@article {4630,
	title = {Forces between like-charged plates in electrolyte solution: Ion-solvent packing versus electrostatic effects},
	journal = {Physical Review E},
	volume = {60},
	number = {4},
	year = {1999},
	note = {ISI Document Delivery No.: 250XETimes Cited: 12Cited Reference Count: 19Part B},
	month = {Oct},
	pages = {4416-4422},
	type = {Article},
	abstract = {The anisotropic hypernetted-chain approximation is solved numerically for mixtures of neutral hard-sphere solvent particles and divalent counterions between charged plates. A detailed analysis of the different components of force acting between the plates is given. At separations of a few solvent diameters, it is shown that even at relatively high surface charge and moderate solvent density, the ionic contribution to the force tends to be dominated by the hard-core or packing component. If the ions and solvent particles are of equal size, then the net pressure between the plates can be reasonably well approximated by adding the pressures of pure one-component ionic and solvent systems. However, if the ion and solvent diameters are significantly different the pressure curve is more complex, and the simple superposition of the ionic and solvent pressures no longer works. For this case, we show that to a good approximation it is still possible to divide the pressure into electrostatic and hard-core components, but now the appropriate hard-core system must itself be a mixture of neutral hard spheres. [S1063-651X(99)08210-0].},
	keywords = {ELECTRICAL DOUBLE-LAYER, IMAGE, INHOMOGENEOUS COULOMB FLUIDS, interactions, MOLECULAR THEORY, NARROW SLITS, PLANAR SURFACES, SIMULATIONS, SOLVATION FORCES},
	isbn = {1063-651X},
	url = {<Go to ISI>://000083414900025},
	author = {Otto, F. and Patey, G. N.}
}
@article {4442,
	title = {An investigation of dynamical density functional theory for solvation in simple mixtures},
	journal = {Journal of Chemical Physics},
	volume = {108},
	number = {15},
	year = {1998},
	note = {ISI Document Delivery No.: ZH114Times Cited: 27Cited Reference Count: 48},
	month = {Apr},
	pages = {6378-6386},
	type = {Article},
	abstract = {Linear and nonlinear versions of time dependent density functional theory are solved for a single solute particle in a simple binary solvent. All particles interact with Lennard-Jones potentials. The theoretical results are compared with molecular dynamics calculations. It is shown that the nonlinear theory is necessary in order to obtain a good quantitative description of selective solvation dynamics. The linear theory is only of qualitative value. Also, attention is drawn to a previously little appreciated problem which arises when one attempts to compare time dependent density functional theory with computer simulation or experimental results. The difficulty involves matching the theoretical and absolute time scales and is discussed in detail in this paper. (C) 1998 American Institute of Physics. [S0021-9606(98)50615-0].},
	keywords = {BINARY DIPOLAR LIQUIDS, COLLECTIVE ORIENTATIONAL RELAXATION, density, DIELECTRIC-RELAXATION, ELECTROLYTE-SOLUTIONS, ION SOLVATION, MOLECULAR THEORY, NONPOLAR SOLVATION, NUMBER, POLAR, SURROGATE HAMILTONIAN DESCRIPTION},
	isbn = {0021-9606},
	url = {<Go to ISI>://000073073700034},
	author = {Yoshimori, A. and Day, T. J. F. and Patey, G. N.}
}
@article {4441,
	title = {Theory of ion solvation dynamics in mixed dipolar solvents},
	journal = {Journal of Chemical Physics},
	volume = {109},
	number = {8},
	year = {1998},
	note = {ISI Document Delivery No.: 114ZNTimes Cited: 38Cited Reference Count: 32},
	month = {Aug},
	pages = {3222-3231},
	type = {Article},
	abstract = {Time dependent density functional theory in its "extended linear" or "surrogate" form is used to investigate the dynamics of selective ion solvation in binary dipolar solvents. It is shown that simple analytical approximations that trap the basic physics of the solvation process can be obtained. In particular, it is found that the relaxation of:the solvent number densities about a charged solute is governed by two distinct modes clearly associated with electrostriction and redistribution processes. This is consistent with the physical picture suggested by molecular dynamics (MD) simulations. The solvent polarization relaxation is also dominated by two modes associated with the-two rotational diffusion constants of the binary solvent. In addition to the analytical approximations, full numerical solutions of the extended linear theory are obtained and the dependence of the relaxation on solvent density and solute charge is discussed. Detailed comparisons of the theory with MD simulations for a closely related model indicate that the theory is qualitatively correct, but quantitatively poor generally predicting relaxation rates which are too fast. This is due mainly to the neglect of inertial or non-Markovian effects in the theoretical approach. (C) 1998 American Institute of Physics. [S0021-9606(98)50132-8]},
	keywords = {COLLECTIVE ORIENTATIONAL RELAXATION, DIELECTRIC-RELAXATION, ELECTROLYTE-SOLUTIONS, HARD-SPHERES, INVARIANT EXPANSION, LIQUIDS, MEAN, MIXTURES, MOLECULAR THEORY, ORNSTEIN-ZERNIKE EQUATION, SPHERICAL MODEL},
	isbn = {0021-9606},
	url = {<Go to ISI>://000075639200032},
	author = {Yoshimori, A. and Day, T. J. F. and Patey, G. N.}
}
@article {2750,
	title = {DIELECTRIC-RELAXATION OF ELECTROLYTE-SOLUTIONS - IS THERE REALLY A KINETIC DIELECTRIC DECREMENT},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {6},
	year = {1993},
	note = {ISI Document Delivery No.: KU222Times Cited: 31Cited Reference Count: 34},
	month = {Mar},
	pages = {4959-4966},
	type = {Article},
	abstract = {The dielectric behavior of model electrolyte solutions is studied by molecular dynamics simulations. For the systems considered, it is found that the zero-frequency dielectric constant depends only on equilibrium properties and that there is no measurable {\textquoteright}{\textquoteright}kinetic dielectric decrement.{\textquoteright}{\textquoteright} A theoretical explanation of the simulation results is presented. It is argued that no kinetic dielectric decrement exists for spherical ions in solvents of arbitrary molecular symmetry.},
	keywords = {AQUEOUS-ELECTROLYTES, COMPUTER-SIMULATION, CONSTANT, DISPERSION, DYNAMICS, ELECTROSTATIC SYSTEMS, friction, MOLECULAR THEORY, PERIODIC BOUNDARY-CONDITIONS, polarization},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993KU22200067},
	author = {Chandra, A. and Wei, D. Q. and Patey, G. N.}
}
@article {2749,
	title = {THE FREQUENCY-DEPENDENT CONDUCTIVITY OF ELECTROLYTE-SOLUTIONS},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {3},
	year = {1993},
	note = {ISI Document Delivery No.: LN782Times Cited: 30Cited Reference Count: 25},
	month = {Aug},
	pages = {2083-2094},
	type = {Article},
	abstract = {The frequency dependent conductivity, sigma(omega), of model electrolyte solutions is investigated employing molecular dynamics simulations. Approximate analytical theories are also derived and evaluated. It is found that sigma(omega) is generally not a simple function and that its detailed frequency dependence contains much useful information about the structure and dynamics of ionic solutions. By varying molecular and state parameters such as the dipole moment and moment of inertia of the solvent, the ionic charge, the solution density, etc., we are able to obtain a physical interpretation of the behavior of sigma(omega). For example, very interesting dynamical solvation effects as well as features associated with ion pairs are identified and described.},
	keywords = {COMPUTER-SIMULATION, CONSTANT, DYNAMICS, ELECTROSTATIC SYSTEMS, FLUID, ION, MOLECULAR THEORY, PERIODIC BOUNDARY-CONDITIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LN78200070},
	author = {Chandra, A. and Wei, D. Q. and Patey, G. N.}
}
@article {7131,
	title = {ACTIVITY-COEFFICIENTS OF MODEL AQUEOUS-ELECTROLYTE SOLUTIONS - SENSITIVITY TO THE SHORT-RANGE PART OF THE INTERIONIC POTENTIAL},
	journal = {Journal of Chemical Physics},
	volume = {94},
	number = {10},
	year = {1991},
	note = {ISI Document Delivery No.: FL001Times Cited: 7Cited Reference Count: 12},
	month = {May},
	pages = {6782-6783},
	type = {Article},
	abstract = {Activity coefficients are calculated for model aqueous alkali halide solutions. The theoretical results are found to be very sensitive to details of the interionic potential employed and good agreement with experiment is obtained by simply superimposing an additional r-n repulsive interaction upon charged hard sphere potentials. The "best fits" to the experimental data involve interesting changes in the solution structure. In particular, our results suggest that the strong deviations from limiting behavior observed for some alkali halide solutions (e.g., NaCl) are closely associated with structures involving solvent separated as opposed to contact ion pairs.},
	keywords = {EXTENDED RISM EQUATION, FORCE, INFINITE DILUTION, MEAN, MOLECULAR THEORY, SOLVENT},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1991FL00100046},
	author = {Ursenbach, C. P. and Wei, D. Q. and Patey, G. N.}
}
@article {7146,
	title = {DIELECTRIC-RELAXATION OF ELECTROLYTE-SOLUTIONS},
	journal = {Journal of Chemical Physics},
	volume = {94},
	number = {10},
	year = {1991},
	note = {ISI Document Delivery No.: FL001Times Cited: 29Cited Reference Count: 49},
	month = {May},
	pages = {6795-6806},
	type = {Article},
	abstract = {The dielectric relaxation theory of electrolyte solutions is formulated in terms of solvent-solvent, ion-ion, and ion-solvent van Hove time correlation functions. General wave vector frequency-dependent expressions are given for the longitudinal components of the relevant (i.e., polarization-polarization, current-current, current-polarization, polarization-current) time correlation functions and of the susceptibility, dielectric, and conductivity tensors. The Kerr theory relating the distinct and self parts of the van Hove functions is extended to mixtures of molecular fluids and solved explicitly in the k {\textendash}> 0 limit for solutions of spherical ions (assuming that the self part of the van Hove functions is given by Fick{\textquoteright}s law) immersed in polar solvents. At this level of theory, the van Hove functions, the time correlation functions and the susceptibilities are all found to depend upon coupled ion-solvent motion. However, the dynamical coupling terms are shown to cancel exactly in the final expressions for the conductivity and dielectric constant yielding relatively simple results. Specifically, the conductivity obtained is independent of frequency and is related to the self diffusion constants of the ions by the Nernst-Einstein expression. If a spherical diffusor model is chosen for the solvent, then the frequency-dependent dielectric constant is given by a Debye-type formula with a concentration dependent relationship connecting the Debye and self reorientational relaxation times of the solvent. These results are discussed in the context of previous theories and experimental observations. It is shown that, although obviously oversimplified, the present theory does qualitatively predict the correct concentration dependence of the observed relaxation times for a number of salt solutions.},
	keywords = {DIPOLAR LIQUIDS, DISPERSION, FLUIDS, friction, INVARIANT EXPANSION, LIQUIDS, MEAN SPHERICAL MODEL, MOLECULAR THEORY, ORNSTEIN-ZERNIKE EQUATION, POLAR, TRANSLATIONAL DIFFUSION},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1991FL00100048},
	author = {Wei, D. Q. and Patey, G. N.}
}
