Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
作者： A. L. Benavides , J. L. Aragones , C. Vega
DOI: 10.1063/1.4943780
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摘要: The solubility of NaCl in water is evaluated by using three force field models: Joung-Cheatham for dissolved two different models (SPC/E and TIP4P/2005) Smith Dang model SPC/E water. methodology based on free-energy calculations [E. Sanz C. Vega, J. Chem. Phys. 126, 014507 (2007)] [J. L. Aragones et al., 136, 244508 (2012)] has been used, except, that all the solution were obtained molecular dynamics simulations with GROMACS package instead homemade MC programs. We have explored new lower molalities made longer runs to improve accuracy calculations. Exploring low molality region allowed us obtain an analytical expression chemical potential ions as a function valid wider range molalities, including infinite dilute case. These results are better agreement recent estimations other methodologies. Besides, empirical simple rules rough estimate certain model, analyzing ionic pairs formation and/or calculating difference between solid standard salt solution.
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