Monte Carlo calculations have been performed on the structural and thermodynamic characteristics of liquid acetone at 298 K and 1 atm in the four-center approximation, with additivity for the intermolecular potentials. Calculations have also been performed on the structural and energy characteristics for the Na+-acetone system by means of two types of potential for the ion-solvent interaction. The calculated values are discussed and are compared with experiment.

MONTE-CARLO CALCULATIONS ON STRUCTURAL AND THERMODYNAMIC CHARACTERISTICS FOR ACETONE AND THE NA+-ACETONE SYSTEM AT 298-K

FOIS, ETTORE SILVESTRO;GAMBA, ALDO;
1989-01-01

Abstract

Monte Carlo calculations have been performed on the structural and thermodynamic characteristics of liquid acetone at 298 K and 1 atm in the four-center approximation, with additivity for the intermolecular potentials. Calculations have also been performed on the structural and energy characteristics for the Na+-acetone system by means of two types of potential for the ion-solvent interaction. The calculated values are discussed and are compared with experiment.
1989
NTERMOLECULAR POTENTIAL FUNCTIONS, INCLUDING INTERNAL-ROTATION, LIQUID METHANOL, COMPUTER-SIMULATION, CONFORMATIONAL EQUILIBRIA, PRESSURE-DEPENDENCE, HYDROGEN-CHLORIDE, DILUTE-SOLUTIONS, PAIR-POTENTIALS, ORGANIC LIQUIDS
Mustafin, D. I.; Fois, ETTORE SILVESTRO; Gamba, Aldo; Morozi, G.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/1789734
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