On the use of the quasi-Gaussian entropy theory in the study of simulated dilute solutions
Copyright policy )On the use of the quasi-Gaussian entropy theory in the study of simulated dilute solutions
In a recent paper [M. D’Alessandro, M. D’Abramo, G. Brancato, A. Di Nola, and A. Amadei, J. Phys. Chem. B 106, 11843 (2002)] we showed how to combine molecular dynamics simulations with the quasi-Gaussian entropy theory, in order to model the statistical mechanics and thermodynamics of ionic (water) solutions. In this paper we extend the method to treat nonspherical solutes, describe more thoroughly its theoretical basis and apply it to a set of more complex solute molecules in water (i.e., water, methane, ethane, methanol, and ethanol). Results show that this approach can really provide an excellent theoretical description of solute–solvent systems over a wide range of temperatures.
- Roma Tre University Italy
- Sapienza University of Rome Italy
- University of Rome Tor Vergata Italy
- University of Rome Tor Vergata Italy
Ethane, Temperature measurement, Ethanol, Entropy, Ground state, Statistical mechanic, Water, Quasi-Gaussian entropy theory, Computer simulation, Molecular dynamics, 541, Computer simulation; Entropy; Ethane; Ethanol; Ground state; Methane; Molecular vibrations; Potential energy; Statistical mechanics; Temperature measurement; Thermodynamics; Water; Quasi-Gaussian entropy theory; Solutes; Molecular dynamics, Molecular vibration, Thermodynamic, Potential energy, Solute, Methane, Settore CHIM/02 - CHIMICA FISICA
Ethane, Temperature measurement, Ethanol, Entropy, Ground state, Statistical mechanic, Water, Quasi-Gaussian entropy theory, Computer simulation, Molecular dynamics, 541, Computer simulation; Entropy; Ethane; Ethanol; Ground state; Methane; Molecular vibrations; Potential energy; Statistical mechanics; Temperature measurement; Thermodynamics; Water; Quasi-Gaussian entropy theory; Solutes; Molecular dynamics, Molecular vibration, Thermodynamic, Potential energy, Solute, Methane, Settore CHIM/02 - CHIMICA FISICA
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