Lecture

" Monte Carlo Simulations of Phase Transitions in Ionic Systems "

Athanassios Z. Panagiotopoulos

Susan Dod Brown Professor, Department of Chemical Engineering, Princeton Univ., Princeton NJ 08540, 609/258-4591(voice), azp@princeton.edu

Abstract

This lecture presents recent work on simulations of phase transitions in ionic and charged polymer systems.  A fundamental molecular-level understanding of  ionic systems is important for many physicochemical processes.  The unifying characteristic of these fluids is the close interplay between microstructure and macroscopic properties and the existence of strong interactions or multiple relevant length scales. Systems with short-range interactions in addition to the Coulombic forces show a wealth of behavior including tricriticality, ionic criticality and conventional (non-ionic) criticality. For highly charged colloids, the gas-liquid critical point becomes metastable with respect to a gas-solid phase separation at colloid charges Q > 20. Employing approximate free energy calculations, we are able to determine the critical line below which a broad gas-solid phase separation occurs for highly charged colloids up to Q = 2000. Finally, we have recently developed a simple model for ionic surfactants that shows promise in reproducing the critical micelle concentration and aggregation properties of these systems.

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