Public Abstract

DE-SC0019490: Chemical Reactivity Through Adaptive Quantum Mechanics/Many-Body Representations: Theoretical Development, Software Implementation, and Applications

Award Status: Inactive

Institution: The Regents of the University of California - UCSD, La Jolla, CA
UEI: UYTTZT6G9DT1
DUNS: 804355790

Most Recent Award Date: 08/06/2021
Number of Support Periods: 4
PM: Holder, Aaron

Current Budget Period: 09/15/2021 - 09/14/2022
Current Project Period: 09/15/2018 - 09/14/2022
PI: Paesani, Francesco

Supplement Budget Period: N/A

Public Abstract

Chemical Reactivity and Spectroscopy Through Adaptive Quantum Mechanics / Many-Body Representations: Theoretical Development, Software Implementation, and Applications Francesco Paesani Department of Chemistry and Biochemistry University of California San Diego The main objective of this research project is the development and application of a new hybrid quantum mechanics/molecular mechanics (QM/MM) method to model chemical transformations in complex fluids across different phases. The new adaptive quantum mechanics/many-body (adQM/MB) method will combine many-body (MB) representations of molecular interactions with adaptive quantum mechanical methods (adQM) for modeling chemical processes in solution. As discussed in “The Water–Energy Nexus: Challenges and Opportunities”, to advance energy-water systems, several challenges must be addressed, including the characterization of complex fluid behavior, the control of chemical reactions, both in the bulk and at interfaces, and the ability to make predictions about physical and chemical transformations that span several orders of magnitude in length scale, from hydrogen bond rearrangements at the molecular level to fluid flows at the macroscopic level. The adaptive quantum mechanics/many-body (adQM/MB) method will provide a powerful theoretical/computational infrastructure to advance our understanding of physical mechanisms responsible for the emergence of different structures and phases in complex fluid mixtures.

Chemical Reactivity and Spectroscopy

Through Adaptive Quantum Mechanics / Many-Body Representations:

Theoretical Development, Software Implementation, and Applications

Francesco Paesani

Department of Chemistry and Biochemistry

University of California San Diego

The main objective of this research project is the development and application of a new hybrid quantum mechanics/molecular mechanics (QM/MM) method to model chemical transformations in complex fluids across different phases. The new adaptive quantum mechanics/many-body (adQM/MB) method will combine many-body (MB) representations of molecular interactions with adaptive quantum mechanical methods (adQM) for modeling chemical processes in solution. As discussed in “The Water–Energy Nexus: Challenges and Opportunities”, to advance energy-water systems, several challenges must be addressed, including the characterization of complex fluid behavior, the control of chemical reactions, both in the bulk and at interfaces, and the ability to make predictions about physical and chemical transformations that span several orders of magnitude in length scale, from hydrogen bond rearrangements at the molecular level to fluid flows at the macroscopic level. The adaptive quantum mechanics/many-body (adQM/MB) method will provide a powerful theoretical/computational infrastructure to advance our understanding of physical mechanisms responsible for the emergence of different structures and phases in complex fluid mixtures.