4.kobv.de/opus4-bam/files/57535/d3ma00039g.pdf</file>
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  <doc>
    <id>60517</id>
    <completedYear/>
    <publishedYear>2024</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>6636</pageFirst>
    <pageLast>6645</pageLast>
    <pageNumber/>
    <edition/>
    <issue>10</issue>
    <volume>107</volume>
    <type>article</type>
    <publisherName>Wiley</publisherName>
    <publisherPlace>Oxford</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
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    <title language="eng">Microplastic response of 2PP‐printed ceramics</title>
    <abstract language="eng">AbstractTwo‐photon polymerization (2PP) additive manufacturing (AM) utilizes feedstocks of ceramic nanoparticles of a few nanometers in diameter, enabling the fabrication of highly accurate technical ceramic design with structural details as small as 500 nm. The performance of these materials is expected to differ from conventional AM ceramics, as nanoparticles and three‐dimensional printing at high resolution introduce new microstructural aspects. This study applies 2PP‐AM of yttria‐stabilized zirconia to investigate the mechanical response behavior under compressive load, probing the influence of smallest structural units induced by the line packing during the printing process, design of sintered microblocks, and sintering temperature and thereby microstructure. We find a dissipative mechanical response enhanced by sintering at lower temperatures than conventional. The pursued 2PP‐AM approach yields a microstructured material with an increased number of grain boundaries that proposedly play a major role in facilitating energy dissipation within the here printed ceramic material. This microplastic response is further triggered by the filigree structures induced by hollow line packing at the order of the critical defect size of ceramics. Together, these unique aspects made accessible by the 2PP‐AM approach contribute to a heterogeneous nano‐ and microstructure, and hint toward opportunities for tailoring the mechanical response in future ceramic applications.</abstract>
    <parentTitle language="eng">Journal of the American Ceramic Society</parentTitle>
    <identifier type="doi">10.1111/jace.19849</identifier>
    <identifier type="issn">1551-2916</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-605176</identifier>
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    <enrichment key="PaperofMonth">1</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Johanna C. Sänger</author>
    <author>Birte Riechers</author>
    <author>Brian Richard Pauw</author>
    <author>Robert Maaß</author>
    <author>Jens Günster</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Manufacturing</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanical properties</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microstructure</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Plasticity</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Zirconia: yttria stabilized</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.4 Multimateriale Fertigungsprozesse</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.7 Materialsynthese und Design</collection>
    <collection role="themenfelder" number="">Material</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>
    <collection role="institutes" number="">5.0 Abteilungsleitung und andere</collection>
    <collection role="themenfelder" number="">Additive Fertigung</collection>
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  <doc>
    <id>48629</id>
    <completedYear/>
    <publishedYear>2019</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>19506</pageFirst>
    <pageLast>19512</pageLast>
    <pageNumber/>
    <edition/>
    <issue>33</issue>
    <volume>7</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry (RSC)</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Scalable synthesis of dispersible iron carbide (Fe3C) nanoparticles by ‘nanocasting’</title>
    <abstract language="eng">Metal carbides have shown great promise in a wide range of applications due to their unique catalytic, electrocatalytic and magnetic properties. However, the scalable production of dispersible metal carbide nanoparticles remains a challenge. Here, we report a simple and scalable route to dispersible iron carbide (Fe3C) nanoparticles. This uses MgO nanoparticles as a removable ‘cast’ to synthesize Fe3C nanoparticles from Prussian blue (KFeIII[FeII(CN)6]). Electron tomography demonstrates how nanoparticles of the MgO cast encase the Fe3C nanoparticles to prevent sintering and agglomeration during the high-temperature synthesis. The MgO cast is readily removed with ethylenediaminetetraacetic acid (EDTA) to generate Fe3C nanoparticles that can be used to produce a colloidal ferrofluid or dispersed on a support material.</abstract>
    <parentTitle language="eng">Journal of Materials Chemistry A</parentTitle>
    <identifier type="doi">10.1039/C9TA06876G</identifier>
    <identifier type="issn">2050-7488</identifier>
    <identifier type="issn">2050-7496</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-486295</identifier>
    <enrichment key="date_peer_review">12.09.2019</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>D. C. Fletcher</author>
    <author>R. Hunter</author>
    <author>W. Xia</author>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <author>E. Blackburn</author>
    <author>A. Kulak</author>
    <author>H. Xin</author>
    <author>Z. Schnepp</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Small-angle scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Metal carbides</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanoparticles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanocasting</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/48629/c9ta06876g.pdf</file>
  </doc>
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