Gutiérrez Alberto, Atilhan Mert, Aparicio Santiago
Department of Chemistry, University of Burgos , 09001 Burgos, Spain.
Department of Chemical Engineering, Texas A&M University at Qatar , Doha, Qatar.
J Phys Chem B. 2018 Feb 15;122(6):1948-1957. doi: 10.1021/acs.jpcb.7b10276. Epub 2018 Feb 6.
The properties of diglyme + CO systems were analyzed through density functional theory and molecular dynamics methods with the objective of inferring the microscopic properties of CO capture by glyme-based solvents and the effect of ether group regarding solvents affinity toward CO. Calculations of diglyme + CO molecular clusters using density functional theory allowed accurate quantification and characterization of short-range intermolecular forces between these molecules, whereas the molecular dynamics simulation of diglyme + CO liquid mixtures, for different CO contents, were the means to infer the properties and dynamics of bulk liquid phases upon CO absorption. Likewise, liquid diglyme + CO gas interfaces were also studied using molecular dynamics methods to examine the kinetics of CO capture, adsorption at the gas-liquid interface, and the mechanism of interface crossing, which is of pivotal importance for the design of CO capturing units.
通过密度泛函理论和分子动力学方法分析了二甘醇二甲醚+CO体系的性质，目的是推断基于甘醇二甲醚的溶剂捕获CO的微观性质以及醚基对溶剂与CO亲和力的影响。使用密度泛函理论计算二甘醇二甲醚+CO分子簇，可以准确量化和表征这些分子之间的短程分子间力，而对于不同CO含量的二甘醇二甲醚+CO液体混合物的分子动力学模拟，则是推断CO吸收后本体液相性质和动力学的手段。同样，还使用分子动力学方法研究了液态二甘醇二甲醚+CO气体界面，以考察CO捕获动力学、在气液界面的吸附以及界面穿越机制，这对于CO捕获装置的设计至关重要。
