An optimized fully-atomistic procedure to generate glassy polymer films for molecular dynamics simulations

Computational Materials Science ◽

10.1016/j.commatsci.2019.109499 ◽

2020 ◽

Vol 174 ◽

pp. 109499 ◽

Author(s):

Sylvie Neyertz ◽

David Brown

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Polymer Films ◽

Glassy Polymer ◽

Dynamics Simulations

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Coarse‐grained molecular‐dynamics simulations of capped crosslinked polymer films: Equilibrium structure and glass‐transition temperature

Polymer Composites ◽

10.1002/pc.23413 ◽

2015 ◽

Vol 36 (6) ◽

pp. 1012-1019 ◽

Author(s):

T. Davris ◽

A.V. Lyulin

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulations ◽

Polymer Films ◽

Equilibrium Structure ◽

Coarse Grained ◽

Crosslinked Polymer ◽

Dynamics Simulations

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Interdiffusion of small molecules into a glassy polymer film via coarse-grained molecular dynamics simulations

Polymer ◽

10.1016/j.polymer.2017.03.052 ◽

2017 ◽

Vol 115 ◽

pp. 273-284 ◽

Author(s):

Enqiang Lin ◽

Xiaorong You ◽

Robert M. Kriegel ◽

Ronald D. Moffitt ◽

Romesh C. Batra

Keyword(s):

Molecular Dynamics ◽

Small Molecules ◽

Molecular Dynamics Simulations ◽

Polymer Film ◽

Glassy Polymer ◽

Coarse Grained ◽

Dynamics Simulations ◽

Coarse Grained Molecular Dynamics

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Size-dependent mechanical properties of glassy polymer nanofibers via molecular dynamics simulations

Journal of Polymer Science Part B Polymer Physics ◽

10.1002/polb.24292 ◽

2017 ◽

Vol 55 (6) ◽

pp. 506-514 ◽

Author(s):

Shengwei Deng ◽

Arkadii Arinstein ◽

Eyal Zussman

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Glassy Polymer ◽

Polymer Nanofibers ◽

Size Dependent ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

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Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane: The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity

The Journal of Physical Chemistry A ◽

10.1021/jp971476g ◽

1997 ◽

Vol 101 (27) ◽

pp. 5026-5026

Author(s):

Maija Lahtela ◽

Tapani A. Pakkanen ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

Dynamics Simulations

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Assessment of all-atom potentials for modeling membranes: molecular dynamics simulations of solid and liquid alkanes and crystals of phospholipid fragments

Journal de Chimie Physique ◽

10.1051/jcp/1997941482 ◽

1997 ◽

Vol 94 ◽

pp. 1482-1502 ◽

Author(s):

DJ Tobias ◽

K Tu ◽

ML Klein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

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Molecular Dynamics Simulations of Retrograde Condensation in Nanoporous Shale

Proceedings of the 3rd Unconventional Resources Technology Conference ◽

10.15530/urtec-2015-2172738 ◽

2015 ◽

Author(s):

William R. Welch ◽

Mohammad Piri

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Retrograde Condensation ◽

Dynamics Simulations

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MOLECULAR DYNAMICS SIMULATIONS OF RAYLEIGH AND FIRST WIND-INDUCED BREAKUP

Atomization and Sprays ◽

10.1615/atomizspr.2011002906 ◽

2011 ◽

Vol 21 (4) ◽

pp. 275-281 ◽

Author(s):

Kurt F. Ludwig ◽

Michael Micci

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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