Adiabatic nuclear and electronic sampling Monte Carlo simulations in the Gibbs ensemble: application to polarizable force fields for water

Article Abstract:

Research concerning the study of the efficiency and validity of the adiabatic nuclear and electronic sampling Monte Carlo algorithm (ANES-MC) is presented with reference to the Gibbs equation. The relevance of ANES-MC to force fields of water which are polarizable is discussed.

Intermolecular forces, Nuclear polarization, Polarization (Nuclear physics)

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Development of polarizable water force fields for phase equilibrium calculations

Article Abstract:

Research is presented concerning the study of vapor-liquid coexistence curves by the investigation of two fluctuating-charge and four dipole polarizable water force fields. Adiabatic nuclear and electronic sampling Monte Carlo simulations of Gibbs ensembles are used.

Density functionals, Density functional theory, Thermodynamics, Polarization (Electricity)

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Molecular structure and phase diagram of the binary mixture of n-heptane and supercritical ethane: a Gibbs ensemble Monte Carlo study

Article Abstract:

Research is presented concerning the computation of temperature-composition and pressure-composition phase diagrams for four molecular models of a binary mixture of supercritical ethane and n-heptane. Comparison with a binary mixture of helium and n-heptane is made.

Solution (Chemistry), Solutions (Chemistry), Ethanes, Ethane, Helium, Phase diagrams

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