Structure of a dilute aqueous solution of argon. A Monte Carlo simulation

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Abstract
A Monte Carlo simulation of a dilute aqueous solution of argon has been performed in the canonical (T,V,N) ensemble. The argon–water pair potential energy function has been obtained, with a best fitting procedure, from a set of 85 ab initio SCF energy values calculated with an extended basis set. Both energetic and structural evidences supporting the hypothesis of water structure promotion by nonpolar solutes are provided. Water molecules close to argon are oriented in a way similar to that of a crystalline clathrate cage. This analogy however is restricted to a local environment, which suggests that only parts of a real clathrate cage are present at a given time in this solution.