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

Area of Science:

• Materials Science
• Chemical Engineering
• Computational Chemistry

Background:

• Efficient capture of volatile organic compounds (VOCs) like 1,2-dichloroethane (1,2-DCA) is crucial for environmental protection.
• Current methods for VOC capture often face challenges in efficiency, stability, and cost-effectiveness.

Purpose of the Study:

• To develop a directed design strategy for novel deep eutectic solvents (DESs) for efficient 1,2-DCA capture.
• To identify optimal DES components through a combination of computational and experimental approaches.

Main Methods:

• Utilized quantum chemical calculations (solvation free energy, binding energy) for systematic screening of DES components.
• Conducted experimental validation of candidate DESs, including absorption efficiency and cycling stability tests.
• Employed molecular dynamics simulations and spectroscopic analysis to elucidate the absorption mechanism.

Main Results:

• Identified triphenyl phosphate (TPP) and Diethylene glycol monobutyl ether (DEGBE) as optimal DES components.
• Achieved a 98.69% equilibrium absorption efficiency for 1,2-DCA using TPP-DEGBE (1:4) at ambient conditions.
• Demonstrated high solvent stability with efficiencies above 97% after twelve absorption-desorption cycles.

Conclusions:

• The synergistic combination of C-H···π interactions and hydrogen bonding enhances 1,2-DCA absorption.
• The proposed directed design strategy offers a promising approach for developing efficient solvents for chlorinated VOC capture.