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A general, uniquely defined method for the analysis of structure and energetics in the statistical state of a molecular solution is proposed. The key element in the analysis is the proximity criterion, whereby solvent molecules in a given many-particle configuration of the system'are classified on the basis of the nearest solute atom. The proximity criterion is cast analytically in the form of a property of the system. A compositional analysis is then developed in terms of joint quasi-component distribution functions involving proximity indexes and other properties of the system such as coordination number, binding energy, etc. The solvation of a general molecular solute can then be formally described in terms of atoms, functional groups, or subunits. The procedure is fully illustrated by an analysis of the results of a Monte Carlo computer simulation on the dilute aqueous solution of formaldehyde at 25 °C.

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