Solvation in high-temperature electrolyte solutions. I. Hydration shell behavior from molecular simulation

Journal Article · Fri Jan 01 04:00:00 EST 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.478150· OSTI ID:289233

Chialvo, A A; Cummings, P T ^[1]; Simonson, J M; Mesmer, R E ^[2]

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1. Department of Chemical Engineering, University of Tennessee, Knoxville, Tennessee 37996-2200 (United States)
2. Chemical and Analytical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110 (United States)

The behavior of the first hydration shell of species in solution and its relevant thermophysical properties are studied by molecular dynamics of infinitely dilute NaCl aqueous solutions at high temperature. The ion-induced effects on the water local properties are assessed in terms of the corresponding radial profiles for the local density, the local pressure, the local electric field, the local dielectric constant, and two alternative types of coordination numbers, along the near-critical reduced isotherm T{sub r}=1.05 and the supercritical reduced isochore {rho}{sub r}=1.5. Simulation results are discussed in the context of their usefulness in enhancing the understanding and the modeling of supercritical aqueous electrolytes. {copyright} {ital 1999 American Institute of Physics.}

• OSTI ID: 289233
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 2 Vol. 110; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
AQUEOUS SOLUTIONS
DENSITY
ELECTROLYTES
ISOTHERMS
MOLECULAR DYNAMICS METHOD
PERMITTIVITY
SIMULATION
SODIUM CHLORIDES
SODIUM COMPOUNDS
SOLUTIONS
SOLVATION
THERMODYNAMIC PROPERTIES