Statistical Mechanics of Dynamics and Structure in Liquids

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David Chandler is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research on the statistical mechanics of dynamics and structure of liquids. Four specific research areas are targeted: 1) dynamics of solvation will be studied in an attempt to understand the interplay between solute and solvent relaxation times and length scales; 2) confined fluids and the dynamics of their surface induced phase transitions will be studied in an effort to understand the effects of confinement on time scales for relaxation and nucleation of phases; 3) self assembly and the stability of membranes will be studied to characterize conditions for stability and assembly of complex fluid structures; and 4) metallization in fluids will be studied to understand and contrast the structures of metallic and insulating liquid phases such as are observed in metal/ammonia solutions. In all of these areas Chandler will address natural phenomena with the development of models, and treat those models with statistical field theory and simulations. Theoretical models for gas phase systems have relied heavily on simplifications based on weakly interacting particles undergoing elastic collisions. Models for the solid state rely on simplifications arising from the symmetry and order of the solid state. In both of these areas, theoretical models are quite well developed, and agree well with experimental data. Theoretical treatment of the liquid phase, on the other hand has been difficult because the systems are not orderly, and yet the interactions are strong. Over the past 20 years, several good theoretical models have started to emerge, for example, the so-called `reference interaction site model` developed in part by Chandler and other collaborators. Chandler is continuing to improve upon the theoretical models for liquids, and to apply them to new systems which have important chemical significance such as molecular assemblies and molecules undergoing conformational changes and chemical reactions.