A fixed point charge model for water optimized to the vapor-liquid coexistence properties

Article Abstract:

A fixed-point charge potential model for water was developed. The model characterizes the vapor-liquid coexistence properties namely saturated vapor and liquid densities, vapor pressures and liquid structure of water. The Buckingham exponential-6 potential model was utilized to describe the nonpolar interactions. Critical temperature was recorded at within 0.2%, critical density at 8% and saturated liquid densities to an average of 2.5%. The model may be useful in understanding environmental remediation, biological systems and separation phenomena.

Models, Water, Water chemistry, Vapor-liquid equilibrium, Ion exchange, Charge transfer

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Calculation of phase coexistence properties and surface tensions of n-alkanes with grand-canonical transition-matrix Monte Carlo simulation and finite-size scaling

Article Abstract:

The grand-canonical transition-matrix Monte Carlo simulation combined with the finite-size scaling is used to obtain the saturated densities and vapor pressures of select n-alkanes. The results show that the decreasing temperatures are accompanied with an increase in the optimal value, as the phase coexistence properties are comparable with the literature values.

Alkanes, Chemical properties

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Metastability and instability in the Lennard-Jones fluid investigated by transition-matrix Monte Carlo

Article Abstract:

Grand canonical transition-matrix Monte Carlo is used to investigate kinetic and thermodynamic stability limits of the liquid and vapor in the Lennard-Jones fluid. It is found that the properties of the supersaturated vapor at its limit of stability approach their saturation values with increasing system size.

Science & research, Thermodynamics, Fluids

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