Interfacial properties of cyclic hydrocarbons: a Monte Carlo study.
Interfacial properties of cyclic hydrocarbons: a Monte Carlo study.
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环烃的界面特性：蒙特卡罗研究。
DOI：
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发表时间：
2006
影响因子：
3.3
通讯作者：
G. Schmeer
中科院分区：
文献类型：
--
作者：
J. Janeček;H. Krienke;G. Schmeer
The Monte Carlo technique is used to study the vapor-liquid interface of cyclopentane, cyclohexane, and benzene. The OPLS and TraPPE potential fields are compared in the temperature range from 298.15 to 348.15 K (273.15-298.15 K for C5H10). A new method for the treatment of the long-range interactions in inhomogeneous simulations is used. When this new method is employed, the obtained values of saturated liquid density and of enthalpy of vaporization are equal to those obtained using the bulk isothermal-isobaric Monte Carlo technique. The values of surface tension become independent of the cutoff distance and they are significantly larger than those when only simple spherical truncation of intermolecular interactions is used.
