Multiscale simulation in polymer science

被引：77

作者：

Kremer, K ^{[1
]}

Müller-Plathe, F ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, D-55021 Mainz, Germany

来源：

MOLECULAR SIMULATION | 2002年 / 28卷 / 8-9期

关键词：

computer simulation (Monte Carlo; molecular dynamics); atomistic models; coarse-grained models; multiscale modelling;

D O I：

10.1080/0892702021000002458

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 paper gives a short overview on recent approaches to link several time and length scales in soft matter simulations. Special attention is given to the fact that in contrast to low molecular weight compounds, intramolecular entropy is as important as the energetic contribution. First applications to industrially relevant problems are mentioned.

引用

收藏

页码：729 / 750

页数：22

相关论文

共 39 条

[1] The MesoDyn project: software for mesoscale chemical engineering [J].

Altevogt, P ;

Evers, OA ;

Fraaije, JGEM ;

Maurits, NM ;

van Vlimmeren, BAC .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 463 (1-2) :139-143

[2]

Baschnagel J, 2000, ADV POLYM SCI, V152, P41

[3] Block copolymers - Designer soft materials [J].

Bates, FS ;

Fredrickson, GH .

PHYSICS TODAY, 1999, 52 (02) :32-38

[4] Accurate effective pair potentials for polymer solutions [J].

Bolhuis, PG ;

Louis, AA ;

Hansen, JP ;

Meijer, EJ .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (09) :4296-4311

[5] Polymers near metal surfaces: Selective adsorption and global conformations [J].

Delle Site, L ;

Abrams, CF ;

Alavi, A ;

Kremer, K .

PHYSICAL REVIEW LETTERS, 2002, 89 (15) :156103/1-156103/4

[6] Reverse mapping of coarse-grained polyethylene chains from the second nearest neighbor diamond lattice to an atomistic model in continuous space [J].

Doruker, P ;

Mattice, WL .

MACROMOLECULES, 1997, 30 (18) :5520-5526

[7] Spatial correlations in polycarbonates:: Neutron scattering and simulation [J].

Eilhard, J ;

Zirkel, A ;

Tschöp, W ;

Hahn, O ;

Kremer, K ;

Schärpf, O ;

Richter, D ;

Buchenau, U .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (03) :1819-1830

[8] STATISTICAL-MECHANICS OF DISSIPATIVE PARTICLE DYNAMICS [J].

ESPANOL, P ;

WARREN, P .

EUROPHYSICS LETTERS, 1995, 30 (04) :191-196

[9] Soft ellipsoid model for Gaussian polymer chains [J].

Eurich, F ;

Maass, P .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (17) :7655-7668

[10]

Faller R, 1999, J COMPUT CHEM, V20, P1009, DOI 10.1002/(SICI)1096-987X(19990730)20:10<1009::AID-JCC3>3.0.CO

← 1 2 3 4 →