A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide)

Abbott, Lauren J.; Stevens, Mark J.

doi:10.1063/1.4938100

A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide)

Journal Article · Tue Dec 22 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4938100· OSTI ID:1239146

Abbott, Lauren J. ^[1]; Stevens, Mark J. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

In this study, a coarse-grained (CG) model is developed for the thermoresponsive polymer poly(N-isopropylacrylamide) (PNIPAM), using a hybrid top-down and bottom-up approach. Nonbonded parameters are fit to experimental thermodynamic data following the procedures of the SDK (Shinoda, DeVane, and Klein) CG force field, with minor adjustments to provide better agreement with radial distribution functions from atomistic simulations. Bonded parameters are fit to probability distributions from atomistic simulations using multi-centered Gaussian-based potentials. The temperature-dependent potentials derived for the PNIPAM CG model in this work properly capture the coil–globule transition of PNIPAM single chains and yield a chain-length dependence consistent with atomistic simulations.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1239146

Alternate ID(s):: OSTI ID: 22493433

Report Number(s):: SAND--2015-10665J; 614871

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 143; ISSN JCPSA6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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