Effective interactions between O-sized anions in various electrolyte solutions were calculated by using the integral equation theory with some simple models. The results indicated that only multivalent cations mediated a strong effective attraction between O-sized anions at a certain concentration. The effective interaction turned from repulsive to attractive as the electrolyte concentration increased, and the effective attraction decreased when more electrolyte was added. Moreover, the effective interactions between O-sized anions in the electrolyte solution did not present a long repulsive tail, although the effective attraction caused by the divalent cations appeared. By contrast, the effective attraction mediated by monovalent cations and the reentrant behavior did not appear and the effective interaction was basically repulsive. These behaviors agree with the experimental results for reentrant condensation of acidic proteins in various electrolyte solutions. The calculated results suggest that the dissociated carboxylic acidic groups on the proteins form attractive patches between proteins under certain concentration conditions.
We study phase stability of a system with double-minimum interaction potential in a wide range of parameters by a thermodynamic perturbation theory. The present double-minimum potential is the Lennard-Jones-Gauss potential, which has a Gaussian pocket as well as a standard Lennard-Jones minimum. As a function of the depth and position of the Gaussian pocket in the potential, we determine the coexistence pressure of crystals (fcc and bcc). We show that the fcc crystallizes even at zero pressure when the position of the Gaussian pocket is coincident with the first or third nearest neighbor site of the fcc crystal. The bcc crystal is more stable than the fcc crystal when the position of the Gaussian pocket is coincident with the second nearest neighbor sites of the bcc crystal. The stable crystal structure is determined by the position of the Gaussian pocket. These results show that we can control the stability of the solid phase by tuning the potential function.
We have investigated the crystallization of a monatomic simple liquid in equilibrium, where the constituents interact through the Lennard-Jones-Gauss (LJG) potential. By incorporating a perturbation expansion into a density functional approach, we obtain a phase diagram covering a wide range of the parameter space. The phase diagram agrees qualitatively with that obtained by molecular dynamics (MD) simulations. The MD simulations show that the system cannot be crystallized, even if the temperature is sufficiently low, in a certain region of the parameter space. In this parameter region, we find that the coexisting density of the fcc crystal is unexpectedly high owing to a decrease in the free energy and show that the third-nearest-neighbor site of the fcc crystal coincides with the second minimum in the LJG potential.
The effective interaction between macroanions immersed in an electrolyte solution was calculated using an integral equation theory of liquids to study the solvent granularity effect on the effective attraction mediated by cations. Explicit and implicit solvent models were examined. The effective attraction for the explicit solvent model was found to be stronger than that for the implicit solvent model. This solvent effect was remarkably enhanced only when the effective attraction between macroanions was strong; this means that the solvent effect is not a usual excluded volume effect. The intensification mechanism of the attraction by the solvent granularity is analyzed in the present study, and an indirect mechanism is proposed.
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