@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 {3939,
	title = {Ion solvation dynamics in binary mixtures},
	journal = {Journal of Chemical Physics},
	volume = {106},
	number = {7},
	year = {1997},
	note = {ISI Document Delivery No.: WH024Times Cited: 37Cited Reference Count: 21},
	month = {Feb},
	pages = {2782-2791},
	type = {Article},
	abstract = {The dynamics of selective ion solvation in binary Stockmayer solvents is investigated using molecular dynamics simulations. The dependence of the usual solvation response function, S(t), on solvent composition and on the relative polarity of the solvent species is examined and discussed. We also introduce particle solvation response functions which describe the compositional relaxation of the first solvation shell. It is shown that the selective solvation process can be well described by a simple phenomenological model based on the ideas of elementary chemical kinetics. This model is useful and helps in the identification of two distinct time scales present in the selective solvation process. These are associated with a rapid electrostriction step during which the total number of particles in the first shell increases to its equilibrium value, and a slower spatial redistribution process during which the composition of the first shell achieves equilibrium. The redistribution phase depends on the rate of mutual ion-solvent diffusion and also on the rate of particle exchange between the first and second shells. A detailed analysis of the exchange process indicates that exchanges occur on virtually a one-to-one basis with the insertion of a stronger dipole into the first shell being mirrored by an almost immediate ejection of a weaker one. (C) 1997 American Institute of Physics.},
	keywords = {DIPOLAR LIQUIDS, ELECTRON-TRANSFER, METHANOL, SIMULATIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1997WH02400027},
	author = {Day, T. J. F. and Patey, G. N.}
}
@article {3162,
	title = {A CONFIGURATION BIAS MONTE-CARLO METHOD FOR IONIC-SOLUTIONS},
	journal = {Journal of Chemical Physics},
	volume = {100},
	number = {11},
	year = {1994},
	note = {ISI Document Delivery No.: NN731Times Cited: 5Cited Reference Count: 24},
	month = {Jun},
	pages = {8265-8270},
	type = {Article},
	abstract = {A version of configuration bias Monte Carlo suitable for the insertion and deletion of ions in grand canonical Monte Carlo simulations of ionic solutions has been developed. The method has been optimized and applied to a system where the straightforward insertion and deletion of ions is prohibitively impractical. The present approach is likely to be useful in other systems as well.},
	keywords = {CHAIN MOLECULES, DIPOLAR LIQUIDS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994NN73100044},
	author = {Shelley, J. C. 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.}
}
@article {7145,
	title = {DIELECTRIC-RELAXATION OF LIQUID-MIXTURES},
	journal = {Journal of Chemical Physics},
	volume = {94},
	number = {10},
	year = {1991},
	note = {ISI Document Delivery No.: FL001Times Cited: 15Cited Reference Count: 41},
	month = {May},
	pages = {6785-6794},
	type = {Article},
	abstract = {General expressions in terms of van Hove time correlation functions are given for the wave vector frequency-dependent dielectric function of multicomponent mixtures. The van Hove functions are obtained by applying the Kerr approximation and the dielectric relaxation at zero wave vector is considered in detail. At this level of theory, the frequency-dependent dielectric constant depends upon the self-reorientational correlation times of the various species involved and upon the equilibrium pair correlation functions. It is shown that if the self-correlation times are assumed to be given by the Stokes-Debye relationship, and if the equilibrium direct correlation functions obey certain relatively weak conditions, then for particles of equal size (i.e., the self-correlation times are the same for all species) the dielectric relaxation behavior can be described by a simple Debye formula with a single concentration-dependent relaxation time. This observation is independent of the number of components, of the concentration, and of the molecular dipole moments of the different species present. It may help explain why for some binary mixtures of polar molecules experimental measurements indicate only a single relaxation channel. The exact Kerr result for binary mixtures is expressed explicitly as the sum of two Lorentzians, and some numerical results are given for solutions of dipolar hard spheres of different diameter.},
	keywords = {CONSTANT, DIPOLAR LIQUIDS, DYNAMICS, ELECTROLYTE-SOLUTIONS, INVARIANT EXPANSION, MEAN SPHERICAL MODEL, MOLECULAR LIQUIDS, ORNSTEIN-ZERNIKE EQUATION, SOLVATION, TRANSLATIONAL DIFFUSION},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1991FL00100047},
	author = {Wei, D. Q. and Patey, G. N.}
}
