Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems

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Professor Bruce Berne is supported by the Theoretical and Computational Chemistry Program to perform research in the area of molecular dynamics and Monte Carlo simulations of classical and quantum systems. Efforts are concentrated on developing accurate polarizable force fields that determine how various aqueous solutions effect chemical reactions, solvation dynamics, spectral line shapes and energy transfer from both classical and quantum-mechanical viewpoints. Implementation will be accomplished by combining the principle of electronegativity equalization and the dipole polarizability model. Parallel to this work will be the continued improvement of the maximum entropy method. Specific problems being addressed with these techniques include simulation of ionic liquids, molecular overlayers on solid surfaces, and hydrophobicity.Ionic liquids represent a class of environmentally friendly solvents that can eventually replace many of the chemically aggressive counterparts currently used in industrial processes. Biologically relevant processes are different in vivo due to the interaction between the biomolecules and the aqueous solution. A theoretical problem, common to the computational description of environmentally friendly solvents and biomolecular processes, is the need to efficiently and accurately describe electrostatic interactions between the molecules of primary interest and the solvent that contains these molecules. Work supported here addresses the underlying theoretical and algorithmic questions associated with solvation energetics and simultaneously tests the resulting polarizable force fields on green solvents and other systems of technological interest.