Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study

Yang, Delian; Wang, Qiang

doi:10.1063/1.4906493

Title: Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study

Authors:

Yang, Delian ^[1]; Wang, Qiang ^[1]

Department of Chemical and Biological Engineering, Colorado State University, Fort Collins, Colorado 80523-1370, USA

Publication Date:: Fri Feb 06 00:00:00 EST 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1228525

Grant/Contract Number:: FG02-07ER46448

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: The Journal of Chemical Physics

Additional Journal Information:: Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 5; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Yang, Delian, and Wang, Qiang. Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4906493.

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                    Yang, Delian, & Wang, Qiang. Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study.  United States.  https://doi.org/10.1063/1.4906493

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                    Yang, Delian, and Wang, Qiang. Fri .  
"Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study".  United States.  https://doi.org/10.1063/1.4906493.

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@article{osti_1228525,

  title        = {Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study},

  author       = {Yang, Delian and Wang, Qiang},

  abstractNote = {},

  doi          = {10.1063/1.4906493},

  journal      = {The Journal of Chemical Physics},

  number       = 5,

  volume       = 142,

  place        = {United States},

  year         = {Fri Feb 06 00:00:00 EST 2015},

  month        = {Fri Feb 06 00:00:00 EST 2015}

}

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Title: Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study

Citation Formats

Derivation of an integral equation for pair correlation functions in molecular fluids journal, September 1973

Systematic time-scale-bridging molecular dynamics applied to flowing polymer melts journal, January 2009

Local structure of semiflexible polymer melts journal, July 1990

Reference interaction site model theory of polymeric liquids: Self‐consistent formulation and nonideality effects in dense solutions and melts journal, February 1992

Mapping of polymer melts onto liquids of soft-colloidal chains journal, January 2010

The theory of polymer solutions at intermediate concentration journal, June 1966

RISM theory of polymer liquids: Analytical results for continuum models of melts and alloys journal, December 1990

Beware of density dependent pair potentials journal, September 2002

Auxiliary sites in the RISM approximation for molecular fluids journal, June 1981

Structure of Polymer Melts and Blends: Comparison of Integral Equation Theory and Computer Simulations book, January 2005

Challenges in Multiscale Modeling of Polymer Dynamics journal, June 2013

Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back journal, January 2009

Scale-Hopping in Computer Simulations of Polymers journal, January 2002

Relating monomer to centre-of-mass distribution functions in polymer solutions journal, April 2002

Fluid and solid phases of the Gaussian core model journal, May 2000

Integral equation theory of block copolymer liquids. I. General formalism and analytic predictions for symmetric copolymers journal, May 1994

Integral equation theory of block copolymer liquids. II. Numerical results for finite hard‐core diameter chains journal, May 1994

An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale journal, May 2014

Physical Properties of Polymers Handbook book, January 2007

An Automatic Coarse-Graining and Fine-Graining Simulation Method: Application on Polyethylene journal, November 2006

Diagrammatic analysis of correlations in polymer fluids: Cluster diagrams via Edwards’ field theory journal, October 2006

Coarse-Graining in Polymer Simulation: From the Atomistic to the Mesoscopic Scale and Back journal, September 2002

Theory of the interface between immiscible polymers journal, October 1971

Measurement of molecular dimensions of polystyrene chains in the bulk polymer by low angle neutron diffraction journal, September 1973

Studying soft matter with “soft” potentials: fast lattice Monte Carlo simulations and corresponding lattice self-consistent field calculations journal, January 2009

Analysis of Classical Statistical Mechanics by Means of Collective Coordinates journal, April 1958

Fluctuating soft-sphere approach to coarse-graining of polymer models journal, January 2010

Thermodynamic Consistency in Variable-Level Coarse Graining of Polymeric Liquids journal, October 2012

Effective potentials for representing polymers in melts as chains of interacting soft particles journal, September 2013

Fast off-lattice Monte Carlo simulations with “soft” repulsive potentials journal, March 2009

Mean-field fluid behavior of the Gaussian core model journal, December 2000

Equation of state of polymer melts: General formulation of a microscopic integral equation theory journal, September 1988

Integral-equation theory of the structure of polymer melts journal, January 1987

Integral equation theory of polymer blends: Numerical investigation of molecular closure approximations journal, June 1993

Polymer reference interaction site model theory: New molecular closures for phase separating fluids and alloys journal, June 1993

Small-angle neutron scattering studies of molten and crystalline polyethylene journal, September 1976

Mesoscale model of polymer melt structure: Self-consistent mapping of molecular correlations to coarse-grained potentials journal, March 2005

Thermodynamic Consistency between Analytic Integral Equation Theory and Coarse-Grained Molecular Dynamics Simulations of Homopolymer Melts journal, October 2012

Molecular dynamics simulation for polymers in the presence of a heat bath journal, May 1986

Back matter journal, January 2010

Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids journal, September 1972

Equilibration of High Molecular Weight Polymer Melts: A Hierarchical Strategy journal, January 2014

Representability problems for coarse-grained water potentials journal, April 2007

Derivation of an integral equation for pair correlation functions in molecular fluids
journal, September 1973

Systematic time-scale-bridging molecular dynamics applied to flowing polymer melts
journal, January 2009

Local structure of semiflexible polymer melts
journal, July 1990

Reference interaction site model theory of polymeric liquids: Self‐consistent formulation and nonideality effects in dense solutions and melts
journal, February 1992

Mapping of polymer melts onto liquids of soft-colloidal chains
journal, January 2010

The theory of polymer solutions at intermediate concentration
journal, June 1966

RISM theory of polymer liquids: Analytical results for continuum models of melts and alloys
journal, December 1990

Beware of density dependent pair potentials
journal, September 2002

Auxiliary sites in the RISM approximation for molecular fluids
journal, June 1981

Structure of Polymer Melts and Blends: Comparison of Integral Equation Theory and Computer Simulations
book, January 2005

Challenges in Multiscale Modeling of Polymer Dynamics
journal, June 2013

Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back
journal, January 2009

Scale-Hopping in Computer Simulations of Polymers
journal, January 2002

Relating monomer to centre-of-mass distribution functions in polymer solutions
journal, April 2002

Fluid and solid phases of the Gaussian core model
journal, May 2000

Integral equation theory of block copolymer liquids. I. General formalism and analytic predictions for symmetric copolymers
journal, May 1994

Integral equation theory of block copolymer liquids. II. Numerical results for finite hard‐core diameter chains
journal, May 1994

An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale
journal, May 2014

Physical Properties of Polymers Handbook
book, January 2007

An Automatic Coarse-Graining and Fine-Graining Simulation Method: Application on Polyethylene
journal, November 2006

Diagrammatic analysis of correlations in polymer fluids: Cluster diagrams via Edwards’ field theory
journal, October 2006

Coarse-Graining in Polymer Simulation: From the Atomistic to the Mesoscopic Scale and Back
journal, September 2002

Theory of the interface between immiscible polymers
journal, October 1971

Measurement of molecular dimensions of polystyrene chains in the bulk polymer by low angle neutron diffraction
journal, September 1973

Studying soft matter with “soft” potentials: fast lattice Monte Carlo simulations and corresponding lattice self-consistent field calculations
journal, January 2009

Analysis of Classical Statistical Mechanics by Means of Collective Coordinates
journal, April 1958

Fluctuating soft-sphere approach to coarse-graining of polymer models
journal, January 2010

Thermodynamic Consistency in Variable-Level Coarse Graining of Polymeric Liquids
journal, October 2012

Effective potentials for representing polymers in melts as chains of interacting soft particles
journal, September 2013

Fast off-lattice Monte Carlo simulations with “soft” repulsive potentials
journal, March 2009

Mean-field fluid behavior of the Gaussian core model
journal, December 2000

Equation of state of polymer melts: General formulation of a microscopic integral equation theory
journal, September 1988

Integral-equation theory of the structure of polymer melts
journal, January 1987

Integral equation theory of polymer blends: Numerical investigation of molecular closure approximations
journal, June 1993

Polymer reference interaction site model theory: New molecular closures for phase separating fluids and alloys
journal, June 1993

Small-angle neutron scattering studies of molten and crystalline polyethylene
journal, September 1976

Mesoscale model of polymer melt structure: Self-consistent mapping of molecular correlations to coarse-grained potentials
journal, March 2005

Thermodynamic Consistency between Analytic Integral Equation Theory and Coarse-Grained Molecular Dynamics Simulations of Homopolymer Melts
journal, October 2012

Molecular dynamics simulation for polymers in the presence of a heat bath
journal, May 1986

Back matter
journal, January 2010

Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids
journal, September 1972

Equilibration of High Molecular Weight Polymer Melts: A Hierarchical Strategy
journal, January 2014

Representability problems for coarse-grained water potentials
journal, April 2007