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Abbott LJ, Stevens MJ. A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide). J Chem Phys. 2015;143(24):244901doi: 10.1063/1.4938100.
Abbott, L. J., & Stevens, M. J. (2015). A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide). The Journal of chemical physics, 143(24), 244901. https://doi.org/10.1063/1.4938100
Abbott, Lauren J, and Stevens, Mark J. "A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide)." The Journal of chemical physics vol. 143,24 (2015): 244901. doi: https://doi.org/10.1063/1.4938100
Abbott LJ, Stevens MJ. A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide). J Chem Phys. 2015 Dec 28;143(24):244901. doi: 10.1063/1.4938100. PMID: 26723705.
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J Chem Phys. 2015 Dec 28;143(24):244901. doi: 10.1063/1.4938100.

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

The Journal of chemical physics

Lauren J Abbott, Mark J Stevens

Affiliations

  1. Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.

PMID: 26723705 DOI: 10.1063/1.4938100

Abstract

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.

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