High-throughput computational screening coupled with experimental validation for designing low-viscosity deep...

To address the efficient capture of volatile organic compounds such as 1,2-dichloroethane (1,2-DCA), this study proposes a directed design strategy for deep eutectic solvents (DESs) driven by the synergy of quantum chemical calculations and experimental validation. Based on theoretical calculations of solvation free energy and binding energy, systematic screening was conducted on numerous combinations of hydrogen bond acceptors and donors, identifying triphenyl phosphate (TPP) and Diethylene glycol monobutyl ether (DEGBE) as optimal pairings. Experimental validation demonstrated that TPP-DEGBE (1:4) achieved an equilibrium absorption efficiency of 98.69% for 1,2-DCA under ambient temperature and pressure conditions, with efficiencies remaining above 97% after twelve absorption-desorption cycles. Combined molecular dynamics simulations and spectroscopic analysis further confirmed that C-H···π interactions between chlorine atoms of 1,2-DCA and TPP, together with hydrogen bonding between TPP and DEGBE, synergistically constitute the core mechanism enhancing absorption performance. The design strategy established in this study provides a novel approach for the design of efficient solvents for capturing chlorinated volatile organic compounds.