Evaluation of solvent effect on the aminebased CO2 absorbents by theory and experiment
 Citation data:

Theoretical Chemistry Accounts, ISSN: 1432881X, Vol: 134, Issue: 4, Page: 40
 Publication Year:
 2015
article description
The threedimensional reference interaction site model (3DRISM) integral equation is applied to predict the hydration freeenergies and solution enthalpies at infinite dilution for amines and alkanolamines. In particular, the closure equation for 3DRISM is integrated with the bridge functions derived from minimizing the hardsphere freeenergy 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 freeenergies 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 aminebased CO absorbents.