George Stell is supported by a grant from the Theoretical and Computational Chemistry Program to continue his work in statistical mechanical studies of liquids. The research focuses on understanding and predicting thermodynamics, structure, and transport properties as a function of the underlying interactions among the constituent molecules with a special focus on ionic and dipolar fluids. The methodology which is used includes: 1) Ornstein-Zernike formalism for treating molecular correlation functions between pairs of particles; 2) Boltzmann's method which yields a hierarchy of equations relating molecular distribution functions; 3) "replica" methods which enable one to relate quenched-annealed systems to an equivalent class of fully equilibrated systems; and 4) computer simulations. Studies to be conducted include: 1) phase transitions and critical phenomena in ionic, dipolar and off-lattice spin fluids; 2) Quenched-annealed binary mixtures; 3) Random sequential addition to surfaces; and 4) spin glasses. Stell's research provides an important molecular level understanding of the detailed interaction of molecular species in condensed phases. This level of understanding is important in the field of chemistry since the large majority of chemical reactions take place either in aqueous solution or in the liquid phase. A more thorough understanding of the thermodynamic and transport properties of condensed phase systems, particularly ionic and polar fluids, will aid in the design and engineering of efficient chemical engineering processes.
