@article {4516,
	title = {Ion solvation dynamics in water-methanol and water-dimethylsulfoxide mixtures},
	journal = {Journal of Chemical Physics},
	volume = {110},
	number = {22},
	year = {1999},
	note = {ISI Document Delivery No.: 199FFTimes Cited: 50Cited Reference Count: 31},
	month = {Jun},
	pages = {10937-10944},
	type = {Article},
	abstract = {The dynamics of selective ion solvation in water-methanol and water-dimethylsulfoxide (DMSO) systems is investigated using molecular dynamics simulations. The results are compared with earlier work involving simple dipolar models. Solvation response functions, S(t), are used to follow the energetic relaxation, and particle solvation response functions, P(t), introduced in our earlier work, are used to examine the compositional relaxation of the first solvation shell. Despite the presence of hydrogen bonding, the dynamical behavior in water-methanol systems was found to be very similar to that observed for simple Stockmayer solvents. For the water-DMSO mixtures, it was found that the relative sizes and geometries of the solvent species can have a substantial influence on the preferential solvation process. For positively charged solutes in water-DMSO the physical picture does not differ greatly from the water-methanol case. However, for negative solutes the DMSO component shows only a weak response to the charge, and the solvation process consists largely of water molecules moving slowly to the solute through an essentially static DMSO medium. Our results also illustrate that the usual solvation response function, which depends on the total solute-solvent energy, is not a very sensitive probe of selective solvation dynamics. The contribution to the total solute-solvent energy from preferential solvation is very small compared to the contributions from the relatively rapid solvent reorientation and electrostriction processes. The dynamics of selective solvation is evident in species-specific functions but these are not obtained experimentally. The insensitivity of the usual solvation response function has been noticed in recent experimental studies, and an alternative function that appears to be more sensitive to the solvent composition near the solute has been suggested. (C) 1999 American Institute of Physics. [S0021-9606(99)50621-1].},
	keywords = {DIPOLAR LIQUIDS, ELECTRON-TRANSFER, MOLECULAR-DYNAMICS, PICOSECOND, POLAR, SIMULATION, SOLVENT DYNAMICS, TIME-RESOLVED FLUORESCENCE},
	isbn = {0021-9606},
	url = {<Go to ISI>://000080469200035},
	author = {Day, T. J. 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 {2748,
	title = {DIELECTRIC-RELAXATION OF DIPOLAR LIQUIDS},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {3},
	year = {1993},
	note = {ISI Document Delivery No.: LN782Times Cited: 19Cited Reference Count: 33},
	month = {Aug},
	pages = {2068-2073},
	type = {Article},
	abstract = {An approximate expression is derived for the dielectric function epsilon(k, omega). The theory includes inertial and non-Markovian effects and is free of adjustable parameters. For the k = 0 case, detailed comparisons are made with computer simulation results for dipolar soft-sphere and Stockmayer fluids, and the theory is shown to be qualitatively sound at both low and high frequencies. The present approximation should be very useful in developing a theory of solvation dynamics which properly includes important inertial effects.},
	keywords = {COMPUTER-SIMULATION, electrostatic, equation, INVARIANT EXPANSION, ION SOLVATION, LIQUIDS, MEAN SPHERICAL MODEL, MOLECULAR LIQUIDS, ORNSTEIN-ZERNIKE, PERIODIC BOUNDARY-CONDITIONS, POLAR, SOLVATION DYNAMICS, SYSTEMS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LN78200067},
	author = {Chandra, A. 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.}
}
