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Issue 22, 2016
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Structure–property reduced order model for viscosity prediction in single-component CO2-binding organic liquids

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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

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Publication details

The article was received on 09 Aug 2016, accepted on 26 Sep 2016 and first published on 26 Sep 2016


Article type: Paper
DOI: 10.1039/C6GC02203K
Citation: Green Chem., 2016,18, 6004-6011
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    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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