Systematic and simulationfree coarse graining of homopolymer melts: A structurebased study
Abstract
We propose a systematic and simulationfree strategy for coarse graining of homopolymer melts, where each chain of N{sub m} monomers is uniformly divided into N segments, with the spatial position of each segment corresponding to the centerofmass of its monomers. We use integralequation theories suitable for the study of equilibrium properties of polymers, instead of manychain molecular simulations, to obtain the structural and thermodynamic properties of both original and coarsegrained (CG) systems, and quantitatively examine how the effective pair potentials between CG segments and the thermodynamic properties of CG systems vary with N. Our systematic and simulationfree strategy is much faster than those using manychain simulations, thus effectively solving the transferability problem in coarse graining, and provides the quantitative basis for choosing the appropriate Nvalues. It also avoids the problems caused by finitesize effects and statistical uncertainties in manychain simulations. Taking the simple hardcore Gaussian thread model [K. S. Schweizer and J. G. Curro, Chem. Phys. 149, 105 (1990)] as the original system, we demonstrate our strategy applied to structurebased coarse graining, which is quite general and versatile, and compare in detail the various integralequation theories and closures for coarse graining. Our numerical results show that the effective CG potentialsmore »
 Authors:

 Department of Chemical and Biological Engineering, Colorado State University, Fort Collins, Colorado 805231370 (United States)
 Publication Date:
 OSTI Identifier:
 22416087
 Resource Type:
 Journal Article
 Journal Name:
 Journal of Chemical Physics
 Additional Journal Information:
 Journal Volume: 142; Journal Issue: 5; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 00219606
 Country of Publication:
 United States
 Language:
 English
 Subject:
 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPARATIVE EVALUATIONS; DIAGRAMS; EQUILIBRIUM; INTEGRAL EQUATIONS; MASS; MONOMERS; POLYMERS; POTENTIALS; SIMULATION; THERMODYNAMIC PROPERTIES
Citation Formats
Yang, Delian, and Wang, Qiang. Systematic and simulationfree coarse graining of homopolymer melts: A structurebased study. United States: N. p., 2015.
Web. doi:10.1063/1.4906493.
Yang, Delian, & Wang, Qiang. Systematic and simulationfree coarse graining of homopolymer melts: A structurebased study. United States. https://doi.org/10.1063/1.4906493
Yang, Delian, and Wang, Qiang. Sat .
"Systematic and simulationfree coarse graining of homopolymer melts: A structurebased study". United States. https://doi.org/10.1063/1.4906493.
@article{osti_22416087,
title = {Systematic and simulationfree coarse graining of homopolymer melts: A structurebased study},
author = {Yang, Delian and Wang, Qiang},
abstractNote = {We propose a systematic and simulationfree strategy for coarse graining of homopolymer melts, where each chain of N{sub m} monomers is uniformly divided into N segments, with the spatial position of each segment corresponding to the centerofmass of its monomers. We use integralequation theories suitable for the study of equilibrium properties of polymers, instead of manychain molecular simulations, to obtain the structural and thermodynamic properties of both original and coarsegrained (CG) systems, and quantitatively examine how the effective pair potentials between CG segments and the thermodynamic properties of CG systems vary with N. Our systematic and simulationfree strategy is much faster than those using manychain simulations, thus effectively solving the transferability problem in coarse graining, and provides the quantitative basis for choosing the appropriate Nvalues. It also avoids the problems caused by finitesize effects and statistical uncertainties in manychain simulations. Taking the simple hardcore Gaussian thread model [K. S. Schweizer and J. G. Curro, Chem. Phys. 149, 105 (1990)] as the original system, we demonstrate our strategy applied to structurebased coarse graining, which is quite general and versatile, and compare in detail the various integralequation theories and closures for coarse graining. Our numerical results show that the effective CG potentials for various N and closures can be collapsed approximately onto the same curve, and that structurebased coarse graining cannot give thermodynamic consistency between original and CG systems at any N < N{sub m}.},
doi = {10.1063/1.4906493},
url = {https://www.osti.gov/biblio/22416087},
journal = {Journal of Chemical Physics},
issn = {00219606},
number = 5,
volume = 142,
place = {United States},
year = {2015},
month = {2}
}