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

被引：13

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 71 条

[51] Hybrid Approaches to Coarse-Graining using the VOTCA Package: Liquid Hexane [J].

Ruehle, Victor ;

Junghans, Christoph .

MACROMOLECULAR THEORY AND SIMULATIONS, 2011, 20 (07) :472-477

[52] Versatile Object-Oriented Toolkit for Coarse-Graining Applications [J].

Ruehle, Victor ;

Junghans, Christoph ;

Lukyanov, Alexander ;

Kremer, Kurt ;

Andrienko, Denis .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (12) :3211-3223

[53] NUMERICAL-INTEGRATION OF CARTESIAN EQUATIONS OF MOTION OF A SYSTEM WITH CONSTRAINTS - MOLECULAR-DYNAMICS OF N-ALKANES [J].

RYCKAERT, JP ;

CICCOTTI, G ;

BERENDSEN, HJC .

JOURNAL OF COMPUTATIONAL PHYSICS, 1977, 23 (03) :327-341

[54] Cononsolvency of poly-N-isopropyl acrylamide (PNIPAM): Microgels versus linear chains and macrogels [J].

Scherzinger, Christine ;

Schwarz, Annett ;

Bardow, Andre ;

Leonhard, Kai ;

Richtering, Walter .

CURRENT OPINION IN COLLOID & INTERFACE SCIENCE, 2014, 19 (02) :84-94

[55] Thermo- and pH-responsive polymers in drug delivery [J].

Schmaljohann, Dirk .

ADVANCED DRUG DELIVERY REVIEWS, 2006, 58 (15) :1655-1670

[56] An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase [J].

Schuler, LD ;

Daura, X ;

Van Gunsteren, WF .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2001, 22 (11) :1205-1218

[57] Dissipative particle dynamics:: A useful thermostat for equilibrium and nonequilibrium molecular dynamics simulations -: art. no. 046702 [J].

Soddemann, T ;

Dünweg, B ;

Kremer, K .

PHYSICAL REVIEW E, 2003, 68 (04)

[58] Empirical potential Monte Carlo simulation of fluid structure [J].

Soper, AK .

CHEMICAL PHYSICS, 1996, 202 (2-3) :295-306

[59] AN AB-INITIO CFF93 ALL-ATOM FORCE-FIELD FOR POLYCARBONATES [J].

SUN, H ;

MUMBY, SJ ;

MAPLE, JR ;

HAGLER, AT .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (07) :2978-2987

[60] Multiscale modeling of polystyrene in various environments [J].

Sun, Qi ;

Pon, Florence R. ;

Faller, Roland .

FLUID PHASE EQUILIBRIA, 2007, 261 (1-2) :35-40

← 1 2 3 4 5 6 7 8 →