Activity coefficients in sea water using Monte Carlo simulations

A new approach to the estimation of activity coefficients in sea water has been established using statistical mechanics. The distribution of particles (ions and nonelectrolytes) are simulated with a Monte Carlo method combined with a particle insertion technique that allows calculation of the activity coefficients. The simulations are based on the primitive model of electrolytes and accounts for both short- and long-ranged forces, but does not suffer from the approximations used in the classical theory. Excellent agreement have been found with experimental data and calculations based on the Pitzer model.