First-principles multiscale multiparadigm methods for applications to energy production, storage, and utilization

Abstract

Advances in theor. chem., computational chem., materials science, physics, and supercomputers are making it practical to consider first principles (de novo) predictions of important systems and processes in the Chem., Biol., and Materials Sciences. Our approach is to build a hierarchy of models each based on the results of more fundamental methods but coarsened to make practical the consideration of much larger length and time scales. Connecting this multi-paradigm multi-scale hierarchy back to quantum mechanics enables the application of first principles to the coarse levels essential for practical simulations of complex systems.We will highlight some recent advances in methodol. such as: The ReaxFF reactive force field for predicting of reactive processes in large (millions of atoms) complex systems. The eFF method for electron dynamics of (millions of electrons) highly excited complex systems. PBE-lg and XYGJ-OS quantum mechanics methods for accurate intermol. interactions. The 2PT method for fast accurate calcns. of entropy from mol. dynamics of large (50,000 atom) systemswhich we will illustrate with recent applications to Energy Prodn., Storage, and Utilization selected from: fuel cell catalysts (oxygen redn. reaction) and electrolyte (alk.). Photoelectrolytic oxidn. of H2O to produce H2 and O2. Photoelectrolytic redn. of CO2 to produce orgs. and fuels. Org. cathodes for Li batteries· Materials for storage of H2, CO2, CH4.

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