Molecular association at the microscopic level

Details Molecular association at the microscopic level Molecular association at the microscopic level

2005-03-12

arxiv.org/abs/cond-mat/0503310v1

Physics

Condensed Matter

Soft Condensed Matter

11 pages, 1 figure

Scientific paper

The Helmholtz free-energy W is calculated as a function of separation distance for two molecules in a fluid, A and B, whose mutual interaction is described by a spherically symmetric potential. For the equilibrium A + B = AB occurring in a dilute solution or gas, W is used to evaluate the association constant K, which for ionic A and B is identical to the Bjerrum result. The criterion defining the bound species is not arbitrary; i.e., the cutoff separation distance in the configuration integral used to calculate K arises directly from the definition of W. For a one-component dense fluid, W permits the derivation of the phase-condensation temperature, which for a gas is the critical temperature and for a liquid the freezing temperature. For ionic A and B (e.g., Sodium and Chloride ions in molten NaCl), an expression for the freezing temperature is obtained, which is similar to the expression for the melting temperature derived by Kosterlitz and Thouless for two-dimensional systems.

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