Microscopy-guided first-principles-based modeling of optical properties of carbonaceous aerosols

SLP Topic for the IITB-WUStl Joint Masters program 

Collaborators: Rohan Mishra (WUStL), Rajan Chakrabarty (WUStL)

It is now well established that carbonaceous aerosol emitted from combustion sources – black carbon (BC) and brown carbon (BrC) – are significant light absorbers with a climate-warming effect potentially second only to carbon dioxide. However, the climate forcing effect of this aerosol type is subject to large uncertainties, and a bottom-up research approach is crucial for constraining the climate sensitivity associated with them. Recent electron microscopy findings by Mishra and Chakrabarty groups (both at WUStL) suggest that the atomic and electronic structure of BC and BrC particles predominantly control their light absorption properties. Guided by these observational findings, this project aims at using density-functional theory (DFT) calculations, molecular dynamics simulations and structure-inversion methods to develop axioms relating the local structure of the aerosol particles to their optical properties. If time permits, the effect of system state variables (PT) on the local structure of the aerosol particles will also be investigated. Findings from this project is likely to usher in a new era of research connecting atomic-level phenomena with macroscopic light absorption manifestations in the atmosphere

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