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| - Vapor−Liquid Equilibrium of Ethanol by Molecular Dynamics Simulation and VoronoiTessellation
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| - Explicit atom simulations of ethanol were performed by molecular dynamics using the OPLS-AA potential.The phase densities were determined self-consistently by comparing the distribution of Voronoi volumesfrom two-phase and single-phase simulations. This is the first demonstration of the use of Voronoi tessellationin two-phase molecular dynamics simulation of polyatomic fluids. This technique removes all arbitrarydetermination of the phase diagram by using single-phase simulations to self-consistently validate the probabilitydistribution of Voronoi volumes of the liquid and vapor phases extracted from the two-phase moleculardynamics simulations. Properties from the two phase simulations include critical temperature, critical density,critical pressure, phase diagram, surface tension, and molecule orientation at the interface. The simulationswere performed from 375 to 472 K. Also investigated were the vapor pressure and hydrogen bonding alongthe two phase envelope. The phase envelope agrees extremely well with literature values from GEMC atlower temperatures. The combined use of two-phase molecular dynamics simulation and Voronoi tessellationallows us to extend the phase diagram toward the critical point.
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