Computational methods for simulating metal nanoparticle-solvent interfaces

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J. Daniel Gezelter of the University of Notre Dame is supported by an award from the Theoretical and Computational Chemistry program to develop and test efficient methods for carrying out molecular dynamics (MD) simulations of solvated metal nanoparticles. These particles are simulated as they interact with capping agents and other species in solution. His group is developing empirical metal-solvent interaction potentials, as well constant-pressure simulation algorithms for non-periodic systems.The ultimate goal of the research is to understand how metallic nanoparticles can be adapted for use in photothermal therapies, and to provide a detailed picture of how heat is transferred between the nanoparticles and the surrounding solvent. All of the methods and code developed for this grant are to be released with an open source license. Dr. Gezelter also directs "The OpenScience Project", a web-based directory of open source scientific software which highlights excellent examples of scientific tools and research codes which are available to other researchers and to the public.