Investigation of Three-Body Interactions on the Phase Behaviour of Noble Gases
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چکیده
In the following sections we report the results obtained studying the role of threebody interatomic potentials on noble gas coexisting phases. Section 3.1 gives details of the Gibbs ensemble simulations for vapour-liquid coexisting phases of argon, krypton and xenon as pure fluids and of an argon-krypton mixture. In section 3.2 we report the analytic expression of an effective potential which we found to reproduce the main feature of the two-body + three-body potentials. The significance of this relationship is that three-body interactions can be estimated with sufficient accuracy from two-body interactions without incurring the computational penalty of three-body calculations. The relationship has the potential of improving both the accuracy and predictive value of pair interaction molecular simulations.
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