Selenium and arsenic are among major water contaminants that poses serious health concerns across the globe. Though selenium is as an essential micronutrient in trace amounts (~10-40 mg/day), it is toxic in mild excess (&gt; 400 mg/day), and leads to many chronic health disorders such as neurological damage, lever cirrhosis, etc. The adverse health effects of arsenic include cancer, kidney, lung- diseases, etc. These species gets water-borne due various anthropogenic activities (such as, agricultural run-off waters, drainage from industries, nuclear waste disposal, etc.), or due natural geochemical processes (such as, volcanic activity, dissolution from mineral deposits, etc.) and spreads across geographical regions through ground and surface water. Thus, the microscopic nature of interaction of these species with water is of considerable interest for preventive measures and water remediation strategies. The talk will focus on dominant water-soluble inorganic forms of selenic acid, H2SeO4 (Se-VI), selenous acid, H2SeO3 (Se-IV), arsenic acid, H3AsO4 (As-V), and arsenous acid, H3AsO3 (As-III), and their respective deprotonated forms. Long (~100 ps) ab initio molecular dynamics simulation are performed to gain microscopic understanding of the nature of the hydrogen bonding, hydration structure and spectroscopic signatures of these species in water. Interesting proton transfer events observed during the simulation will be of interest also to the general physical chemistry audience.

Ab initio molecular dynamics studies of water borne Se and Ar species

ACS Fall 2021

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