A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide)
Abstract
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.
- Authors:
-
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1239146
- Report Number(s):
- SAND-2015-10665J
Journal ID: ISSN 0021-9606; JCPSA6; 614871; TRN: US1600399
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 143; Journal Issue: 24; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Abbott, Lauren J., and Stevens, Mark J. A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide). United States: N. p., 2015.
Web. doi:10.1063/1.4938100.
Abbott, Lauren J., & Stevens, Mark J. A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide). United States. https://doi.org/10.1063/1.4938100
Abbott, Lauren J., and Stevens, Mark J. Tue .
"A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide)". United States. https://doi.org/10.1063/1.4938100. https://www.osti.gov/servlets/purl/1239146.
@article{osti_1239146,
title = {A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide)},
author = {Abbott, Lauren J. and Stevens, Mark J.},
abstractNote = {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.},
doi = {10.1063/1.4938100},
journal = {Journal of Chemical Physics},
number = 24,
volume = 143,
place = {United States},
year = {Tue Dec 22 00:00:00 EST 2015},
month = {Tue Dec 22 00:00:00 EST 2015}
}
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