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Molecular Dynamics Simulation of Aqueous Solutions Using Interaction Energy Components: Application to the Solvation Gibbs Energy

Authors:	S.?Tolosa?Arroyo author-information" > author-information__contact u-icon-before" > mailto:santi@unex.es" title=" santi@unex.es" itemprop=" email" data-track=" click" data-track-action=" Email author" data-track-label=" " >Email author,J.?A.?Sansón?Martín,A.?Hidalgo?García

Affiliation:	(1) Departamento de Química Física, Universidad de Extremadura, 06071 Badajoz, Spain

Abstract:	Molecular dynamics simulations of aqueous solutions of the solutes acetamide (AcNH₂), acetic acid (AcOH), and acetaldehyde (AcH) were made using Lennard–Jones 12-6-1 potentials to describe the solute–solvent interactions. The Morokuma decomposition scheme and the ESIE solute atomic charges were used to reproduce the exchange, polarization, and electrostatic components of the solute–water interaction energy. A nonlinear perturbation was incorporated into the “slow-growth” technique in order to improve the results for the solvation Gibbs energy that were found to be in agreement with the available experimental and theoretical values.

Keywords:	Molecular dynamics simulation molecular interactions solvation Gibbs energy
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