Conformational Properties of a Polymer in an Ionic Liquid: Computer Simulations and Integral Equation Theory of a Coarse-Grained Model

The Journal of Physical Chemistry B ◽

10.1021/jp508876q ◽

2014 ◽

Vol 119 (29) ◽

pp. 9091-9097 ◽

Author(s):

Eunsong Choi ◽

Arun Yethiraj

Keyword(s):

Integral Equation ◽

Ionic Liquid ◽

Computer Simulations ◽

Coarse Grained ◽

Integral Equation Theory ◽

Coarse Grained Model ◽

Conformational Properties

Download Full-text

Integral equation theory for atactic polystyrene melt with a coarse-grained model

The Journal of Chemical Physics ◽

10.1063/1.2038891 ◽

2005 ◽

Vol 123 (12) ◽

pp. 124905 ◽

Author(s):

Lei Zhao ◽

Yi-Gui Li ◽

Jianguo Mi ◽

Chongli Zhong

Keyword(s):

Integral Equation ◽

Coarse Grained ◽

Integral Equation Theory ◽

Polystyrene Melt ◽

Coarse Grained Model ◽

Atactic Polystyrene

Download Full-text

Coarse-grained model of a nanoscale-segregated ionic liquid for simulations of low-temperature structure and dynamics

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/abe606 ◽

2021 ◽

Vol 33 (20) ◽

pp. 204002

Author(s):

Sebastian Kloth ◽

Marvin P Bernhardt ◽

Nico F A van der Vegt ◽

Michael Vogel

Keyword(s):

Ionic Liquid ◽

Low Temperature ◽

Coarse Grained ◽

Temperature Structure ◽

Coarse Grained Model ◽

Structure And Dynamics

Download Full-text

A coarse-grained model for polylactide: glass transition temperature and conformational properties

Journal of Polymer Research ◽

10.1007/s10965-016-1037-y ◽

2016 ◽

Vol 23 (7) ◽

Author(s):

Khongvit Prasitnok

Keyword(s):

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Coarse Grained ◽

Coarse Grained Model ◽

Conformational Properties

Download Full-text

Structure of Polymer Melts and Blends: Comparison of Integral Equation Theory and Computer Simulations

Advanced Computer Simulation - Advances in Polymer Science ◽

10.1007/b99431 ◽

2005 ◽

pp. 209-252 ◽

Author(s):

David R. Heine ◽

Gary S. Grest ◽

John G. Curro

Keyword(s):

Integral Equation ◽

Computer Simulations ◽

Polymer Melts ◽

Integral Equation Theory

Download Full-text

Thermodynamic properties of a coarse-grained model of hydrocarbon polymers. Computer simulations on articulated chain structures

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9959102457 ◽

1995 ◽

Vol 91 (16) ◽

pp. 2457 ◽

Author(s):

Nishant Kacker ◽

Jeffrey D. Weinhold ◽

Sanat K. Kumar

Keyword(s):

Thermodynamic Properties ◽

Computer Simulations ◽

Coarse Grained ◽

Coarse Grained Model ◽

Hydrocarbon Polymers

Download Full-text

Fragility, Stokes–Einstein violation, and correlated local excitations in a coarse-grained model of an ionic liquid

Physical Chemistry Chemical Physics ◽

10.1039/b921725h ◽

2010 ◽

Vol 12 (8) ◽

pp. 2001 ◽

Author(s):

Daun Jeong ◽

M. Y. Choi ◽

Hyung J. Kim ◽

YounJoon Jung

Keyword(s):

Ionic Liquid ◽

Coarse Grained ◽

Coarse Grained Model

Download Full-text

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 ◽

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

Download Full-text

Self-Assembly of Peptide Scaffolds in Biosilica Formation: Computer Simulations of a Coarse-Grained Model

Journal of the American Chemical Society ◽

10.1021/ja061211s ◽

2006 ◽

Vol 128 (31) ◽

pp. 10111-10117 ◽

Author(s):

Leonardo Lenoci ◽

Philip J. Camp

Keyword(s):

Computer Simulations ◽

Self Assembly ◽

Coarse Grained ◽

Coarse Grained Model ◽

Peptide Scaffolds

Download Full-text

The study of structure formation in a polymer-containing ionic liquid in terms of the integral equation theory

Polymer Science Series A ◽

10.1134/s0965545x11030084 ◽

2011 ◽

Vol 53 (3) ◽

pp. 252-260 ◽

Author(s):

L. V. Zherenkova ◽

P. V. Komarov

Keyword(s):

Integral Equation ◽

Ionic Liquid ◽

Structure Formation ◽

Integral Equation Theory

Download Full-text

A coarse-grained model of ionic liquid crystals: the effect of stoichiometry on the stability of the ionic nematic phase

Physical Chemistry Chemical Physics ◽

10.1039/c9cp03296g ◽

2019 ◽

Vol 21 (36) ◽

pp. 20327-20337 ◽

Author(s):

Giacomo Saielli ◽

Katsuhiko Satoh

Keyword(s):

Ionic Liquid ◽

Nematic Phase ◽

Stoichiometric Composition ◽

Charged Particles ◽

Coarse Grained ◽

Thermal Range ◽

Coarse Grained Model ◽

Lennard Jones ◽

Ionic Liquid Crystals ◽

The thermal range of the ionic nematic phase is strongly influenced by the stoichiometric composition of the [GB]n[LJ]msalt in mixtures of Gay-Berne and Lennard-Jones charged-particles.

Download Full-text