MOLECULAR SHAPE FACTORS FOR AMMONIA AND THEIR APPLICATION TO VAPOR-LIQUID EQUILIBRIUM CALCULATIONS

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Liquid - Vapor Equilibrium/Distillation

Background The volatility of a compound is its ability to change into a vapor, or to evaporate at a particular temperature and pressure. The normal boiling point of a liquid usually allows comparison of its volatility to other materials, with lower boiling points indicating greater volatility, but this may be affected somewhat by the presence of other materials. Comparison of the concentration ...

Variational Calculations for the Relativistic Interacting Fermion System at Finite Temperature: Application to Liquid 3He

In this paper, at first we have formulated the lowest order constrained variational method for the relativistic case of an interacting fermion system at finite temperature. Then we have used this formalism to calculate some thermodynamic properties of liquid in the relativistic regime. The results show that the difference between total energies of relativistic and non-relativistic cases of liqu...

Molecular model for carbon dioxide optimized to vapor-liquid equilibria.

A molecular model for carbon dioxide is presented, and the parameters of the Lennard-Jones sites, the bond length, and the quadrupole moment are optimized to experimental vapor-liquid equilibrium data. The resulting molecular model shows mean unsigned deviations to the experiment over the whole temperature range from triple point to critical point of 0.4% in saturated liquid density, 1.8% in va...

Molecular Model for Formic Acid adjusted to Vapor-Liquid Equilibria

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.