Janecek Jirí, Krienke Hartmut, Schmeer Georg
Physik Department, Technische Universitat München, 85748 Garching, Germany.
J Phys Chem B. 2006 Apr 6;110(13):6916-23. doi: 10.1021/jp055558d.
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.
采用蒙特卡罗技术研究环戊烷、环己烷和苯的气液界面。在298.15至348.15 K的温度范围内（对于C5H10为273.15 - 298.15 K）比较了OPLS和TraPPE势场。使用了一种处理非均匀模拟中长程相互作用的新方法。采用这种新方法时，所获得的饱和液体密度和汽化焓值与使用体相等温等压蒙特卡罗技术获得的值相等。表面张力值与截止距离无关，并且显著大于仅使用分子间相互作用的简单球形截断时的值。
