Development of Computational Chemistry Tools for Aerosol Chemistry and Molecular-Level Characterization of Secondary Organic Aerosol particles
EMSL Project ID
51147
Abstract
Our project is focused on the development of advanced quantum chemistry capabilities to enable molecular level characterization of secondary organic aerosol (SOA) particles and aerosol chemistry. The proposed development will build upon existing infrastructure of the NWChem code by directly addressing the following existing challenges identified in the report of the 2017 EMSL Breakthrough Science & Technology Workshop:- understand the origin, development, mechanisms of formation and roles of secondary organic aerosols in the atmosphere
- Incorporating a molecular-scale understanding of the formation and optical properties of different types of aerosols and how they change throughout their life cycle would significantly reduce uncertainties in current climate simulations and would transform our ability to develop accurate predictive global climate models
- Even after the recent breakthrough development of new experimental capabilities to measure chemical composition of gas and condensed phase in real time (e.g. Filter Inlet for Gas and Aerosols - FIGAERO[2]and Single Particle Laser Ablation Time-of-Flight Mass Spectrometer-SPLAT), challenges remain in understanding the precursor volatile organic compounds (VOC), reactive intermediates, and final products need to be measured, in both the gas and particle phases.
Since molecular aggregates involved in the formation of aerosol particles are often short-lived, highly reactive, unstable, present in low concentrations, they become hard to characterize experimentally. Therefore quantum chemistry based modelling can play a fundamental role to fill the knowledge gaps.
Here, we propose to develop a set of integrated simulation tools to address these challenges.
Project Details
Start Date
2020-03-06
End Date
2020-11-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members