Earth, Atmosphere & Environment Sciences
Title : | Theoretical Insights and kinetic study on the atmospheric chemistry of organic volatile compounds and fate of their alkoxy radicals |
Area of research : | Earth, Atmosphere & Environment Sciences |
Focus area : | Chemical science |
Principal Investigator : | Dr. Bhupesh Kumar Mishra, Dera Natung Government College, Itanagar, Arunachal Pradesh |
Timeline Start Year : | 2024 |
Timeline End Year : | 2027 |
Contact info : | bhupesh_chem@rediffmail.com |
Details
Executive Summary : | Oxygenated Volatile Organic Compounds (OVOCs) are used in various applications such as solvents, fuel additives, and cleaning disinfection products. They undergo chemical transformations with atmospheric oxidants, leading to hazardous by-products upon release. The main route of oxidation in the troposphere is OH-radicals initiated photo-oxidation reactions. Atmospheric VOCs have both natural and anthropogenic sources, playing a central role in the production of tropospheric ozone and secondary organic aerosol, along with nitrogen oxides and solar radiation. They can influence atmospheric chemistry, air quality, and climate processes. Examples include chloroacetoacetates, emitted from the paper industry, used as anti-slime agents, and fluorinated diketones (FDKs), used as chelating agents in drug synthesis, dyes, coatings, and metallurgy. FDKs have significant global warming potential due to their structure and carbonyl moieties. Prior to OVOC use, it is crucial to assess their atmospheric fate and environmental impact upon release into the troposphere. The study focuses on the thermo-chemical properties, kinetics, and reaction mechanism for gas phase reactions of FDKs with oxidants at a temperature range of 200-1000 K using Ab-initio quantum methods and Density Functional Theory (DFT) method. |
Co-PI: | Dr. Arumugam Murugan, North Eastern Regional Institute of science And Technology, Itanagar, Arunachal Pradesh (791109) |
Total Budget (INR): | 5,28,000 |
Organizations involved