engleski

Molecular dynamics of the ethanol-water system

Using the method of molecular dynamics, simulations were performed on ethanol-water mixtures. The mixtures were simulated in both NpT and NVT ensembles. The goal was to examine dynamical and structural properties of the ethanol-water system. The dynamical property of interest was the diffusion coefficient. The results for the diffusion coefficient differed between axes in a single production run for a particular system and continued to differ for consecutive production runs. The results of structural properties (the radial distribution functions and running Kirkwood-Buff integrals), on the other hand, gave conclusive results. One of them is that the thermostat and barostat, when performing a simulation in the NpT ensemble, do not alter the RDF in the long run. However, different thermostats and barostats used have an impact on the tail of the RDFs, as evidenced in the rKBIs calculated. With the evolution of systems in time, the rKBI functions for different systems resemble each other in trend and obtain a similar final rKBI value.

ethanol ; water ; mixture ; molecular dynamics ; Kirkwood-Buff integrals

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