Issue 22, 2016

Structure–property reduced order model for viscosity prediction in single-component CO2-binding organic liquids

Abstract

CO2 capture from power generation with aqueous solvents remains energy intensive due to the high water content of the current technology, or the high viscosity of non-aqueous alternatives. Quantitative reduced models, connecting molecular structure to bulk properties, are key for developing structure–property relationships that enable molecular design. In this work, we describe such a model that quantitatively predicts viscosities of CO2 binding organic liquids (CO2BOLs) based solely on molecular structure and the amount of bound CO2. The functional form of the model correlates the viscosity with the CO2 loading and an electrostatic term describing the charge distribution between the CO2-bearing functional group and the proton-receiving amine. Molecular simulations identify the proton shuttle between these groups within the same molecule to be the critical indicator of low viscosity. The model, developed to allow for quick screening of solvent libraries, paves the way towards the rational design of low viscosity water-lean solvent systems for post-combustion CO2 capture. Following these theoretical recommendations, synthetic efforts of promising candidates and viscosity measurement provide experimental validation and verification.

Graphical abstract: Structure–property reduced order model for viscosity prediction in single-component CO2-binding organic liquids

Supplementary files

Article information

Article type
Paper
Submitted
09 Aug 2016
Accepted
26 Sep 2016
First published
26 Sep 2016

Green Chem., 2016,18, 6004-6011

Structure–property reduced order model for viscosity prediction in single-component CO2-binding organic liquids

D. C. Cantu, D. Malhotra, P. K. Koech, D. J. Heldebrant, F. (. Zheng, C. J. Freeman, R. Rousseau and V. Glezakou, Green Chem., 2016, 18, 6004 DOI: 10.1039/C6GC02203K

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