Comparisons between integral equation theory and molecular dynamics simulations for realistic models of polyethylene liquids

John G. Curro; Edmund B. Webb; Gary S. Grest; Jeffrey D. Weinhold; Mathias Pütz; John D. McCoy

doi:10.1063/1.480335

Comparisons between integral equation theory and molecular dynamics simulations for realistic models of polyethylene liquids

The Journal of Chemical Physics ◽

10.1063/1.480335 ◽

1999 ◽

Vol 111 (19) ◽

pp. 9073-9081 ◽

Cited By ~ 17

Author(s):

John G. Curro ◽

Edmund B. Webb ◽

Gary S. Grest ◽

Jeffrey D. Weinhold ◽

Mathias Pütz ◽

...

Keyword(s):

Molecular Dynamics ◽

Integral Equation ◽

Molecular Dynamics Simulations ◽

Integral Equation Theory ◽

Dynamics Simulations

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Structure of Poly(dialkylsiloxane) Melts: Comparisons of Wide-Angle X-ray Scattering, Molecular Dynamics Simulations, and Integral Equation Theory

Macromolecules ◽

10.1021/ma0702290 ◽

2007 ◽

Vol 40 (19) ◽

pp. 7036-7043 ◽

Cited By ~ 14

Author(s):

Anton Habenschuss ◽

Mesfin Tsige ◽

John G. Curro ◽

Gary S. Grest ◽

Shyamal K. Nath

Keyword(s):

Molecular Dynamics ◽

Integral Equation ◽

Molecular Dynamics Simulations ◽

Integral Equation Theory ◽

Wide Angle ◽

X Ray ◽

X Ray Scattering ◽

Dynamics Simulations ◽

Ray Scattering

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Self-consistent integral equation theory for polyolefins: Comparison to molecular dynamics simulations and x-ray scattering

The Journal of Chemical Physics ◽

10.1063/1.1338505 ◽

2001 ◽

Vol 114 (6) ◽

pp. 2847-2860 ◽

Cited By ~ 43

Author(s):

Mathias Pütz ◽

John G. Curro ◽

Gary S. Grest

Keyword(s):

Molecular Dynamics ◽

Integral Equation ◽

Molecular Dynamics Simulations ◽

Integral Equation Theory ◽

X Ray ◽

X Ray Scattering ◽

Self Consistent ◽

Dynamics Simulations ◽

Ray Scattering

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Thermodynamic Consistency between Analytic Integral Equation Theory and Coarse-Grained Molecular Dynamics Simulations of Homopolymer Melts

Macromolecules ◽

10.1021/ma301502w ◽

2012 ◽

Vol 45 (20) ◽

pp. 8482-8493 ◽

Cited By ~ 28

Author(s):

J. McCarty ◽

A. J. Clark ◽

I. Y. Lyubimov ◽

M. G. Guenza

Keyword(s):

Molecular Dynamics ◽

Integral Equation ◽

Molecular Dynamics Simulations ◽

Thermodynamic Consistency ◽

Coarse Grained ◽

Integral Equation Theory ◽

Dynamics Simulations ◽

Coarse Grained Molecular Dynamics

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Molecular Dynamics Simulations and Integral Equation Theory of Alkane Chains: Comparison of Explicit and United Atom Models

Macromolecules ◽

10.1021/ma0212543 ◽

2003 ◽

Vol 36 (6) ◽

pp. 2158-2164 ◽

Cited By ~ 16

Author(s):

Mesfin Tsige ◽

John G. Curro ◽

Gary S. Grest ◽

John D. McCoy

Keyword(s):

Molecular Dynamics ◽

Integral Equation ◽

Molecular Dynamics Simulations ◽

Integral Equation Theory ◽

Dynamics Simulations

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The structure of poly(ethylene oxide) liquids: comparison of integral equation theory with molecular dynamics simulations and neutron scattering

Polymer ◽

10.1016/j.polymer.2005.03.123 ◽

2005 ◽

Vol 46 (17) ◽

pp. 6500-6506 ◽

Cited By ~ 14

Author(s):

John G. Curro ◽

Amalie L. Frischknecht

Keyword(s):

Molecular Dynamics ◽

Integral Equation ◽

Ethylene Oxide ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Integral Equation Theory ◽

Poly Ethylene Oxide ◽

Poly Ethylene ◽

Dynamics Simulations

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Thermodynamic properties and dielectric constants in water/methanol mixtures by integral equation theory and molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/b108724j ◽

2002 ◽

Vol 4 (6) ◽

pp. 942-948 ◽

Cited By ~ 19

Author(s):

Bjørn Kvamme

Keyword(s):

Molecular Dynamics ◽

Integral Equation ◽

Thermodynamic Properties ◽

Molecular Dynamics Simulations ◽

Dielectric Constants ◽

Integral Equation Theory ◽

Dynamics Simulations

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A comparison between integral equation theory and molecular dynamics simulations of dense, flexible polymer liquids

The Journal of Chemical Physics ◽

10.1063/1.457159 ◽

1989 ◽

Vol 91 (2) ◽

pp. 1357-1364 ◽

Cited By ~ 84

Author(s):

John G. Curro ◽

Kenneth S. Schweizer ◽

Gary S. Grest ◽

Kurt Kremer

Keyword(s):

Molecular Dynamics ◽

Integral Equation ◽

Molecular Dynamics Simulations ◽

Integral Equation Theory ◽

Flexible Polymer ◽

Polymer Liquids ◽

Dynamics Simulations

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Molecular dynamics simulations of athermal polymer blends: Comparison with integral equation theory

The Journal of Chemical Physics ◽

10.1063/1.469830 ◽

1995 ◽

Vol 103 (3) ◽

pp. 1208-1215 ◽

Cited By ~ 15

Author(s):

Craig S. Stevenson ◽

John G. Curro ◽

John D. McCoy ◽

Steven J. Plimpton

Keyword(s):

Molecular Dynamics ◽

Integral Equation ◽

Polymer Blends ◽

Molecular Dynamics Simulations ◽

Integral Equation Theory ◽

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 ◽

Cited By ~ 1

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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