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

M Zheng and A Jaramillo-Botero and XH Ju and WA Goddard, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10909-10918 (2021).

DOI: 10.1039/d0cp05767c

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.

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