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Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics

Zheng, Mei and Jaramillo-Botero, Andres and Ju, Xue-Hai and Goddard, William A., III (2021) Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics. Physical Chemistry Chemical Physics, 23 (18). pp. 10909-10918. ISSN 1463-9076. doi:10.1039/d0cp05767c. https://resolver.caltech.edu/CaltechAUTHORS:20210505-095614053

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Abstract

We developed a new coarse-grained (CG) molecular dynamics force field for polyacrylamide (PAM) polymer based on fitting to the quantum mechanics (QM) equation of state (EOS). In this method, all nonbond interactions between representative beads are parameterized using a series of QM-EOS, which significantly improves the accuracy in comparison to common CG methods derived from atomistic molecular dynamics. This CG force-field has both higher accuracy and improved computational efficiency with respect to the OPLS atomistic force field. The nonbond components of the EOS were obtained from cold-compression curves on PAM crystals with rigid chains, while the covalent terms that contribute to the EOS were obtained using relaxed chains. For describing PAM gels we developed water–PAM interaction parameters using the same method. We demonstrate that the new CG-PAM force field reproduces the EOS of PAM crystals, isolated PAM chains, and water–PAM systems, while successfully predicting such experimental quantities as density, specific heat capacity, thermal conductivity and melting point.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1039/d0cp05767cDOIArticle
http://www.rsc.org/suppdata/d0/cp/d0cp05767c/d0cp05767c1.pdfPublisherSupplementary Information
ORCID:
AuthorORCID
Jaramillo-Botero, Andres0000-0003-2844-0756
Ju, Xue-Hai0000-0002-9668-3066
Goddard, William A., III0000-0003-0097-5716
Additional Information:© the Owner Societies 2021. Submitted 10 Nov 2020; Accepted 28 Mar 2021; First published 28 Apr 2021. MZ thanks the China Scholarship Council for their support of this work (No. 201906840102). WAG thanks NSF (CBET-1805022) for support. We thank Richard P. Feynman Center's STTR program (DE-SC0017710) for support. There are no conflicts to declare.
Funders:
Funding AgencyGrant Number
China Scholarship Council201906840102
NSFCBET-1805022
Department of Energy (DOE)DE-SC0017710
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG1430
Issue or Number:18
DOI:10.1039/d0cp05767c
Record Number:CaltechAUTHORS:20210505-095614053
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20210505-095614053
Official Citation:Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics. Phys. Chem. Chem. Phys., 2021, 23, 10909-10918; DOI: 10.1039/d0cp05767c
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:108978
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:05 May 2021 17:26
Last Modified:06 Jun 2021 04:45

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