caa a22 4500 605488010 CHVBK 20210128100453.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00214-015-1637-3 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1637-3 Evaluation of solvent effect on the amine-based CO2 absorbents by theory and experiment [Elektronische Daten] [Ruilei Zhang, Jian Chen, Jianguo Mi] The three-dimensional reference interaction site model (3D-RISM) integral equation is applied to predict the hydration free-energies and solution enthalpies at infinite dilution for amines and alkanolamines. In particular, the closure equation for 3D-RISM is integrated with the bridge functions derived from minimizing the hard-sphere free-energy functional for different interactions. The density distributions of water molecules around different solute molecules are calculated to intuitively describe the solvent effects. The solution enthalpies and hydration free-energies are then determined by the density distributions. Meanwhile, the solution enthalpies for some alkanolamines with low volatility are measured, and the values at infinite dilution are thereby obtained through extrapolation. It is shown that the theoretical predictions are generally in agreement with the experimental results, suggesting that the current theoretical approach is reasonable to quantitatively evaluate the solvent effect of various amine-based CO2 absorbents. Springer-Verlag Berlin Heidelberg, 2015 3D-RISM nationallicence Bridge functional nationallicence Amines and alkanolamines nationallicence Hydration free-energy nationallicence Solution enthalpy nationallicence Zhang Ruilei State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China aut Chen Jian State Key Laboratory of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, 100084, Beijing, China aut Mi Jianguo State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-10 1432-881X 134:4<1 2015 134 214 https://doi.org/10.1007/s00214-015-1637-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1637-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhang Ruilei State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China aut NATIONALLICENCE 700 1- Chen Jian State Key Laboratory of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, 100084, Beijing, China aut NATIONALLICENCE 700 1- Mi Jianguo State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-10 1432-881X 134:4<1 2015 134 214