Development of a coarse-grained force field model of polymeric 1-vinyl-3-ethylimidazolium tetrafluoroborate ionic liquids

Qifeng Li; Yandong Guo; Jiahuan Tong; Hongyan He; Xiaochun Zhang; Feng Huo

doi:10.1016/j.cplett.2020.137656

Development of a coarse-grained force field model of polymeric 1-vinyl-3-ethylimidazolium tetrafluoroborate ionic liquids

Qifeng Li, Yandong Guo^*, Jiahuan Tong, Hongyan He, Xiaochun Zhang, Feng Huo

^*Corresponding author for this work

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

A novel coarse-grained (CG) model for poly (1-vinyl-3-ethylimidazolium) tetrafluoroborate ([PVEim][BF₄]) was developed with the all-atom (AA) molecular dynamics simulations as a benchmark. In this model, the bonded and non-bonded potential parameters of CG force field were obtained by Boltzmann and iterative Boltzmann inversion, respectively. The simulation results show that the novel CG model can accurately describe the structural characteristics and reproduce the thermodynamic properties comparing with the AA force field model. The deviation of densities values between CG model and experiment was within 5% at 298 K. This work can be a useful guide to the computational for large-scale PILs systems.

Original language	English
Article number	137656
Journal	Chemical Physics Letters
Volume	754
Number of pages	8
ISSN	0009-2614
DOIs	https://doi.org/10.1016/j.cplett.2020.137656
Publication status	Published - 2020

Keywords

Coarse-grained
Iterative Boltzmann inversion
Molecular simulation
Poly(ionic liquid)s

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@article{ca8592e1987d4dc5813cc7be34f4a649,

title = "Development of a coarse-grained force field model of polymeric 1-vinyl-3-ethylimidazolium tetrafluoroborate ionic liquids",

abstract = "A novel coarse-grained (CG) model for poly (1-vinyl-3-ethylimidazolium) tetrafluoroborate ([PVEim][BF4]) was developed with the all-atom (AA) molecular dynamics simulations as a benchmark. In this model, the bonded and non-bonded potential parameters of CG force field were obtained by Boltzmann and iterative Boltzmann inversion, respectively. The simulation results show that the novel CG model can accurately describe the structural characteristics and reproduce the thermodynamic properties comparing with the AA force field model. The deviation of densities values between CG model and experiment was within 5% at 298 K. This work can be a useful guide to the computational for large-scale PILs systems.",

keywords = "Coarse-grained, Iterative Boltzmann inversion, Molecular simulation, Poly(ionic liquid)s",

author = "Qifeng Li and Yandong Guo and Jiahuan Tong and Hongyan He and Xiaochun Zhang and Feng Huo",

year = "2020",

doi = "10.1016/j.cplett.2020.137656",

language = "English",

volume = "754",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

}

TY - JOUR

T1 - Development of a coarse-grained force field model of polymeric 1-vinyl-3-ethylimidazolium tetrafluoroborate ionic liquids

AU - Li, Qifeng

AU - Guo, Yandong

AU - Tong, Jiahuan

AU - He, Hongyan

AU - Zhang, Xiaochun

AU - Huo, Feng

PY - 2020

Y1 - 2020

N2 - A novel coarse-grained (CG) model for poly (1-vinyl-3-ethylimidazolium) tetrafluoroborate ([PVEim][BF4]) was developed with the all-atom (AA) molecular dynamics simulations as a benchmark. In this model, the bonded and non-bonded potential parameters of CG force field were obtained by Boltzmann and iterative Boltzmann inversion, respectively. The simulation results show that the novel CG model can accurately describe the structural characteristics and reproduce the thermodynamic properties comparing with the AA force field model. The deviation of densities values between CG model and experiment was within 5% at 298 K. This work can be a useful guide to the computational for large-scale PILs systems.

AB - A novel coarse-grained (CG) model for poly (1-vinyl-3-ethylimidazolium) tetrafluoroborate ([PVEim][BF4]) was developed with the all-atom (AA) molecular dynamics simulations as a benchmark. In this model, the bonded and non-bonded potential parameters of CG force field were obtained by Boltzmann and iterative Boltzmann inversion, respectively. The simulation results show that the novel CG model can accurately describe the structural characteristics and reproduce the thermodynamic properties comparing with the AA force field model. The deviation of densities values between CG model and experiment was within 5% at 298 K. This work can be a useful guide to the computational for large-scale PILs systems.

KW - Coarse-grained

KW - Iterative Boltzmann inversion

KW - Molecular simulation

KW - Poly(ionic liquid)s

U2 - 10.1016/j.cplett.2020.137656

DO - 10.1016/j.cplett.2020.137656

M3 - Journal article

AN - SCOPUS:85085753822

VL - 754

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

M1 - 137656

ER -