Numerical prediction of the melting curve of n-octane

被引:51
作者
Polson, JM [1 ]
Frenkel, D [1 ]
机构
[1] FOM, Inst Atom & Mol Phys, NL-1098 SJ Amsterdam, Netherlands
关键词
D O I
10.1063/1.479409
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
We compute the melting curve of n-octane using Molecular Dynamics simulations with a realistic all-atom molecular model. Thermodynamic integration methods are used to calculate the free energy of the system in both the crystalline solid and isotropic liquid phases. The Gibbs-Duhem integration procedure is used to calculate the melting curve, starting with an initial point obtained from the free energy calculations. The calculations yield quantitatively accurate results: in the pressure range of 0-100 MPa, the calculated melting curve deviates by only 3 K from the experimental curve. This deviation falls just within the range of uncertainty of the calculations. (C) 1999 American Institute of Physics. [S0021-9606(99)52128-4].
引用
收藏
页码:1501 / 1510
页数:10
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