Computer Simulations of Ions, Dipoles, DNA Elasticity and Interfaces

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Jay Rasaiah of the University of Maine is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research on condensed phase fluid systems. Proposed research focuses on four topics: 1) ionic mobility and association, water structure and dynamics in supercritical solutions; 2) phase transitions of polar fluids; 3) intrinsic elasticity of DNA; and 4) structure and dynamics of water and ions in contact with hydrophobic surfaces and electrodes. Rasaiah will use a combination of molecular simulations and formal theory to attack these problems. Computer simulations involving water will use an extended SPC/E model that includes the effects of polarization.Ionic solutions are of central importance in many biological and industrial processes. A molecular level understanding of the properties of these solutions is the fundamental key to exploiting their use to solve a great number of scientifically important problems. Rasaiah's research will help further the fundamental understanding of ionic mobility and association in supercritical solutions, and in solutions in contact with metal surfaces. It will also further our understanding of the properties of DNA. This work has a potential impact on a number of biologically and industrially important processes.