Molecular dynamics simulation of aqueous solutions using interaction energy components: Application to the solvation Gibbs energy

摘要

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.