Molecular Dynamics Simulation of Limiting Conductance for Na²⁺, Cl²⁻, Na°, and Cl° in Supercritical Water

References

• Zimmerman , G. H. , Gruszkiewicz , M. S. and Wood , R. H. 1995 . New apparatus for conductance measurements at high temperatures: Conductance of aqueous solutions of LiCl, NaCl, NaBr, and CsBr at 28 MPa and water densities froni 700 to 260kg m−3 . J. Phys. Chem. , 99 : 11612
   Web of Science ®Google Scholar
• Ho , P. C. and Palmer , D. A. 1996 . Ion association of dilute aqueous sodium hydroxide solutions to 600°C and 300 MPa by conductance measurements . J. Solution. Chem. , 25 : 711
   Web of Science ®Google Scholar
• Frantz , J. D. and Marshall , W. L. 1982 . Electrical conductances and ionization constants of calcium chloride and magnesium chloride in aqueous solutions at temperatures to 600°C and pressures to 400 bars . American Journal of Science , 282 : 1666
   Web of Science ®Google Scholar
• Lee , S. H. , Cummings , P. T. , Simonson , J. M. and Mesmer , R. E. 1998 . Molecular dynamics simulation of the limiting conductance of NaCl in supercritical water . Chem. Phys. Lett. , 293 : 289
   Web of Science ®Google Scholar
• Lee , S. H. and Cummings , P. T. 2000 . Molecular dynamics simulation of the limiting conductance of LiCl, BaBr, and CsBr in supercritical water . J. Chem. Phys. , 112 : 864
   Web of Science ®Google Scholar
• Berendsen , H. J. , Grigera , C. J. R. and Straatsma , T. P. 1987 . The missing term in effective pair potentials . Phys. Chem. , 91 : 6269
   Web of Science ®Google Scholar
• Lee , S. H. and Rasaiah , J. C. 1994 . Molecular dynamics simulation of ionic mobility. 1. Alkali metal cations in water at 25°C . J. Chem. Phys. , 101 : 6964
   Web of Science ®Google Scholar
• Lee , S. H. and Rasaiah , J. C. 1996 . Molecular dynamics simulation of ionic mobility. 2. Alkali metal and halide ions using the SPC/E model for water at 25°C . J. Phys. Chem. , 100 : 1420
   Web of Science ®Google Scholar
• Koneshan , S. , Rasaiah , J. C. , Lynden-Bell , R. M. and Lee , S. H. 1998 . Solvent structure, dynamics, and ion mobility in aqueous solutions at 25°C . J. Phys. Chem. , B102 : 4193
   Google Scholar
• Guardia , E. and Padro , J. A. 1996 . On the structure and dynamic properties of aqueous solutions: Molecular dynamics simulation of Cl− and Cl2- in water . Mol. Sim. , 17 : 83
   Web of Science ®Google Scholar
• Caldwell , J. , Dang , L. X. and Kollman , P. A. 1990 . Implementation of nonadditive intermolecular potentials by use of molecular dynamics: Development of a water-water potential and water-ion cluster interactions . J. Am. Chem. Soc. , 112 : 9144
   Web of Science ®Google Scholar
• Dang , L. X. , Rice , J. E. , Caldwell , J. and Kollman , P. A. 1991 . Ion solvation in polarizable water: Molecular dynamics simulations . J. Am. Chem. Soc. , 113 : 2481
   Web of Science ®Google Scholar
• Lee , S. H. and Cummings , P. T. Molecular dynamics simulation of the limiting conductance of Li+ ion in supercritical water using polarizable models . J. Chem. Phys. , submitted in
   Google Scholar
• Perera , L. , Essmann , U. and Berkowitz , M. L. 1995 . Effect of the treatment of longrange forces on the dynamics of ions in aqueous solutions . J. Chem. Phys. , 102 : 450
   Web of Science ®Google Scholar
• Reid , R. C. , Prausnitz , J. M. and Sherwood , T. K. 1977 . The Properties of Liquids and Gases , New York : McGraw-Hill .
   Google Scholar
• Guissani , Y. and Guillot , B. 1993 . A computer simulation study of the liquld-vapor coexistence curve of wtaer . J. Chem. Phys. , 98 : 8221
   Web of Science ®Google Scholar
• Simmons , A. D. and Cummings , P. T. 1986 . Non-equilibrium molecular dynamics simulation of dense fluid methane . Chem. Phys. Lett. , 129 : 92
   Web of Science ®Google Scholar
• Hoover , W. G. , Ladd , A. J. C. and Moran , B. 1982 . High strain rate plastic flow studied via nonequilibrium molecular dynamics . Phys. Rec. Lett. , 48 : 1818
   Web of Science ®Google Scholar
• Evans , D. J. 1983 . Computer experiment for nonlinear thermodynamics of Couette flow . J. Chem. Phys. , 78 : 3297
   Web of Science ®Google Scholar
• Evans , D. J. , Hoover , W. G. , Failor , B. H. , Moran , B. and Ladd , A. J. C. 1983 . Nonequilibrium molecular dynamics via Gauss's principle of least constraint . Phys. Rev. , A28 : 1016
   Web of Science ®Google Scholar
• Evans , D. J. 1977 . On the representation of orientation space . Mol. Phys. , 34 : 317
   Web of Science ®Google Scholar
• Evans , D. J. and Murad , S. 1977 . Singularity free algorithm for molecular dynamics simulation of rigid polyatomics . Mol. Phys. , 34 : 327
   Web of Science ®Google Scholar
• Gear , C. W. 1971 . “ Numerical Initial Value Problems in Ordinary Differential Equation ” . Prentice-Hall, Englewood Cliffs, NJ .
   Google Scholar
• Evans , D. J. and Morris , G. P. 1984 . Non-Newtonian molecular dynamics . Comput. Phys. Rep. , 1 : 297
   Web of Science ®Google Scholar
• Flanagin , L. W. , Balbuena , P. B. , Jhonston , K. P. and Rossky , P. J. 1997 . Ion solvation in supercritical water based on an adsorption analogy . J. Phys. Chem. , B101 : 7998
   Google Scholar