Abstract
Abstract : 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 (2)performed detailed studies on intermolecular energy transfer for the model systems.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
