Using molecular dynamics computer simulations, we studied the solvation properties of a Lennard–Jones (LJ) disk in a 2D Mercedes–Benz (MB) water model. The simulations were carried out in the NPT ensemble. Employing the thermodynamic integration method with a coupling parameter, we calculated the Gibbs free energy of solvation of a nonpolar solute in water. We also investigated its dependence on temperature, pressure, and the size of the LJ particle. To model the interaction between LJ and MB particles, we used three different potentials, two of which were soft-core. We analysed the reproducibility of the results and the efficiency of the simulations, and proposed possible improvements.
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