@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 = {://A1994MT00700085},
author = {Chandra, A. 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 = {://A1993LN78200067},
author = {Chandra, A. and Wei, D. Q. and Patey, G. N.}
}
@article {2930,
title = {ORIENTATIONAL ORDER IN SIMPLE DIPOLAR FLUIDS - DENSITY-FUNCTIONAL THEORY AND ABSOLUTE-STABILITY CONDITIONS},
journal = {Physical Review E},
volume = {47},
number = {1},
year = {1993},
note = {ISI Document Delivery No.: KY134Times Cited: 59Cited Reference Count: 29},
month = {Jan},
pages = {506-512},
type = {Article},
abstract = {The formation of ferroelectric liquid crystals by simple dipolar models is investigated using density-functional theory and absolute-stability analysis. It is emphasized that for such systems well defined results can only be found by specifying exactly how the long-range dipolar interactions are treated. Explicit formal expressions are derived for mean-reaction-field boundary conditions and these are combined with integral-equation approximations in order to obtain numerical results for fluids of dipolar hard and soft spheres. The calculations predict isotropic-to-ferroelectric-nematic transitions in qualitative agreement with computer simulations. The quantitative agreement, however, is rather poor.},
keywords = {COMPUTER-SIMULATION, ELECTROSTATIC SYSTEMS, equation, HARD-SPHERES, INVARIANT EXPANSION, MEAN SPHERICAL MODEL, ORNSTEIN-ZERNIKE, PERIODIC BOUNDARY-CONDITIONS, POLAR SYSTEMS, TRANSITION},
isbn = {1063-651X},
url = {://A1993KY13400062},
author = {Wei, D. Q. and Patey, G. N. and Perera, A.}
}
@article {7130,
title = {THE CRYSTALLIZATION OF ALKALI-HALIDES FROM AQUEOUS-SOLUTION - AN APPLICATION OF DENSITY-FUNCTIONAL THEORY},
journal = {Journal of Chemical Physics},
volume = {95},
number = {1},
year = {1991},
note = {ISI Document Delivery No.: FT847Times Cited: 3Cited Reference Count: 23},
month = {Jul},
pages = {485-493},
type = {Article},
abstract = {Density-functional theory is applied to the problem of salt crystallization from solution and explicit results are given for model aqueous alkali-halide systems. Both direct- and Fourier-space methods of calculation are considered and it is found that only the direct (i.e., r space) method converges sufficiently rapidly to provide reliable results for ionic crystals at 25-degrees-C. It is shown that the density-functional method is capable of predicting crystallization, but that the solid-state parameters and, for some salts, the crystal structures obtained are in poor agreement with experiment or computer simulations. The calculated crystal/solution coexistence concentrations are found to be extremely sensitive to the short-range part of the interionic pair potentials. This is consistent with earlier observations that the activity coefficients of model aqueous alkali-halide solutions are very strongly dependent upon the short-range ion-ion interactions. Therefore, we do not believe that this sensitivity to details of the short-range interionic potentials is an artifact of theoretical approximations, but rather a real effect significantly influencing crystallization.},
keywords = {APPROXIMATION, INVARIANT EXPANSION, MEAN SPHERICAL MODEL, ORNSTEIN-ZERNIKE EQUATION, SIMULATION, SPHERES, TRANSITION, WATER},
isbn = {0021-9606},
url = {://A1991FT84700048},
author = {Ursenbach, C. P. 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 = {://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 = {://A1991FL00100047},
author = {Wei, D. Q. and Patey, G. N.}
}