Development and Application of a Coarse-Grained Model for PNIPAM by Iterative Boltzmann Inversion and Its Combination with Lattice Boltzmann Hydrodynamics

被引：12

作者：

Botan, Vitalie ^{[1
]}

Ustach, Vincent D. ^{[2
]}

Leonhard, Kai ^{[1
]}

Faller, Roland ^{[2
]}

机构：

[1] Rhein Westfal TH Aachen, Lehrstuhl Tech Thermodynam, Schinkelstr 8, D-52062 Aachen, Germany

[2] Univ Calif Davis, Dept Chem Engn, Davis, CA 95616 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2017年 / 121卷 / 45期

关键词：

MOLECULAR-DYNAMICS SIMULATION; ATOM FORCE-FIELD; POLY(N-ISOPROPYLACRYLAMIDE) OLIGOMERS; CONFORMATIONAL TRANSITIONS; RESPONSIVE POLYMERS; CHAIN; PROTEINS; TEMPERATURE; DEPENDENCE; SOLVATION;

D O I：

10.1021/acs.jpcb.7b07818

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The polymer poly(N-isopropylacrylamide) (PNI-PAM) is studied using a novel combination of multiscale modeling methodologies. We develop an iterative Boltzmann inversion potential of concentrated PNIPAM solutions and combine it with lattice Boltzmann as a Navier Stokes equation solver for the solvent. We study in detail the influence of the methodology on statics and dynamics of the system. The combination is successful and significantly simpler and faster than other mapping techniques for polymer solution while keeping the correct hydrodynamics. The model can semiquantitatively describe the correct phase behavior and polymer dynamics.

引用

页码：10394 / 10406

页数：13

共 50 条

[1] Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion
Moore, Timothy C.
Iacovella, Christopher R.
McCabe, Clare
FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, 2016, : 37 - 52
[2] A structural coarse-grained model for clays using simple iterative Boltzmann inversion
Schaettle, Karl
Pestana, Luis Ruiz
Head-Gordon, Teresa
Lammers, Laura Nielsen
JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (22):
[3] Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion
Moore, Timothy C.
Iacovella, Christopher R.
McCabe, Clare
JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (22):
[4] Coarse-Grained Modeling of Polystyrene in Various Environments by Iterative Boltzmann Inversion
Bayramoglu, Beste
Faller, Roland
MACROMOLECULES, 2012, 45 (22) : 9205 - 9219
[5] Constructing coarse-grained skyrmion potentials from experimental data with Iterative Boltzmann Inversion
Ge, Yuqing
Rothoerl, Jan
Brems, Maarten A.
Kerber, Nico
Gruber, Raphael
Dohi, Takaaki
Klaeui, Mathias
Virnau, Peter
COMMUNICATIONS PHYSICS, 2023, 6 (01)
[6] Constructing coarse-grained skyrmion potentials from experimental data with Iterative Boltzmann Inversion
Yuqing Ge
Jan Rothörl
Maarten A. Brems
Nico Kerber
Raphael Gruber
Takaaki Dohi
Mathias Kläui
Peter Virnau
Communications Physics, 6
[7] Derived Coarse-Grained Potentials for Semicrystalline Polymers with a Blended Multistate Iterative Boltzmann Inversion Method
Eghlidos, Omid
Oswald, Jay
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (24) : 9445 - 9456
[8] Coarse-grained numerical bifurcation analysis of lattice Boltzmann models
Van Leemput, P
Lust, KWA
Kevrekidis, IG
PHYSICA D-NONLINEAR PHENOMENA, 2005, 210 (1-2) : 58 - 76
[9] Development of a coarse-grained lipid model, LIME 2.0, for DSPE using multistate iterative Boltzmann inversion and discontinuous molecular dynamics simulations
Wang, Kye Won
Wang, Yiming
Hall, Carol K.
FLUID PHASE EQUILIBRIA, 2020, 521
[10] Scalability of Coarse-Grained Potentials Generated from Iterative Boltzmann Inversion for Polymers: Case Study on Polycarbonates
Choudhury, Chandan Kumar
Carbone, Paola
Roy, Sudip
MACROMOLECULAR THEORY AND SIMULATIONS, 2016, 25 (03) : 274 - 286

← 1 2 3 4 5 →