Mesoscale Quantum Chemistry - Benchmarking, Parameterization and Application to Biomass Pyrolysis
EMSL Project ID
48728
Abstract
A critical problem in computational chemistry is how to extend rigorous quantum and molecular calculations to the large time and spatial scales needed for relevant applications. For example, solvent-mediated transformations at interfaces are ubiquitous in energy applications such as battery and storage materials, biomass and light hydrocarbon processing to fuels, and photo/electro driven chemical conversions and play important roles in terrestrial, biological and atmospheric processes. The structure, composition and dynamics of the solvent/solid boundary are distinct from the bulk or solid/solid boundaries involving longer relaxation times, and often demonstrating higher local order and emergent properties that cannot be predicted. Important phenomena cannot be understood or predicted by computational models that don’t include intricate correlation effects due to fluctuations in charge and structure. Further, collective effects or other phenomena involving long-length and time scales cannot be accommodated. The objective of this effort is to expand the time and size range at which computations can be made while maintaining fidelity to the rigorous methods that are the foundation of NWChem.
Project Details
Start Date
2014-10-01
End Date
2015-12-31
Status
Closed
Released Data Link
Team
Principal Investigator
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