RESUMEN

Effective attraction between like-charged walls mediated by counterions is studied using local molecular field (LMF) theory. Monte Carlo simulations of the "mimic system" given by LMF theory, with short-ranged "Coulomb core" interactions in an effective single particle potential incorporating a mean-field average of the long-ranged Coulomb interactions, provide a direct test of the theory, and are in excellent agreement with more complex simulations of the full Coulomb system by Moreira and Netz [Eur. Phys. J. E 8, 33 (2002)]. A simple, generally applicable criterion to determine the consistency parameter sigma(min) needed for accurate use of the LMF theory is presented.

Asunto(s)

RESUMEN

The importance of the presence of a small fraction of vacancies in a crystal structure is demonstrated from considerations of thermodynamic stability. We include in the density functional theory the effects due to the distortion of the lattice structure surrounding the vacancy and show that the free energy is less when vacancies are present. Near freezing point, our theoretical model obtains the equilibrium vacancy fraction in the hard sphere crystal to be approximately 10(-5) and it decreases with increase of the density.

RESUMEN

The empirical relation (D(*))(alpha) = a exp[S] between the self-diffusion coefficient D(*) and the excess entropy S of a liquid is studied here in the context of theoretical model calculation. The coefficient alpha is dependent on the interaction potential and shows a crossover at an intermediate density, where cooperative dynamics become more important. Around this density a departure from the Stokes-Einstein relation is also observed. The above relation between entropy and diffusion is also tested for the scaled total diffusion coefficient in a binary mixture.

RESUMEN

The nature of the tagged particle motion in the strongly correlated state of a dense liquid is studied with the self-consistent mode-coupling model. The tagged particle time correlation function psi(s)(q,t) is computed by taking into account the nonlinear feedback effects on its dynamics from the coupling with density fluctuations. We consider the two cases where (a) the short-time dynamics is diffusive resembling colloidal system and (b) the short-time dynamics is Newtonian as in an atomic system. The non-Gaussian parameter alpha(2)(t) is evaluated using the fourth- and second-order spatial moments of the van Hove self-correlation function G(s)(r,t). We observe a two-peaked structure of alpha(2)(t) for both (a) and (b) types of dynamics. We also compare other characteristic aspects of tagged particle dynamics such as the mean square displacement, non-Gaussian nature of G(s)(r,t), and fraction of mobile particles. A qualitative comparison is drawn between the theoretical results with the experimental and computer simulation results on colloids.

RESUMEN

The heterogeneous features of the supercooled state over different time regimes are explored in a self-consistent mode-coupling mode. The exponent a for the mean-square displacement approximately t(a), of a tagged particle is computed. The non-Gaussian parameter alpha(2)(t) shows a peak in the short time regime in addition to a second peak over longer times. The position of the short-time peak in alpha(2)(t) hardly shifts, while that of the other grows with density.

RESUMEN

The free energy of the supercooled liquid near freezing is studied in the density-functional approach using the modified weighted density approximation. A class of minima corresponding to heterogeneous structures characterized by weak mass localization are detected. The stability of these structures is found to be greater than the highly localized "hard-sphere glass" state in the intermediate density range above freezing.