TY - JOUR
A1 - Zhao, H.
A1 - Chakraborty, Poulami
A1 - Ponge, D.
A1 - Hickel, Tilmann
A1 - Sun, B.
A1 - Wu, C.-H.
A1 - Gault, B.
A1 - Raabe, D.
T1 - Hydrogen trapping and embrittlement in high-strength Al alloys
N2 - Ever more stringent regulations on greenhouse gas emissions from transportation motivate efforts to revisit materials used for vehicles. High-strength aluminium alloys often used in aircrafts could help reduce the weight of automobiles, but are susceptible to environmental degradation. Hydrogen ‘embrittlement’ is often indicated as the main culprit; however, the exact mechanisms underpinning failure are not precisely known: atomic-scale analysis of H inside an alloy remains a challenge, and this prevents deploying alloy design strategies to enhance the durability of the materials. Here we performed near-atomic-scale analysis of H trapped in second-phase particles and at grain boundaries in a high-strength 7xxx Al alloy. We used these observations to guide atomistic ab initio calculations, which show that the co-segregation of alloying elements and H favours grain boundary decohesion, and the strong partitioning of H into the second-phase particles removes solute H from the matrix, hence preventing H embrittlement. Our insights further advance the mechanistic understanding of H-assisted embrittlement in Al alloys, emphasizing the role of H traps in minimizing cracking and guiding new alloy design.
KW - Atomistic models
KW - Hydrogen
KW - Metals and alloys
KW - Mechanical properties
PY - 2022
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-543631
DO - https://doi.org/10.1038/s41586-021-04343-z
SN - 1476-4687
VL - 602
IS - 7897
SP - 437
EP - 441
PB - Nature Publ. Group
CY - London
AN - OPUS4-54363
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zietzschmann, F.
A1 - Dittmar, S.
A1 - Splettstößer, L.
A1 - Hunsicker, J.
A1 - Dittmann, Daniel
A1 - Meinel, F.
A1 - Rößler, A.
A1 - Metzger, S.
A1 - Jekel, M.
A1 - Ruhl, A. S.
T1 - Fast empirical lab method for performance projections of large-scale powdered activated carbon re-circulation plants
N2 - Powdered activated carbon (PAC) for organic micro-pollutant (OMP) removal can be applied effectively on wastewater treatment plant (WWTP) effluents by using re-circulation schemes, accumulating the PAC in the system. This technique is complex because several factors are unknown: (i) the PAC concentration in the system, (ii) specific and average contact times of PAC particles, and (iii) PAC particle loadings with target compounds/competing water constituents. Thus, performance projections (e.g. in the lab) are very challenging. We sampled large-scale PAC plants with PAC sludge re-circulation on eight different WWTPs. The PAC plant-induced OMP removals were notably different, even when considering PAC concentrations in proportion to background organic sum parameters. The variability is likely caused by differing PAC products, varying water composition, differently effective plant/re-circulation operation, and variable biodegradation. Plant PAC samples and parts of the PAC plant influent samples were used in laboratory tests, applying multiples (0.5, 1, 2, 4) of the respective large-scale “fresh” PAC doses, and several fixed contact times (0.5, 1, 2, 4, 48 h). The aimwas to empirically identify suitable combinations of lab PAC dose (as multiples of the plant PAC dose) and contact time, which represent the PAC plant
performances in removing OMPs (for specific OMPs at single locations, and for averages of different OMPs at all locations). E.g., for five well adsorbing, little biodegradable OMPs, plant performances can be projected by using a lab PAC dose of twice the respective full-scale PAC dose and 4 h lab contact time (standard deviation of 13 %-points).
KW - Adsorption
KW - Powdered activated carbon
KW - Organic micro-pollutant
KW - Trace organic contaminant
PY - 2019
DO - https://doi.org/10.1016/j.chemosphere.2018.10.055
VL - 215
SP - 563
EP - 573
PB - Elsevier Ltd.
AN - OPUS4-46957
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zocca, Andrea
A1 - Müller, Bernd R.
A1 - Laquai, René
A1 - Kupsch, Andreas
A1 - Wieder, Frank
A1 - Benemann, Sigrid
A1 - Wilbig, Janka
A1 - Günster, Jens
A1 - Bruno, Giovanni
T1 - Microstructural characterization of AP40 apatite-wollastonite glass-ceramic
N2 - The microstructure of an apatite-wollastonite (code name AP40) glass-ceramic is analyzed in this study by combining 2D microscopy, phase analysis, X-ray absorption and synchrotron X-ray refraction computed tomography (XCT and SXRCT, respectively). It is shown that this combination provides a useful toolbox to characterize the global microstructure in a wide scale range, from sub-micrometer to millimeter. The material displays a complex microstructure comprising a glassy matrix with embedded fluorapatite and wollastonite small crystals. In this matrix, large (up to 200 μm) spike-shaped structures are distributed. Such microstructural features are oriented around a central sphere, thereby forming a structure resembling a sea urchin. A unique feature of SXRCT, in contrast to XCT, is that internal interfaces are visualized; this allows one to show the 3D distribution of these urchins with exceptionally good contrast. Furthermore, it is revealed that the spike-shaped structures are not single crystals, but rather composed of sub-micrometric crystals, which are identified as fluorapatite and diopside phases by SEM-EDX analysis.
KW - Glass-ceramic
KW - X-ray refraction
KW - Computed tomography
KW - Microstructure
PY - 2023
DO - https://doi.org/10.1016/j.ceramint.2022.12.130
SN - 0272-8842
VL - 49
IS - 8
SP - 12672
EP - 12679
PB - Elsevier Science
CY - Amsterdam
AN - OPUS4-57452
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zorn, R.
A1 - Lohstroh, W.
A1 - Zamponi, M.
A1 - Harrison, W.
A1 - Budd, P.
A1 - Böhning, Martin
A1 - Schönhals, Andreas
T1 - Molecular mobility of a polymer of intrinsic microporosity revealed by quasielastic neutron scattering
N2 - Quasielastic neutron scattering by employing a combination of time-of-flight and backscattering techniques is carried out to explore the molecular mobility of a polymer of intrinsic microporosity (PIM-1) at microscopic time scales in comparison with a high-performance polyimide. Molecular fluctuations can change the structure of the temporary network of micropores and open or close pathways for gas molecules. Therefore, the investigation might help to understand the selectivity of PIMs in gas separation processes. The performed neutron scattering experiments provide evidence for a low-temperature relaxation process, which was assigned to methyl group rotation. This methyl group rotation was analyzed in terms of jump diffusion in a three-fold potential. The analysis results in a fraction of methyl groups which are immobilized. For PIM-1 it was found that the fraction of immobilized methyl groups decreases with increasing temperature up to 350 K. At higher temperatures the number of immobilized methyl group increases gain due to an underlying relaxation process. This motional process on a somewhat larger length scale might lead to a reversible structural rearrangement which partially hinders the strongly localized methyl group rotation. In addition, it was found that the activation energy for the methyl group rotation for PIM-1 and the polyimide is significantly higher than for conventional polymers.
KW - Polymer of intrinsic microporosity
KW - Quasielastic neutron scattering
PY - 2020
DO - https://doi.org/10.1021/acs.macromol.0c00963
SN - 0024-9297
SN - 1520-5835
VL - 53
IS - 15
SP - 6731
EP - 6739
PB - American Chemical Society
CY - Washington, DC
AN - OPUS4-51147
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zorn, R.
A1 - Szymoniak, Paulina
A1 - Kolmangadi, Mohamed Aejaz
A1 - Malpass-Evans, R.
A1 - McKeown, N.
A1 - Jalarvo, N.
A1 - Tyagi, M.
A1 - Böhning, Martin
A1 - Schönhals, Andreas
T1 - Microscopic molecular mobility of high-performance polymers of intrinsic microporosity revealed by neutron scattering – bend fluctuations and signature of methyl group rotation
N2 - Polymers of intrinsic microporosity exhibit a combination of high gas permeability and reasonable permselectivity, which makes them attractive candidates for gas separation membrane materials. The diffusional selective gas transport properties are connected to the molecular mobility of these polymers in the condensed state. Incoherent quasielastic neutron scattering was carried out on two polymers of intrinsic microporosity, PIM-EA-TB(CH3) and its demethylated counterpart PIM-EA-TB(H2), which have high Brunauer–Emmett–Teller surface area values of 1030 m2 g-1 and 836 m2 g-1, respectively. As these two polymers only differ in the presence of two methyl groups at the ethanoanthracene unit, the effect of methyl group rotation can be investigated solely. To cover a broad dynamic range, neutron time-of-flight was combined with neutron backscattering. The demethylated PIM-EA-TB(H2) exhibits a relaxation process with a weak intensity at short times. As the backbone is rigid and stiff this process was assigned to bendand-flex fluctuations. This process was also observed for the PIM-EA-TB(CH3). A further relaxation process is found for PIM-EA-TB(CH3), which is the methyl group rotation. It was analyzed by a jump-diffusion in a three-fold potential considering also the fact that only a fraction of the present hydrogens in PIM-EATB(CH3) participate in the methyl group rotation. This analysis can quantitatively describe the q dependence of the elastic incoherent structure factor. Furthermore, a relaxation time for the methyl group rotation can be extracted. A high activation energy of 35 kJ mol-1 was deduced. This high activation energy evidences a strong hindrance of the methyl group rotation in the bridged PIM-EA-TB(CH3) structure.
KW - Polymers of Intrinsic Microporosity
KW - Neutron Scattering
PY - 2024
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-604114
DO - https://doi.org/10.1039/d4sm00520a
SP - 1
EP - 11
PB - RSC
AN - OPUS4-60411
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zorn, R.
A1 - Szymoniak, Paulina
A1 - Kolmangadi, Mohamed Aejaz
A1 - Malpass-Evans, R.
A1 - McKeown, N.
A1 - Tyagi, M.
A1 - Böhning, Martin
A1 - Schönhals, Andreas
T1 - Low frequency vibrations and diffusion in disordered polymers bearing an intrinsic microporosity as revealed by neutron scattering
N2 - The microscopic diffusion and the low frequency density of states (VDOS) of PIM-EATB(CH3) are investigated by inelastic and quasi-elastic neutron scattering where also the demethylated counterpart of PIM-EA-TB(H2) is considered. These intrinsic microporous polymers are characterized by large BET surface area values of several hundred m2/g and pore sizes between 0.5 and 2 nm. Detailed comparison is made to the archetype of polymers of intrinsic microporosity, PIM-1, and polynorbornenes also bearing a microporosity. Due to the wavelength of neutrons, the diffusion and vibrations can be addressed on microscopic length and time scales. From the inelastic neutron scattering experiments the low frequency density of states (VDOS) is estimated which shows excess contributions to the Debye-type VDOS known as Boson peak. It was found that the maximum frequency of the Boson peak decreases with increasing microporosity characterized by the BET surface area. However, besides the BET surface area, additional factors such as the backbone stiffness govern the maximum frequency of the Boson peak. Further the mean squared displacement related to microscopic motions was estimated from elastic fixed window scans. At temperatures above 175 K, the mean squared displacement PIM-EA-TB(CH3) is higher than that for the demethylated counterpart PIM-EA-TB(H2). The additional contribution found for PIM-EATB(CH3) is ascribed to the rotation of the methyl group in this polymer because the only difference between the two structures is that PIM-EA-TB(CH3) has methyl groups where PIM-EA-TB(H2) has none. A detailed comparison of the molecular dynamics is also made to that of PIM-1 and the microporous polynorbornene PTCNSi1. The manuscript focuses on the importance of vibrations and the localized molecular mobility characterized by the microscopic diffusion on the gas Transport in polymeric separation membranes. In the frame of the random gate model localized fluctuations can open or close bottlenecks between pores to enable the diffusion of gas molecules.
KW - Polymer of intrisic microporosity
KW - Neutron scattering
KW - Boson peak
KW - Methyl group rotation
PY - 2021
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-538490
DO - https://doi.org/10.3390/cryst11121482
VL - 11
IS - 12
SP - 1
EP - 16
PB - MDPI
CY - Basel
AN - OPUS4-53849
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zorn, R.
A1 - Szymoniak, Paulina
A1 - Kolmangadi, Mohamed Aejaz
A1 - Wolf, M.
A1 - Alentiev, D.
A1 - Bermeshev, M.
A1 - Böhning, Martin
A1 - Schönhals, Andreas
T1 - Low frequency vibrational density of state of highly permeable super glassy polynorbornenes – The Boson peak
N2 - Inelastic incoherent neutron time-of flight scattering was employed to measure the low frequency density of states for a series of addition polynorbornenes with bulky side groups. The rigid main chain in combination with the bulky side groups give rise to a microporosity of these polymers in the solid state. The microporosity characterized by the BET surfaces area varies systematically in the considered series. Such materials have some possible application as active separation layer in gas separation membranes.
All investigated materials show excess contributions to the Debye type density of states characteristic for glasses known as Boson peak. The maximum position of the Boson peak shifts to lower frequency values with increasing microporosity. Data for PIM-1 and Matrimid included for comparison are in good agreement to this dependency. This result supports the sound wave interpretation of the Boson peak.
KW - Polynorbornes
KW - Neutron Scattering
PY - 2020
DO - https://doi.org/10.1039/d0cp03360j
SN - 1463-9076
VL - 22
IS - 33
SP - 18381
EP - 18387
PB - Royal Chemical Society
AN - OPUS4-51165
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zorn, R.
A1 - Yin, Huajie
A1 - Lohstroh, W.
A1 - Harrison, W.
A1 - Budd, P.M.
A1 - Pauw, Brian Richard
A1 - Böhning, Martin
A1 - Schönhals, Andreas
T1 - Anomalies in the low frequency vibrational density of states for a polymer with intrinsic microporosity - the Boson peak of PIM-1
N2 - Polymers with intrinsic microporosity are promising candidates for the active separation layer in gas separation membranes. Here, the vibrational density of states (VDOS) for PIM-1, the prototypical polymer with intrinsic microporosity, is investigated by means of inelastic neutron scattering. The results are compared to data measured for a more conventional high-performance polyimide used in gas separation membranes (Matrimid). The measured data show the characteristic low frequency excess contribution to VDOS above the Debye sound wave level, generally known as the Boson peak in glass-forming materials. In comparison to the Boson peak of Matrimid, that of PIM-1 is shifted to lower frequencies. This shift is discussed considering the microporous, sponge-like structure of PIM-1 as providing a higher compressibility at the molecular scale than for conventional polymers. For an annealed PIM-1 sample, the Boson peak shifts to higher frequencies in comparison to the un-annealed sample. These changes in the VDOS of the annealed PIM-1 sample are related to changes in the microporous structure as confirmed by X-ray scattering.
KW - Polymers
KW - Boson peak
KW - Neutron scattering
KW - Physical aging
KW - Polymer of intrinsic microporosity
PY - 2018
DO - https://doi.org/10.1039/C7CP07141H
SN - 1463-9076
SN - 1463-9084
VL - 20
IS - 3
SP - 1355
EP - 1363
PB - The Royal Society of Chemistry
AN - OPUS4-43808
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zosef, M.
A1 - Fahmy, Alaa
A1 - El Hotaby, W.
A1 - Hassan, A.
A1 - Khalil, A.
A1 - Anis, B.
T1 - High performance graphene-based PVF foam for lead removal from water
N2 - The synthesis and optimization of superior and eco-friendly sorbents for Pb(II) pose a great challenge in the field of water treatment. The sorbent was developed by introducing graphene oxide (GO) into the matrix of polyvinyl formaldehyde (PVF) foam. The immobilization of GO in PVF results in significant increase in the maximum adsorption capacity (Qt) of GO powder for Pb(II), from ≈800 to ≈1730 mg g−1 in the case of GO/PVF foam. As compared with GO powder in Pb(II) aqueous solutions, PVF matrix keeps GO sheets stable without any agglomeration. The large surface area of GO sheet allows the abundant oxygenated functional groups on its surface to participate effectively in the Pb(II) adsorption process, leading to the huge increase of the Qt. Adsorption isotherms and kinetic studies indicated that the sorption process of Pb(II) on GO/PVF was done on heterogenous surface by ion-exchange reaction. The GO/PVF foam showed an excellent reusability for more than 10 cycles with almost the same efficiency and without any significant change in its physical properties.
KW - Water treatment
KW - Graphene oxide
KW - Lead ions
KW - Polyvinyl formaldehyde foam
KW - Superior sorbent
PY - 2020
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-523013
DO - https://doi.org/10.1016/j.jmrt.2020.08.011
VL - 9
IS - 5
SP - 11861
EP - 11875
PB - Elsevier B.V.
AN - OPUS4-52301
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zou, T.
A1 - Nonappa, N.
A1 - Khavani, M.
A1 - Vuorte, M.
A1 - Penttilä, P.
A1 - Zitting, A.
A1 - Valle-Delgado, J. J.
A1 - Elert, Anna Maria
A1 - Silbernagl, Dorothee
A1 - Balakshin, M.
A1 - Sammalkorpi, M.
A1 - Österberg, M.
T1 - Experimental and Simulation Study of the Solvent Effects on the Intrinsic Properties of Spherical Lignin Nanoparticles
N2 - Spherical lignin nanoparticles (LNPs) fabricated via nanoprecipitation of dissolved lignin are among the most attractive biomass-derived nanomaterials. Despite various studies exploring the methods to improve the uniformity of LNPs or seeking more application opportunities for LNPs, little attention has been given to the fundamental aspects of the solvent effects on the intrinsic properties of LNPs. In this study, we employed a variety of experimental techniques and molecular dynamics (MD) simulations to investigate the solvent effects on the intrinsic properties of LNPs. The LNPs were prepared from softwood Kraft lignin (SKL) using the binary solvents of aqueous acetone or aqueous tetrahydrofuran (THF) via nanoprecipitation. The internal morphology, porosity, and mechanical properties of the LNPs were analyzed with electron tomography (ET), small-angle X-ray scattering (SAXS), atomic force microscopy (AFM), and intermodulation AFM (ImAFM). We found that aqueous acetone resulted in smaller LNPs with higher uniformity compared to aqueous THF, mainly ascribing to stronger solvent−lignin interactions as suggested by MD simulation results and confirmed with aqueous 1,4-dioxane (DXN) and aqueous dimethyl sulfoxide (DMSO).
More importantly, we report that both LNPs were compact particles with relatively homogeneous density distribution and very low porosity in the internal structure. The stiffness of the particles was independent of the size, and the Young’s modulus was in the range of 0.3−4 GPa. Overall, the fundamental understandings of LNPs gained in this study are essential for the design of LNPs with optimal performance in applications.
KW - Lignin
KW - Electron tomography
KW - Intermodulation AFM
KW - Modulus
KW - SAXS
PY - 2021
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-546948
DO - https://doi.org/10.1021/acs.jpcb.1c05319
SN - 1520-5207
VL - 125
IS - 44
SP - 12315
EP - 12328
PB - ACS
AN - OPUS4-54694
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zuffa, Caterina
A1 - Cappuccino, Chiara
A1 - Casali, Lucia
A1 - Emmerling, Franziska
A1 - Maini, Lucia
T1 - Liquid reagents are not enough for liquid assisted grinding in the synthesis of (AgBr)(n-pica) n
N2 - This study investigates the mechanochemical reactions between AgBr 3-picolylamine and 4-picolylamine. The use of different stoichiometry ratios of the reagents allows [(AgBr)(n-pica)]n and [(AgBr)2(n-pica)]n to be obtained, and we report the new structures of [(AgBr)2(3-pica)]n and [(AgBr)2(4-pica)]n which are characterized by the presence of the following: (a) infinite inorganic chains, (b) silver atom coordinated only by bromide atoms and (c) argentophilic interactions. Furthermore, we studied the interconversion of [(AgBr)(n-pica)]n/[(AgBr)2(n-pica)]n by mechanochemical and thermal properties. The in situ experiments suggest that [(AgBr)(3-pica)]n is kinetically favoured while [(AgBr)2(3-pica)]n is converted into [(AgBr)(3-pica)]n only with a high excess of the ligand. Finally, the liquid nature of the ligands is not sufficient to assist the grinding process, and the complete reaction is observed with the addition of a small quantity of acetonitrile.
KW - Mechanochemistry
KW - Complex
PY - 2024
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-594755
DO - https://doi.org/10.1039/d3cp04791a
SN - 1463-9076
SP - 1
EP - 10
PB - Royal Society of Chemistry (RSC)
AN - OPUS4-59475
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zutta Villate, J. M.
A1 - Hahn, Marc Benjamin
T1 - Radioactive gold nanoparticles for cancer treatment
N2 - Dose enhancement by gold nanoparticles (AuNP) was shown to increase the biological effectiveness of radiation damage in biomolecules and tissue. Most of the current studies focus on external beam therapy on combination with AuNP. Here we present a Monte-Carlo study (Geant4) to characterise radioactive AuNP. Radioactive 198 Au emits beta and gamma rays and is considered for applications with solid tumours. To effectively apply 198 AuNP their energy deposit characteristics have to be determined in terms of intrinsic and extrinsic properties e.g. AuNP diameter, AuNP density, and their clustering behaviour. After each decay process, the energy deposit, inelastic scattering events, kinetic energy spectrum of secondary particles within the AuNP themselves and in a spherical target volume of water up to 1 μm radius were determined. Simulations were performed for AuNP radii ranging from 2.5 nm to 20 nm radius, different cluster sizes and densities. The results show an increase of the energy deposit in the vicinity of the AuNP up to 150 nm. This effect nearly vanishes for distances up to one micron. For the case of AuNP clusters and the same activity, the enhancement of the energy deposit increases with the relative gold mass percentage and therefore can be adjusted by changing AuNP radius or clustering behaviour.
KW - Gold
KW - Nanoparticle
KW - Cancer
KW - Monte-Carlo
KW - Simulation
KW - Cluster
PY - 2019
DO - https://doi.org/10.1140/epjd/e2019-90707-x
SN - 1434-6060
SN - 1434-6079
VL - 73
IS - 95
SP - 1
EP - 7
PB - Springer
CY - Berlin
AN - OPUS4-47964
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zutta Villate, J. M.
A1 - Viviana Rojas, J.
A1 - Hahn, Marc Benjamin
A1 - Anselmo Puerta, J.
T1 - Synthesis of 198Au nanoparticles sub 10 nm due optimization on local dose by Monte Carlo simulations for cancer treatment
N2 - To enhance the biological effects of radiation damage in cancerous cells, we present an alternative approach to the use of gold nanoparticles (AuNP), focusing on the synthesis and characterization of highly monodisperse, spherical radioactive gold nanoparticles 198AuNP. The size of the AuNP size was optimized with the help of Geant4/TOPAS particle scattering simulations, and energy deposition per nm3 per decay for varying radii (2–10 nm) was evaluated. This work is the foundation for ongoing experimental work to evaluate cell death induced by 198AuNP which aims for the use of radioactive gold nanoparticles in cancer treatment.
KW - AuNP
KW - Beta decay
KW - Beta particle
KW - Brachytherapy
KW - Cancer treatment
KW - Nanoparticles
KW - Nanoparticle
KW - DNA
KW - DNA damage
KW - Dosimetry
KW - Energy deposit
KW - Gamma ray
KW - Geant4
KW - Geant4-DNA
KW - Gold Nanoparticles
KW - LEE
KW - Low energy electrons
KW - MCS
KW - Microdosimetry
KW - Monte-Carlo simulation
KW - NP
KW - Synthesis
KW - TEM
KW - OH radicals
KW - Particle scattering
KW - Radiation damage
KW - Radiationtherapy
KW - Radioactive decay
KW - Radiolysis
KW - Simulation
KW - TOPAS
KW - TOPAS-nbio
PY - 2022
DO - https://doi.org/10.1007/s10967-022-08355-5
SN - 1588-2780
SP - 1
EP - 9
PB - Springer Nature
AN - OPUS4-55132
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zvereva, V.V.
A1 - Asanov, I.P.
A1 - Yusenko, Kirill
A1 - Zadesenec, A.V.
A1 - Plyusnin, P.E.
A1 - Gerasimov, E.Yu.
A1 - Maksimovskiy, E.A.
A1 - Korenev, S.V.
A1 - Asanova, T.I.
T1 - Local atomic and electronic structure of Pt‑Os nanoplates and nanofbers derived from the single‑source precursor (NH4)2[Pt0.5Os0.5Cl6]
N2 - Abstract Nowadays, Pt-Os binary systems are mainly considered as catalysts and electrocatalysts, but the role of Os in these processes is still poorly understood. The electronic structure of Pt-Os nanosystems remains a few studied as well. Using bimetallic (NH4)2[Pt0.5Os0.5Cl6] as a single-source precursor for preparing Pt-Os nanoalloy through the thermal decomposition in hydrogen and inert atmospheres, the relation of morphology, atomic ordering, and electronic structure of Pt-Os nanoalloy was examined by in situ Quick XAFS, XPS, PXRD, SEM, and HRTEM techniques. Being the only variable parameter, the decomposition atmosphere was found to govern the morphology of the Pt-Os nanoalloy and change the atomic ordering (alloying extent), which involves a change in the electronic structure. In a hydrogen atmosphere, the nanofibers (NFs) (ø ~ 5–6 nm) with the atomic ordering Oscore&Pt-richshell were observed to form; in a nitrogen atmosphere, thin nanoplates (NPLs) (~ 12 nm) with the atomic architecture Os-richcore&Ptrichshell were found out. The depletion in the Os 5d5/2 and Pt 5d5/2,3/2 states was revealed for Pt-Os nanoalloys.
This unusual result disagrees with the known d-band theory and indicates that there is a gain of non-d conduction electron counts at one or both sites. Mixed conductivity may exist in such Pt-Os nanoalloy that may be responsible for a manifestation of new physical properties of this binary system .
KW - Bimetallic alloy
KW - Nanoalloy
KW - Synchrotron radiation
KW - XAFS
KW - Electronic structure
KW - Alloy morphology
PY - 2021
DO - https://doi.org/10.1007/s11051-021-05378-z
SN - 1388-0764
VL - 24
IS - 1
SP - 1
EP - 23
PB - Springer
AN - OPUS4-55347
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zänker, Steffen
A1 - Scholz, G.
A1 - Heise, M.
A1 - Kemnitz, E.
A1 - Emmerling, Franziska
T1 - New 2D layered structures with direct fluorine-metal bonds: MF(CH3COO) (M: Sr, Ba, Pb)
N2 - New coordination polymers with 2D network structures with fluorine directly coordinated to the metal ion were prepared both via mechanochemical synthesis and fluorolytic sol–gel synthesis. Depending on the synthesis route, the samples show different particle sizes, according to SEM imaging. The crystal structures of barium acetate fluoride, strontium acetate fluoride, and lead acetate fluoride (BaFIJCH3COO), SrFIJCH3COO) and PbFIJCH3COO)) were solved from X-ray powder diffraction data. The structure solution is backed by the results from 19F MAS NMR, FT IR data, and thermal analysis. The calculated chemical shifts of the 19F MAS NMR spectra coincide well with the measured ones. It turns out that the grinding conditions have a remarkable influence on the mechanochemical synthesis and its products. Our systematic study also indicates a strong influence of the atomic radii of Ca, Sr, Ba, and Pb on the success of the syntheses.
KW - Mechanochemistry
KW - Coordination polymers
PY - 2020
DO - https://doi.org/10.1039/d0ce00287a
VL - 22
IS - 16
SP - 2772
EP - 2780
PB - Royal Society of Chemistry
AN - OPUS4-50789
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zänker, Steffen
A1 - Scholz, G.
A1 - Marquardt, Julien
A1 - Emmerling, Franziska
T1 - Structural changes in Ba-compounds of different hardness induced by high-energy ball milling – evidenced by 137Ba NMR and X-ray powder diffraction
N2 - Changes in the global bulk and local structures, of three different barium compounds (BaZrO3, BaF2, and BaFCl),were induced by mechanical milling and followed using X-ray powder diffraction (PXRD), subsequent microstructure analysis, and 137Ba solid state NMR spectroscopy. Harder materials like BaZrO3 experience significantly higher structural changes upon milling than softer materials like BaF2. Moreover, soft materials with layered structures, like BaFCl, show a pronounced structural change during the milling process. By combining PXRD and solid state NMR, detailed information on the changes to the global and local structures were obtained, which are of interest for mechanochemical synthesis, mechanically treated catalysts or ionic conductors.
KW - Mechanochemistry
KW - X-ray diffraction
KW - Solid state NMR
PY - 2022
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-547397
DO - https://doi.org/10.1002/zaac.202200026
SN - 0044-2313
VL - 648
IS - 10
SP - 1
EP - 8
PB - Wiley-VCH
CY - Weinheim
AN - OPUS4-54739
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zänker, Steffen
A1 - Scholz, G.
A1 - Xu, W.
A1 - Kemnitz, E.
A1 - Emmerling, Franziska
T1 - Structure and properties of fluorinated and non-fluorinated Ba-coordination polymers - the position of fluorine makes the difference
N2 - As the most electronegative element, fluorine has a strong influence on material properties such as absorption behaviour or chemical and thermal stability. Fluorine can be easily integrated into coordination polymers (CPs) via a fluorinated acetate, here trifluoroacetate in Ba(CF3COO)2, or directly via a metal fluorine bond (BaF(CH3COO)). In the present study both possibilities of fluorine integration were tested and their effect on structure and properties of barium coordination polymers was investigated in comparison with the non-fluorinated barium acetate (Ba(CH3COO)2). In addition to the study of their thermal behaviour and their decomposition temperature, the CPs structures were tested for their application as possible anode materials in lithium ion batteries and for their sorption of water and ammonia. The properties of the CPs can be traced back to the individual structural motifs and could thus trigger new design ideas for CPs in LIBs and/or catalysis.
KW - Alkaline earth metal coordination polymers
KW - Lithium-ion battery
KW - Water stability
KW - Fluorine coordination
PY - 2020
UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-524041
DO - https://doi.org/10.1002/zaac.202000360
SN - 0044-2313
VL - 647
IS - 9
SP - 1014
EP - 1024
PB - Wiley-VCH GmbH
AN - OPUS4-52404
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - JOUR
A1 - Zänker, Steffen
A1 - Scholz, Gudrun
A1 - Krahl, Thoralf
A1 - Prinz, Carsten
A1 - Emmerling, Franziska
A1 - Kemnitz, E.
T1 - Luminescent properties of Eu3+/Tb3+ doped fluorine containing coordination polymers
N2 - Lanthanides doped coordination polymers (CPs) with different binding motifs were synthesized to investigate the influence of the different fluorine positions in the structure on the decay time τ of the excited states. Fluorine can be integrated into the network mechanochemically via a fluorinated organic linker, here barium tetrafluoroterephthalate Ba(p-BDC-F4)2 or directly via a metal-fluorine bond (barium terephthalate fluoride BaF(p-BDC)0.5). The CP with a metal-fluorine bond shows the highest lifetime of the excited states of lanthanides (Eu3+, Tb3+ or Eu3+& Tb3+). The excitation of the lanthanides can be performed directly via the excitation wavelength typical for lanthanides and via the excitation wavelength of the linker. This enabled the simultaneous excitation of Eu3+ and Tb3+ in one CP. In the emission spectra (λem = 393 nm) of the mixed doped CPs (Eu3+ and Tb3+) the bands of both lanthanides can be observed. The integration into the crystal lattice and the homogeneous distribution of the lanthanides in the CPs is shown by X-ray diffraction, TEM, STEM-EDS measurements and the long decay times.
KW - Alkaline earth metal coordination polymers
KW - Fluorine coordination polymers
KW - Lanthanides doped coordination polymers
KW - Luminescence
PY - 2021
DO - https://doi.org/10.1016/j.solidstatesciences.2021.106614
VL - 117
SP - 106614
PB - Elsevier Masson SAS
AN - OPUS4-52559
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -