Gibbs thermodynamic potential

This paper presents vapor-liquid equilibria of pure fluid fluorine which were predicted by Gibbs Ensemble Monte Carlo (GEMC) simulation techniques using our two new 5-site intermolecular pair potentials ab initio. The ab initio pair potentials were established from coupled-cluster calculations, using the CCSD(T) level of theory and Dunning's correlation consistent basis sets aug-cc-pVmZ (m =2, 3) [8]. The coexistence phase diagram, and the resulting critical properties, thermodynamic properties, vapor pressures and orthobaric densities are found to correspond well with the experimental data.

5p nguathienthan1 20-11-2019 11 0   Download

The analytic expressions of the Helmholtz free energy, the Gibbs thermodynamic potential the mean nearest neighbor distance between two atoms, the crystal parameters for bcc, fcc and hcp phases of defective and perfect substitutional alloys AB with interstitial atoms C and structural phase transition temperatures of these alloys at zero pressure and under pressure are derived by the statistical moment method.

11p viedison2711 03-09-2019 19 0   Download

The virial coefficients of them described accurately by the ab initio Lennard-Jones and Morse-style potentials. These potentials were also used for prediction of thermodynamics properties of vapor-liquid equilibria by Gibbs Ensemble Monte Carlo simulation (GEMC). The simulation results were also compared to those from equation of state. The obtained results turned out to be good agreement with experimental data.

7p hvdungcdcn12 28-11-2018 30 0   Download

List the thermodynamic functions used to describe the energy status of molecules in an environmental system. • Understand the relationship of Gibb’s free energy and chemical potential in the transfer or transformation of chemicals in a system. • Develop a basic understanding of fugacity and its role in environmental transformations. • Define activity and its relationship to concentration.

9p nguyenvanquan037 07-01-2011 64 2   Download