Interaction of volatile organic compounds acetone and toluene with room temperature ionic liquid at the bulk and the liquid-vacuum interface

摘要

Inventing the green method in capturing Volatile Organic Compounds (VOCs) is crucial for combating environmental pollution due to its unrestricted industrial emission and abundance in indoor air. Room temperature ionic liquids (RTILs) are known to be green solvents and having fascinating properties suitable for various industrial applications, including the capture of pollutants, like CO2, SO2, etc. To study the VOC capturing ability of the RTILs, we have performed molecular dynamics (MD) simulation of two VOCs (acetone and toluene) in an RTIL ([BMIM][PF6]). We have found sufficient evidence of having strong efficacy of the RTIL in capturing the VOCs. Various structural and dynamical properties are calculated for the simulated systems and have been understood in terms of molecular interaction between the VOCs and the ions of the RTIL. The VOCs are seen to have preferential absorption near the RTIL interfacial region. Simulated solvation free energy and the Henry's constant for the VOCs in RTIL further suggest that the VOC significantly absorbs in the RTILs. This study, therefore, puts forward an alternative green approach for VOC capture, vital for fighting against environmental pollution. (C) 2021 Elsevier B.V. All rights reserved.