Several parameter sets have been presented in the literature for a three-site united-atom model for methanol. We compare the Gibbs ensemble Monte Carlo simulation results for the prediction of vapor-liquid equilibrium for the various sets. Furthermore, we present a new parameter set, which predicts phase coexistence properties of methanol with higher accuracy over a wide range of temperatures a...

A new molecular model for formic acid is proposed which favorably describes vapor-liquid equilibrium properties in the full temperature range. The geometry of the model was determined by quantum chemical calculations of the cis-conformer. The model is rigid and consists of anisotropic united atom Lennard-Jones sites and point charges, so that it requires relatively little computational effort.

In this study, an evaporation coefficient representing the rate of vapor molecules was calculated in a vapor–gas binary mixture and non-equilibrium system using molecular dynamics simulation. The herein refers to state which net occurs, calculation is composed non-condensable (NC) gas molecules. demonstrated have almost same value as that equilibrium state. number density NC around gas–liquid i...

Calculations are described which predict the evolution of chemical compositions of non-ideal CaO-MgO-Al2O3SiO2 (CMAS) liquids undergoing open system evaporation into pure H2 gas. This evaporation model is used to explain the degree of mass fractionation of Mg and Si isotopic compositions observed in refractory inclusions[1, 2]. Equilibrium Vapor Pressure: Assume an infinite reservoir of CMAS li...

An expression for the work of formation of a spherical droplet condensing on a soluble condensation nucleus out of a solvent vapor is derived. The dependence of the formation work on the solvent vapor chemical potential and the droplet and the nucleus residue sizes is analyzed. The balance of the solute matter between the liquid film and the nucleus residue and the effect of overlapping the sur...

Numerical simulation of the vaporization of multi-component liquid fuels under high-pressure conditions is conducted in this study. A high-pressure drop vaporization model is developed by considering the high-pressure phase equilibrium which equates the fugacity of each component in both liquid and vapor phases. Peng-Robinson equation of state is used for the calculation of fugacity. To model t...

An extension of the transferable potentials for phase equilibria united-atom (TraPPE-UA) force field to thiol, sulfide, and disulfide functionalities and thiophene is presented. In the TraPPE-UA force field, nonbonded interactions are governed by a Lennard-Jones plus fixed point charge functional form. Partial charges are determined through a CHELPG analysis of electrostatic potential energy su...

Glasses, in the Kaba CV3 chondrite, occur as mesostasis in chondrules and aggregates and as inclusions in olivines, both confined or open and connected to the mesostasis. The inclusions in olivine and the glassy mesostasis of aggregates seem to have formed contemporaneously. The confined glass inclusions and open inclusions in olivine were formed during olivine growth and the mesostasis glass d...