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Deep eutectic solvents show great potential as CO2 absorbents, which is highly desirable for the sustainable development of CO2 reduction and prevention of global climate changes. Ab initio molecular dynamics simulations in the isothermal-isobaric ensemble at pressures of 1 MPa and 5 MPa and at the corresponding experimental density are carried out to investigate the CO2 absorption in choline chloride ethylene glycol deep eutectic solvent. Based on the structural analysis, there is a strong anion and hydrogen bond donor effect and a minor
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