Computer simulations of confined systems

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Jayendran Rasaiah of the University of Maine is supported by an award from the Theoretical and Computational Chemistry program with partial funding provided by the Experimental Program to Stimulate Competitive Research for the development of computational methods to simulate water and other solvents in confined systems, such as carbon nanotubes and the interior of proteins. Other systems which are being studied include capillary evaporation of water between hydrophobic plates, water near surfaces and water between charged membranes. The development of better water potentials for a variety of applications is a major goal of the research. Rasaiah is also developing efficient and accurate methods to analyze the chemical potential of water using a combination of particle insertion and multiple histograms for insertion and removal of particles. The work is having a broader impact on our understanding of water in confined spaces, a common situation in biological systems.