Closed Loop Adaptive Refinement of Dynamical Models for Complex Chemical Reactions
Final rept. 15 Jul 2004-14 Jan 2008
PRINCETON UNIV NJ OFFICE OF RESEARCH AND PROJECT ADMINISTRATION
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This research is concerned with the development of a systematic method for efficiently performing molecular dynamics MD simulations of complex chemical reactions and optimizing the underlying potential energy surfaces PESs, ultimately using suitable laboratory data in a closed loop fashion. Two main objectives of the research are to a identify key parameters of each PES based on the global non-linear input-output Random Sampling High Dimensional Model Representation RS-HDMR mapping technique 1-7 and b use the RS-HDMR maps to efficiently capture the PES observable relationships 8-10. The RS-HDMR analysis in turn provides essential information for subsequent full implementation of PES optimization within the proposed adaptive closed-loop learning algorithm in conjunction with laboratory feedback. In this project we have 1 formulated a fully equivalent operational model FEOM based on RS-HDMR, in place of the time-consuming Newton equations of motion for performing multi-dimensional MD simulations, and 2performed detailed studies on intermolecular energy transfer for the model systems.
- Physical Chemistry