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

Zheng, Mei; Jaramillo-Botero, Andres; Ju, Xue-hai; Goddard, William A.

doi:10.1039/D0CP05767C

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

Journal Article · Fri Jan 01 00:00:00 EST 2021 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/D0CP05767C· OSTI ID:1779965

Zheng, Mei ^[1]; ^[2]; ^[3]; ^[2]

Materials and Process Simulation Center, California Institute of Technology, Pasadena, USA, Key Laboratory of Soft Chemistry and Functional Materials of MOE
Materials and Process Simulation Center, California Institute of Technology, Pasadena, USA
Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, P. R. China

Developing a coarse-grained force field for polyacrylamide based on quantum mechanics equation of state.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

OSTI ID:: 1779965

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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