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J Phys Chem B

Title:		Absorption of Volatile Organic Compounds Toluene and Acetaldehyde in Choline Chloride-Based Deep Eutectic Solvents
Author(s):		Indra S; Subramanian R; Daschakraborty S;
Address:		"Department of Chemistry, Indian Institute of Technology Patna, Bihar 801106, India"
Journal Title:		J Phys Chem B
Year:		2022
Volume:		20220511
Issue:		20
Page Number:		3705 - 3716
DOI:		10.1021/acs.jpcb.2c00076
ISSN/ISBN:		1520-5207 (Electronic) 1520-5207 (Linking)
Abstract:		"Unrestricted emission of volatile organic compounds (VOCs) horizontal line a threat to human health and the environment horizontal line can be controlled to a large extent by the capturing mechanism. Few recent experimental studies explored the efficacy of the deep eutectic solvent (DES), a designer solvent with some fascinating properties, as a VOC-capturing medium. Through the partition coefficient measurement, it was found that the choline chloride-based DESs exhibit excellent VOC-capturing potencies. However, a molecular picture of the above absorption process is still lacking. Here, we study the molecular mechanism of the absorption of two commonly occurring VOCs, toluene and acetaldehyde, in two different choline chloride-based DESs with varying donor molecules, urea, and levulinic acid via the molecular dynamics simulation technique. Strong absorption of the VOCs is observed in both the DESs. The free energy profile for the absorption process has been explored using the umbrella sampling method. The VOCs are preferentially solvated near the liquid/vapor interface. The simulated partition coefficients for the VOCs from the vapor to the liquid phase show good agreement with the experimental results. Detailed analyses of the spatial and orientational structure of the VOCs and different components of DESs are performed to elucidate the interaction among them. The above analyses have indicated that DES is a better VOC-capturing medium compared to a room-temperature ionic liquid, which is more extensively studied in the literature"
Keywords:		Acetaldehyde *Choline/chemistry Deep Eutectic Solvents Gases Humans Solvents/chemistry Toluene *Volatile Organic Compounds;
Notes:		"MedlineIndra, Sandipa Subramanian, Ranga Daschakraborty, Snehasis eng Research Support, Non-U.S. Gov't 2022/05/12 J Phys Chem B. 2022 May 26; 126(20):3705-3716. doi: 10.1021/acs.jpcb.2c00076. Epub 2022 May 11"