Validation of Force Fields of Rubber through Glass-Transition Temperature Calculation by Microsecond Atomic-Scale Molecular Dynamics Simulation

Pragati Sharma; Sudip Roy; Hossein Ali Karimi-Varzaneh

doi:10.1021/acs.jpcb.5b10789

Validation of Force Fields of Rubber through Glass-Transition Temperature Calculation by Microsecond Atomic-Scale Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b10789 ◽

2016 ◽

Vol 120 (7) ◽

pp. 1367-1379 ◽

Cited By ~ 25

Author(s):

Pragati Sharma ◽

Sudip Roy ◽

Hossein Ali Karimi-Varzaneh

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulation ◽

Force Fields ◽

Atomic Scale ◽

Dynamics Simulation ◽

Temperature Calculation

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Predict the glass transition temperature and plasticization of β-cyclodextrin/water binary system by molecular dynamics simulation

Carbohydrate Research ◽

10.1016/j.carres.2014.10.026 ◽

2015 ◽

Vol 401 ◽

pp. 89-95 ◽

Cited By ~ 12

Author(s):

Guohui Zhou ◽

Tianhai Zhao ◽

Jie Wan ◽

Chengmei Liu ◽

Wei Liu ◽

...

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulation ◽

Binary System ◽

Dynamics Simulation

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Glassy State and Glass Transition-Its Elucidation and New Applications. II. Molecular Dynamics Simulation Study on the Bulk Modulus above and below the Glass Transition Temperature.

KOBUNSHI RONBUNSHU ◽

10.1295/koron.53.852 ◽

1996 ◽

Vol 53 (12) ◽

pp. 852-859 ◽

Cited By ~ 3

Author(s):

Kenji MORIKAMI ◽

Eiji KUCHIKI ◽

Tetsuya KAWAMURA ◽

Yuji FUJITA ◽

Shigeyuki TOKI

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulation ◽

Bulk Modulus ◽

Simulation Study ◽

Glassy State ◽

Dynamics Simulation ◽

New Applications

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Molecular dynamics simulation on glass transition temperature of isomeric polyimide

eXPRESS Polymer Letters ◽

10.3144/expresspolymlett.2009.83 ◽

2009 ◽

Vol 3 (10) ◽

pp. 665-675 ◽

Cited By ~ 29

Author(s):

M. Li ◽

X. Y. Liu ◽

J. Q. Qin ◽

Y. Gu

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation

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DEPENDENCE OF THE GLASS TRANSITION TEMPERATURE ON DENSITY IN A SOFT SPHERE SYSTEM WITH MORSE POTENTIAL

Modern Physics Letters B ◽

10.1142/s0217984902004214 ◽

2002 ◽

Vol 16 (18) ◽

pp. 669-675

Author(s):

HAO-YANG LIU ◽

WEN-BING ZHANG ◽

XIAN-WU ZOU ◽

YIN-QUAN YUAN ◽

ZHUN-ZHI JIN

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulation ◽

Partition Function ◽

Morse Potential ◽

Function Analysis ◽

Dynamics Simulation ◽

Soft Sphere

The glass transition for the soft sphere system with Morse potential was investigated based on molecular dynamics simulation and partition function analysis. The dependence of the glass transition temperature on the density and the softness of the potential was obtained.

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Glass transition temperature of poly(vinylchloride) from molecular dynamics simulation: explicit atom model versus rigid CH2 and CHCl groups model

Computational and Theoretical Polymer Science ◽

10.1016/s1089-3156(99)00070-7 ◽

2001 ◽

Vol 11 (1) ◽

pp. 29-34 ◽

Cited By ~ 35

Author(s):

B.F Abu-Sharkh

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Atom Model ◽

Model Versus

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Molecular dynamics simulation of the glass transition temperature of fullerene filled cis-1,4-polybutadiene nanocomposites

Chinese Journal of Polymer Science ◽

10.1007/s10118-018-2015-0 ◽

2017 ◽

Vol 36 (1) ◽

pp. 119-128 ◽

Cited By ~ 4

Author(s):

Yang-Yang Gao ◽

Feng-Yan Hu ◽

Jun Liu ◽

Zhao Wang

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation

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Investigation by molecular dynamics simulation of the glass transition temperature and elastic properties of amorphous polymers PMMA, PMAAM and PMMA co PMAAM copolymers

Polymer Bulletin ◽

10.1007/s00289-016-1637-z ◽

2016 ◽

Vol 73 (11) ◽

pp. 3007-3017 ◽

Cited By ~ 8

Author(s):

N. Berrahou ◽

A. Mokaddem ◽

B. Doumi ◽

S. Hiadsi ◽

N. Beldjoudi ◽

...

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulation ◽

Elastic Properties ◽

Amorphous Polymers ◽

Dynamics Simulation

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Study of the molecular weight dependence of glass transition temperature for amorphous poly(l-lactide) by molecular dynamics simulation

Polymer ◽

10.1016/j.polymer.2007.06.030 ◽

2007 ◽

Vol 48 (16) ◽

pp. 4900-4905 ◽

Cited By ~ 42

Author(s):

Jian Zhang ◽

Yu Liang ◽

Jizhong Yan ◽

Jianzhong Lou

Keyword(s):

Molecular Dynamics ◽

Molecular Weight ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Molecular Weight Dependence

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Study of the Molecular Weight Dependence of Glass Transition Temperature for Amorphous Poly(L-Lactide) by Molecular Dynamics Simulation

Proceedings of the 2007 National Conference on Environmental Science and Technology ◽

10.1007/978-0-387-88483-7_46 ◽

2009 ◽

pp. 339-344

Author(s):

Jian Zhang ◽

Jizhong Yan ◽

Leonard Uitenham ◽

Jianzhong Lou

Keyword(s):

Molecular Dynamics ◽

Molecular Weight ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Molecular Weight Dependence

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Study of the Glass Transition Temperature of Polymer Surface by Coarse-Grained Molecular Dynamics Simulation

Macromolecules ◽

10.1021/ma052632h ◽

2006 ◽

Vol 39 (18) ◽

pp. 6233-6237 ◽

Cited By ~ 97

Author(s):

Hiroshi Morita ◽

Keiji Tanaka ◽

Tisato Kajiyama ◽

Toshio Nishi ◽

Masao Doi

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulation ◽

Polymer Surface ◽

Dynamics Simulation ◽

Coarse Grained ◽

Coarse Grained Molecular Dynamics

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