A novel Monte Carlo algorithm for simulating strongly associating fluids: Applications to water, hydrogen fluoride, and acetic acid

Article Abstract:

A novel Monte Carlo method, called the aggregation-volume-bias Monte Carlo algorithm (AVBMC), is presented, which greatly enhances the efficiency of sampling the phase space of fluid systems consisting of strongly associating molecules. The efficiency of AVBMC algorithm is demonstrated for a large variety of processes and systems, including the vaporization of a liquid methane droplet or a water cluster, an investigation of the temperature-and pressure-dependent properties of super heated hydrogen fluoride vapor, and the vapor-liquid coexistence curve of acetic acid.

Industrial organic chemicals, not elsewhere classified, Acetic Acid, Hydrogen fluoride

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Vapor-liquid and vapor-solid phase equilibria for united-atom benzene models near their triple points: The importance of quadrupolar interactions

Article Abstract:

Vapor-liquid and vapor-solid coexistence curves were determined for benzene applying Gibbs ensemble Monte Carlo simulations to a 6-site united-atom and a 9-site model with explicit quadrupolar interactions. Although the 6-site model yields an adequate description of the vapor-liquid coexistence curve, it does not allow for a sufficient energetic gain for benzene I structure and the triple point temperature is underestimated by about 130 K.

Science & research, Petrochemical Manufacturing, Benzene, Research, Analysis, Vapor-liquid equilibrium, Vapour-liquid equilibrium

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Microscopic structure and solvation in dry and wet octanol

Article Abstract:

Configurational-bias Monte Carlo simulations in the Gibbs ensemble demonstrate that a diverse spectrum of hydrogen-bonded aggregates exists in dry and wet 1-octanol. Calculated partition constants quantify the influence of water saturation on the solubility characteristics of the dry and wet octanol phases.

Industrial Organic Chemicals, Octanol, Observations, Hydrogen bonding, Hydrogen bonds, Structure, Chemical properties

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