In my opinion, absolutely. Raoult´s law corresponds to an ideal mixture and vapor pressure of pure solvent can be obtained from a lot of methods of MD and MC (personally, I prefer GEMC) for the most of usual organic solvents. More difficult is to obtain Henry´s constant but it is also feasible. Even more difficult it is to obtain deviations from Raout´s law because it requires simulations of real mixtures and you need not only to know force fields for pure components but reliable crossed interaction parameters. In this case, you must give previously the composition of the mixture of interest to perform fast simulations. If it is the case, please drop me a message telling the composition of the mixture and the thermodynamic conditions and I shall try to be more specific.
In my opinion, absolutely. Raoult´s law corresponds to an ideal mixture and vapor pressure of pure solvent can be obtained from a lot of methods of MD and MC (personally, I prefer GEMC) for the most of usual organic solvents. More difficult is to obtain Henry´s constant but it is also feasible. Even more difficult it is to obtain deviations from Raout´s law because it requires simulations of real mixtures and you need not only to know force fields for pure components but reliable crossed interaction parameters. In this case, you must give previously the composition of the mixture of interest to perform fast simulations. If it is the case, please drop me a message telling the composition of the mixture and the thermodynamic conditions and I shall try to be more specific.
Dear Hamid, an interesting approach can be the REMC, developped by Smith and Lisal. It consists in randomly sampling particle positions trying to rebuild the proper ensamble. The authors claim it can be applied also to multiphase systems. I have tryed for plasmas. It seems very powerful.
You can do it with MD in a round about sort of way, however, the method of choice for direct calculation of vapor-liquid equilibria is Gibbs ensemble Monte Carlo; or some of the newer methods like grand canonical Monte Carlo +histogram reweighting, transition matrix Monte Carlo, etc.
You can (see the previous answers), but why do you want to do it? Raoult's law can be derived from the fundamental laws and definitions of thermodynamics—for an ideal mixture. Calculating *deviations from Raoult's law* for real mixtures is another matter; then MC simulations would be a good way to do it.
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