Molecular simulation study of speciation in supercritical aqueous NaCl solutions

✍ Scribed by A.A. Chialvo; P.T. Cummings; J.M. Simonson; R.E. Mesmer

• Book ID: 104303890
• Publisher: Elsevier Science
• Year: 1997
• Tongue: English
• Weight: 750 KB
• Volume: 73-74
• Category: Article
• ISSN: 0167-7322
• DOI: 10.1016/s0167-7322(97)00079-2

✦ Synopsis

Molecular simulation of dilute NaCl aqueous solutions are performed to study the thermodynamics and kinetics of Na+/Cl-speciation at high temperature. Using the SPC, the Pettitt-Rossky, and the Fumi-Tosi models for the water-water, the ion-water, and the ion-ion interactions respectively, we determine the enthalpy and volume of association at the reduced conditions of T, = 1.05 and pr = 1.5, and compare with the corresponding predictions of a recent correlation based on conductance measurements at high temperature. The forward and backward (transition state theory) kinetic rate constants for the interconversion between contact and solvent-shared ion pair configurations along the reduced isotherm of T, = 1.05, and the transmission coefficient at T,. = 1.05 and pr = 1.0 are assessed by simulation and compared with the corresponding quantities at ambient conditions.