LIU Jiaxing;HUA Er;School of Chemistry and Chemical Engineering, North Minzu University;Key Laboratory of Chemical Engineering and Technology;Ningxia Key Laboratory of Solar Chemical Conversion Technology;Factory exhaust gases have caused severe air pollutins,therefore,green absorbents for acid gas treatment are urgently needed.This study focused on a deep eutectic solvent(DES) which comprise glycerol as hydrogen bond donor and octylethylenediamine(Octen) as hydrogen bond acceptor for the absorption of CO_2,SO_2 and H_2S gases.First,DES was prepared by mixing glycerol and Octen at 1:1 molar ratio.Its formation was confirmed by melting point determination.Single and mixed gases type two systems were simulated by molecular dynamics simulations using GROM ACS software.Key parameters,including gas absorption rates,molecular distributions and interaction energies,were calculated and systematically discussed.The results revealed that the DES exhibited gas absorption capacities in the order of SO_2>CO_2>H_2S.In single-gas systems,the absorption rates were100% for SO_2,60.0% for CO_2,and 43.5% for H_2S.In mixed-gas systems,the rates slightly decreased to 100%for SO_2,54.0% for CO_2,and 41.3% for H_2S,demonstrating competitive absorption mechanism.Notably,the DES for gas absorption was complete absorption of SO_2 even in the presence of CO_2 and H_2S,indicating its significantly higher affinity for SO_2 compared to other gases.Meanwhile,Analysis of molecular distribution showed that SO_2 molecules fully dissolved in the DES liquid-phase,while CO_2 and H_2S molecules primarily accumulated at the gas-liquid interface.The DES-SO_2 interaction energy(-2 945 kJ·mol~(-1)) was significantly higher than DESCO_2(-1 261 kJ·mol~(-1)) and DES-H_2S(-742 kJ·mol~(-1)) cases,demonstrating the SO_2 preferential absorption.These findings provide critical insights for developing high-efficiency,echo-friendly gas absorbents and advancing gas separation technology.
2025 06 v.39 [Abstract][OnlineView][Download 2948K]