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
收藏
页码：10394 / 10406
页数：13
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