A comparison of molecular-based models to determine vapor–liquid phase coexistence in hydrogen fluoride

Hydrogen fluoride phase behavior and molecular structure: A QMÕMM potential model approach

A molecular-orbital derived polarizable potential function is developed to model liquid and supercritical fluid hydrogen fluoride. The model is based on a novel application of a combined quantum-mechanical and molecular-mechanical ~QM/MM! approach, which treats molecular polarization by a semiempirical method. Two geometrical models are examined, differing in the intramolecular bond length for ...

Hydrogen fluoride phase behavior and molecular structure: Ab initio derived potential models

Several variations of ab initio based molecular models for hydrogen fluoride ~HF! are examined by Monte Carlo molecular simulation to determine their bulk-phase properties. The models are taken from the literature, and represent fits of functional forms to the potential energy surface of the HF dimer as given by ab initio computational chemistry calculations. For one of these models, we examine...

Comparison of the Performance of Different Thermodynamic Models for Liquid Phase in Predicting the Phase Behavior of Hydrogen Hydrates with THF

Prediction of Vapor-Liquid Equilibria Using CEOS /GE Models

The present study investigates the use of different GE mixing rules in cubic equations of state for prediction of phase behavior of multicomponent hydrocarbon systems. To predict VLE data in multicomponent symmetric and asymmetric mixtures such as systems that contain light gases (nitrogen, carbon dioxide, etc.) and heavy hydrocarbons, the SRK equation of state has been combined with excess Gib...

Vapor–liquid equilibria and heat effects of hydrogen fluoride from molecular simulation

The vapor–liquid coexistence densities, vapor pressure, and heat of vaporization of hydrogen fluoride ~HF! is calculated via Monte Carlo simulation from three intermolecular potential models that are found in the literature. The first is a pure pair potential based solely on ab initio data, the second is a semi-empirical pair potential which uses an ab initio derived surface fitted with dimer s...