CAREER: Molecular Dynamics Study of Growth and Dissolution Dynamics of Stable and Meta-Stable Methane Hydrates

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Feng Wang of Boston University is supported by a CAREER award from the Theoretical and Computational Chemistry for research that seeks to employ computational methodologies to gain an atomistic scale understanding of the growth and dissolution processes of methane hydrates. The PI is developing an iterative adaptive force-matching method to enable the parameterization of force fields for these systems. He is also using a classical nucleation theory approach for carrying out atomistic simulations and will devise a new basin-hopping kinetic Monte Carlo scheme. Methane clathrates play an important role in the global carbon cycle. Since they are greenhouse gases, environmental implications are key and are being taken into account in this research, which focuses on developing new ways to do computer simulations of these important molecules. The PI is also devising an education plan which involves the development of Gaussian modules for use by undergraduates at his insitution.