Understanding the dynamical behavior of actinide species interacting with their environment is important to further the development effective remediation strategies and ensure safe nunclear processes. Computational chemistry has reached the point where it makes significant contributions to the fundamental understanding of actinide chemistry, and plays an important role in interpretation of experimental data and the prediction of chemical and physical behavior of actinide species in the subsurface.With highly scalable heavy-element chemistry software capabilities in NWChem we are exploring the dynamical behavior of actinide species in aqueous environments and at mineral interfaces, employing ab initio molecular dynamics techniques. We will present recent results results of dynamics simulations targeted to model the thermochemistry and spectroscopy of uranium, plutonium, and curium in realistic environments.

Role of the dynamical environment the chemistry of actinides

247th National Meeting (2014)

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