High Precision Canonical Ensemble Monte Carlo Simulations of Very Dilute, Primitive Z:Z and 2:1 Electrolytes and of Moderately Concentrated 1:1 Electrolyte Mixtures
作者： Torben Smith S⊘rensen
DOI: 10.1080/08927029308022176
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摘要: Abstract Long-run Canonical Ensemble Monte Carlo Simulations of highly dilute, primitive model z:z and 2:1 electrolytes moderately concentrated (1 mol/L) mixtures 1:1 have been performed for a wide range the number ions (N) in simulation cell (up to N = 1728). The excess energy, Helmholtz' free heat capacity single ion activity coefficients simulated directly. proper way extrapolating data thermodynamic limit is emphasized. In particular, importance previously found analytical correction Widom method deviation from electroneutrality stressed. methodology presented opens up possible use ≫ fast ≪ simulations e.g. using systems with only small ions. Poirier formula—base on exponential integral—for mean ionic restricted case (same radii) seems be con...
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