Methods of directly simulating the behavior of complex strongly interacting atomic systems (molecular dynamics, Monte Carlo) have provided important insight into the behavior of nanoparticles, biochemical systems, actinide systems and geofluids. The limitation of these methods to even wider applications is the difficulty of developing accurate potential interactions in these systems at the molecular level that capture their complex chemistry. The well-developed tools of quantum chemistry and physics have been shown to approach the accuracy required. However, despite the continuous effort being put into improving their accuracy and efficiency, these tools will be of little value to condensed matter problems without dramatic improvements in techniques to traverse and sample the high-dimensional phase space needed to span the ~1012 time scale differences between molecular simulation and chemical events. This talk will focus on our developments in two areas: the application and development of free energy and parallel in time algorithms. The talk will focus on the fundamentals of these methods and the realities in terms of system size, computational requirements and simulation times that are required for their application. Recent applications of these methods will be shown for solvated transition metal and actinide complexes and their interaction with mineral surfaces.

Improving the time scales of ab initio molecular dynamics simulations for actinide and geochemical systems:  Free energy, and parallel in time algorithms

248th National Meeting (2014)

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