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Title: Computational Chemical Dynamics of Complex Systems Abstract:



The objective of this project is to develop and apply innovative high-performance computing techniques and simulation methods in order to address computationally challenging problems in chemical dynamics, with special emphasis on the critical problems in environmental science and chemical engineering facing the DOE and the nation. The proposal is concerned with several fundamental areas of research including thermochemical kinetics and rate constants, photochemistry and spectroscopy, chemical and phase equilibria, and heterogeneous catalysis. These areas are important for solar energy, fuel-cell technology, environmental remediation, weather modeling, pollution modeling, and atmospheric chemistry. These computationally intensive studies will be carried out with new high-throughput integrated software that we have been developing. The development of compatible, portable, scalable, and user-friendly computational tools that combine electronic structure packages with dynamics codes and efficient sampling algorithms will be continued as part of this project. The proposal features four EMSL themes: atmospheric aerosol chemistry, biological interactions and dynamics, geochemistry and subsurface science, and science of interfacial phenomena. In the field of atmospheric aerosol chemistry, we propose a study of nucleation phenomena which play a pivotal role in many atmospheric and technological processes. We propose to develop paradigm-shifting, scalable computational approaches for modeling th

Year: 2011
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