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Neyertz, Sylvie, Brown, David (2020) An optimized fully-atomistic procedure to generate glassy polymer films for molecular dynamics simulations. Computational Materials Science, 174. 109499pp. doi:10.1016/j.commatsci.2019.109499

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Reference TypeJournal (article/letter/editorial)
TitleAn optimized fully-atomistic procedure to generate glassy polymer films for molecular dynamics simulations
JournalComputational Materials Science
AuthorsNeyertz, SylvieAuthor
Brown, DavidAuthor
Year2020 (March)Volume174
PublisherElsevier BV
DOIdoi:10.1016/j.commatsci.2019.109499Search in ResearchGate
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Mindat Ref. ID9512271Long-form Identifiermindat:1:5:9512271:9
GUID0
Full ReferenceNeyertz, Sylvie, Brown, David (2020) An optimized fully-atomistic procedure to generate glassy polymer films for molecular dynamics simulations. Computational Materials Science, 174. 109499pp. doi:10.1016/j.commatsci.2019.109499
Plain TextNeyertz, Sylvie, Brown, David (2020) An optimized fully-atomistic procedure to generate glassy polymer films for molecular dynamics simulations. Computational Materials Science, 174. 109499pp. doi:10.1016/j.commatsci.2019.109499
In(n.d.) Computational Materials Science Vol. 174. Elsevier BV

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Neyertz, Sylvie, Brown, David (2008) Molecular Dynamics Simulations of Oxygen Transport through a Fully Atomistic Polyimide Membrane. Macromolecules, 41. 2711-2721 doi:10.1021/ma7026676
Neyertz, Sylvie, Brown, David (2004) Influence of System Size in Molecular Dynamics Simulations of Gas Permeation in Glassy Polymers. Macromolecules, 37. 10109-10122 doi:10.1021/ma048500q
Wu, Chaofu (2024) Process dependent properties of glassy polymer films revealed by molecular dynamics simulations. Computational Materials Science, 244. 113252 doi:10.1016/j.commatsci.2024.113252
Brown, David, Neyertz, Sylvie (1995) A general pressure tensor calculation for molecular dynamics simulations. Molecular Physics, 84. 577-595 doi:10.1080/00268979500100371
Neyertz, Sylvie, Brown, David (2013) Molecular Dynamics Study of Carbon Dioxide Sorption and Plasticization at the Interface of a Glassy Polymer Membrane. Macromolecules, 46. 2433-2449 doi:10.1021/ma302073u
Neyertz, Sylvie, Brown, David, Raaijmakers, Michiel J.T., Benes, Nieck E. (2016) A molecular characterization of hyper-cross-linked hybrid polyPOSS-imide networks. Computational Materials Science, 117. 338-353 doi:10.1016/j.commatsci.2016.02.015
Tanis, Ioannis, Brown, David, Neyertz, Sylvie, Heck, Romain, Mercier, Régis, Vaidya, Milind, Ballaguet, Jean-Pierre (2018) A comparison of pure and mixed-gas permeation of nitrogen and methane in 6FDA-based polyimides as studied by molecular dynamics simulations. Computational Materials Science, 141. 243-253 doi:10.1016/j.commatsci.2017.09.028
Neyertz, S., Brachet, P., Brown, D., Männle, F. (2012) The structure of amino-functionalized polyhedral oligomeric silsesquioxanes (POSS) studied by molecular dynamics simulations. Computational Materials Science, 62. 258-265 doi:10.1016/j.commatsci.2012.05.057
Neyertz, Sylvie, Brown, David (2018) Air Sorption and Separation by Polymer Films at the Molecular Level. Macromolecules, 51. 7077-7092 doi:10.1021/acs.macromol.8b01423
Deng, Binghui, Harris, Jason T. (2021) A novel approach to generate glass-ceramics samples for molecular dynamics simulations. Computational Materials Science, 186. 110008pp. doi:10.1016/j.commatsci.2020.110008
Neyertz, Sylvie, Brown, David (2009) Oxygen Sorption in Glassy Polymers Studied at the Molecular Level. Macromolecules, 42. 8521-8533 doi:10.1021/ma901478d
 
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