Interfacial Properties of Cyclic Hydrocarbons:  A Monte Carlo Study

Abstract

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.

Communication: Slab thickness dependence of the surface tension: Toward a criterion of liquid sheets stability

“…To model the nontruncated LJ potential (LJT + JC), we used the method of Janecek 27,28 that consists of including the long range corrections to the energy into the Metropolis scheme. The results are reported in the supplementary material.…”

Size distribution of associated clusters in liquid alcohols: Interpretation of simulation results in the frame of SAFT approach

“…This disagreement follows from neglecting the Lennard-Jones interactions beyond the cut-off distance, R c = 9 Å, and is comparable with the difference observed for nonpolar fluids. [70][71][72] The course of site-site distribution functions between the oxygen atoms (upper part) and between oxygen and hydrogen atoms (lower part) of the hydroxyl groups is shown in Figure 4 for different alcohols at temperature T = 300 K. For the sake of clarity, only the curves for ethanol, butanol, and octanol are plotted. The thin (increasing) lines of corresponding type and colour show the average number of sites of type B up to given separation r from site A,…”

Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K

“…In the case of a one-component system formed by molecules containing N s sites the general relation [33] is reduced to…”

“…We do not repeat these formulas explicitly; interested readers can find them in [32] or [33]. Since the normal component of the pressure is constant in each part of the system, which is the condition for the mechanical stability of the interface, it can be used in evaluating the vapor pressure, P…”