skip to main content

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

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.
Authors:
;  [1]
  1. Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)
Publication Date:
OSTI Identifier:
22493433
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACRYLAMIDE; CAPTURE; ORGANIC POLYMERS; POTENTIALS; SPATIAL DISTRIBUTION; TEMPERATURE DEPENDENCE; THERMODYNAMICS; YIELDS