@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 {2982,
	title = {SOLVATION DYNAMICS IN ELECTROLYTE-SOLUTIONS},
	journal = {Journal of Chemical Physics},
	volume = {100},
	number = {2},
	year = {1994},
	note = {ISI Document Delivery No.: MT007Times Cited: 33Cited Reference Count: 40},
	month = {Jan},
	pages = {1552-1558},
	type = {Article},
	abstract = {A microscopic theory of the dynamics of ion solvation in electrolyte solutions is given. Consistent with the pure solvent case, the theory predicts a very fast and important inertial relaxation at short times. This is followed by oscillations and an extremely slow long-time decay associated with the formation of an equilibrium {\textquoteright}{\textquoteright}ion atmosphere{\textquoteright}{\textquoteright} about the newly charged particle.},
	keywords = {DIELECTRIC-RELAXATION, INVARIANT EXPANSION, ION, LIQUIDS, MEAN SPHERICAL MODEL, ORNSTEIN-ZERNIKE EQUATION, SIMULATIONS, SOLVENT, SPHERES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994MT00700085},
	author = {Chandra, A. and Patey, G. N.}
}
