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.
- OSTI ID:
- 22493433
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 143; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Multiscale Modeling Scheme for Simulating Polymeric Melts: Application to Poly(Ethylene Oxide)
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journal | December 2017 |
Tuning the collapse transition of weakly charged polymers by ion-specific screening and adsorption
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journal | January 2018 |
| Tuning the Collapse Transition of Weakly Charged Polymers by Ion-Specific Screening and Adsorption | preprint | August 2018 |
| Tuning the collapse transition of weakly charged polymers by ion-specific screening and adsorption | preprint | January 2018 |
Solvation dynamics of N -substituted acrylamide polymers and the importance for phase transition behavior
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journal | January 2020 |
| Tuning the Collapse Transition of Weakly Charged Polymers by Ion-Specific Screening and Adsorption | preprint | August 2018 |
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