Molecular simulations in chemical engineering: Present and future

被引：43

作者：

de Pablo, JJ ^{[1
]}

Escobedo, FA

机构：

[1] Univ Wisconsin, Dept Chem Engn, Madison, WI 53706 USA

[2] Cornell Univ, Sch Chem & Biomol Engn, Ithaca, NY 14853 USA

来源：

AICHE JOURNAL | 2002年 / 48卷 / 12期

关键词：

D O I：

10.1002/aic.690481202

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

[No abstract available]

引用

页码：2716 / 2721

页数：6

共 53 条

[1] Spanning the length scales in dynamic simulation [J].

Abraham, FF ;

Broughton, JQ ;

Bernstein, N ;

Kaxiras, E .

COMPUTERS IN PHYSICS, 1998, 12 (06) :538-546

[2] Standard conformations for the canonical structures of immunoglobulins [J].

AlLazikani, B ;

Lesk, AM ;

Chothia, C .

JOURNAL OF MOLECULAR BIOLOGY, 1997, 273 (04) :927-948

[3] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].

BROOKS, BR ;

BRUCCOLERI, RE ;

OLAFSON, BD ;

STATES, DJ ;

SWAMINATHAN, S ;

KARPLUS, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) :187-217

[4] Configurational entropy effects during sorption of hexane isomers in silicalite [J].

Calero, S ;

Smit, B ;

Krishna, R .

JOURNAL OF CATALYSIS, 2001, 202 (02) :395-401

[5] Comparison of resist collapse properties for deep ultraviolet and 193 nm resist platforms [J].

Cao, HB ;

Nealey, PF ;

Domke, WD .

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 2000, 18 (06) :3303-3307

[6] Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols [J].

Chen, B ;

Potoff, JJ ;

Siepmann, JI .

JOURNAL OF PHYSICAL CHEMISTRY B, 2001, 105 (15) :3093-3104

[7] Applied thermodynamics for process modeling [J].

Chen, CC ;

Mathias, PM .

AICHE JOURNAL, 2002, 48 (02) :194-200

[8] Supercooled liquids and the glass transition [J].

Debenedetti, PG ;

Stillinger, FH .

NATURE, 2001, 410 (6825) :259-267

[9] Canonical antigen-binding loop structures in immunoglobulins: More structures, more canonical classes? [J].

Decanniere, K ;

Muyldermans, S ;

Wyns, L .

JOURNAL OF MOLECULAR BIOLOGY, 2000, 300 (01) :83-91

[10] A new intermolecular potential model for the n-alkane homologous series [J].

Errington, JR ;

Panagiotopoulos, AZ .

JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (30) :6314-6322

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