Local molecular field simulations and theory for ions, polyelectrolytes, and water

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John Weeks of the University of Maryland is supported by an award from the Theoretical and Computational Program to extend the Local Molecular Field (LMF) method in new directions and to apply the existing LMF theory to help resolve important conceptual issues involving water and polyelectrolytes. Weeks is 1) using LMF theory to develop a new and very general theory of hydrophobic and hydrophilic interactions in water; 2) developing new and efficient ways of solving the self-consistent LMF equations; and 3) connecting the LMF picture to other important new theoretical developments with suggestive common features. In addition, Weeks and coworkers are extending LMF theory in fundamentally new directions involving dynamics. Because LMF is simple, physically motivated, and widely applicable, it has an impact on how scientists working in many different areas think qualitatively about charged (ionic) systems. Longer term, there are significant biological and technological implications of this research that benefit society as a whole. Nonuniform ion distributions around solutes and in membranes and ion channels play a key role in the stability of colloidal suspensions and in many fundamental biological processes. Ions and ion channels are essential for cellular metabolism. Ionic liquids are being used as alternative nonvolatile and nonflammable solvents with tunable properties for use in manufacturing processes.