The molecular dynamics of CH2C2 in the liquid state have been simulated with two model representations of the intermolecular potential. These consist of a three-interaction site model and a five-interaction site one with or without fractional electrical charges at the atomic sites. The MD algorithms used in the simulation are described in detail. Equilibrium thermodynamic properties are calculated and compared with experimental data. In part two some dynamical properties are presented and some attention is given to the reproduction of the experimental far infrared spectra.
Molecular dynamics computer simulation of liquid dichloromethane. I. Equilibrium properties / Ferrario, Mauro; Myron W., Evans. - In: CHEMICAL PHYSICS. - ISSN 0301-0104. - STAMPA. - 72:(1982), pp. 141-145. [10.1016/0301-0104(82)87074-2]
Molecular dynamics computer simulation of liquid dichloromethane. I. Equilibrium properties
FERRARIO, Mauro;
1982
Abstract
The molecular dynamics of CH2C2 in the liquid state have been simulated with two model representations of the intermolecular potential. These consist of a three-interaction site model and a five-interaction site one with or without fractional electrical charges at the atomic sites. The MD algorithms used in the simulation are described in detail. Equilibrium thermodynamic properties are calculated and compared with experimental data. In part two some dynamical properties are presented and some attention is given to the reproduction of the experimental far infrared spectra.
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