Phase equilibria of multicomponent systems using parallel molecular dynamics algorithms

LD Gelb and ME Suarez and EA Muller, FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, 97, 187-190 (2001).

Molecular modeling can be applied to model complex systems of industrial relevance, especially those where experimental data is difficult or expensive to obtain, or otherwise unavailable. In this work we propose algorithms to simulate vapor-liquid and liquid-liquid phase behavior of real systems with multipolar interactions. Simulations are done using molecular dynamics (MD) quench techniques, after which an interface- detection algorithm is run to discern between the two phases formed. Examples presented are the phase diagram of benzene and the liquid- liquid equilibria of the sulpholane/n-octane/benzene ternary mixture. We present the results of this work placing emphasis on the fact that parallel computers and algorithms have become cost-effective tools for solving industrially relevant problems.

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