Molecular dynamics study of the conformational properties of branched alkanes

被引：6

作者：

Lahtela, M

Pakkanen, TA

Nissfolk, F

机构：

[1] UNIV JOENSUU,DEPT CHEM,FIN-80101 JOENSUU,FINLAND

[2] NESTE LTD,CTR TECHNOL,FIN-06101 PORVOO,FINLAND

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 33期

关键词：

D O I：

10.1021/jp971228k

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：

Molecular dynamics simulations were carried out to study the conformational properties of branched alkanes (C40H82) The populations of different isomeric conformers, cooperative transitions, and transition rates by analyzing a trajectory at 450 K in the gas phase were calculated. The results extracted from the molecular dynamics trajectory were mostly in very good agreement with the results for previously simulated n-alkanes.

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收藏

页码：5949 / 5952

页数：4

相关论文

共 27 条

[1]

ALLEN MP, 1986, COMPUTER SIMULATION

[2] THE SYN ROTATIONAL BARRIER IN BUTANE [J].

ALLINGER, NL ;

GREV, RS ;

YATES, BF ;

SCHAEFER, HF .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (01) :114-118

[3] MONTE-CARLO SIMULATION OF MODELS FOR SINGLE POLYETHYLENE COILS [J].

BASCHNAGEL, J ;

QIN, K ;

PAUL, W ;

BINDER, K .

MACROMOLECULES, 1992, 25 (12) :3117-3124

[4] A MOLECULAR-DYNAMICS STUDY OF CHAIN CONFIGURATIONS IN N-ALKANE-LIKE LIQUIDS [J].

BROWN, D ;

CLARKE, JHR ;

OKUDA, M ;

YAMAZAKI, T .

JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (02) :1684-1692

[5] RHEOLOGY OF N-ALKANES BY NONEQUILIBRIUM MOLECULAR-DYNAMICS [J].

EDBERG, R ;

MORRISS, GP ;

EVANS, DJ .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (08) :4555-4570

[6]

Haile J. M., 1992, MOL DYNAMICS SIMULAT

[7] A STUDY OF CONFORMATIONAL EQUILIBRIA IN CHAIN MOLECULES .1. LIQUID N-BUTANE [J].

HAYASHI, H ;

TANAKA, H ;

NAKANISHI, K .

MOLECULAR SIMULATION, 1993, 9 (06) :401-415

[8] BROWNIAN DYNAMICS STUDY OF POLYMER CONFORMATIONAL TRANSITIONS [J].

HELFAND, E ;

WASSERMAN, ZR ;

WEBER, TA .

JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (04) :2016-2017

[9] MOLECULAR MODELING OF POLY-ALPHA-OLEFIN SYNTHETIC OILS [J].

LAHTELA, M ;

PAKKANEN, TA ;

NISSFOLK, F .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (25) :10267-10271

[10] MONTE-CARLO COMPUTER SIMULATION OF CHAIN MOLECULES .3. SIMULATION OF ALKANE MOLECULES [J].

LAL, M ;

SPENCER, D .

MOLECULAR PHYSICS, 1971, 22 (04) :649-&