AN IMPROVED POTENTIAL MODEL FOR N-HEXADECANE MOLECULAR-DYNAMICS SIMULATIONS UNDER EXTREME CONDITIONS

被引:33
作者
CHYNOWETH, S
MICHOPOULOS, Y
机构
[1] Shell Research Limited, Thornton Research Centre, Chester, CH1 3SH
关键词
D O I
10.1080/00268979400100091
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
A potential model is proposed and used in equilibrium and non-equilibrium molecular dynamics simulations of n-hexadecane at high temperatures and pressures. The model is an extension of the Ryckaert and Bellemans model with added intramolecular terms and modified intermolecular parameters. The latter were modified to ensure that the values of selected thermodynamic parameters, calculated by equilibrium simulations, are in agreement with their corresponding experimental ones. Used in non-equilibrium simulations, the proposed model also yields more accurate viscosity values than those previously published. As a byproduct of the potential model development, the sensitivity of certain theological parameters to values in the intermolecular parameter set is also investigated.
引用
收藏
页码:133 / 141
页数:9
相关论文
共 24 条
[21]   MOLECULAR-DYNAMICS OF LIQUID BUTANE [J].
TOXVAERD, S .
JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (06) :3808-3813
[22]   A DIRECT METHOD OF DETERMINING THE COUPLING BETWEEN INTERNAL MOLECULAR MOTIONS AND TRANSPORT-PROPERTIES - APPLICATION TO LIQUID N-BUTANE [J].
TRAVIS, KP ;
BROWN, D ;
CLARKE, JHR .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1524-1530
[23]   MOLECULAR MECHANICS CALCULATIONS ON ALKANES AND NON-CONJUGATED ALKENES [J].
WHITE, DNJ ;
BOVILL, MJ .
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1977, (12) :1610-1623
[24]  
1953, PRESSURE VISCOSITY R, V2