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

David C. Cantu, Deepika Malhotra, Phillip K. Koech, David J. Heldebrant, Feng Zheng, Charles J. Freeman, Roger Rousseau, Vassiliki Alexandra Glezakou

Research output: Contribution to journalArticle

10 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)6004-6011
Number of pages8
JournalGreen Chemistry
Volume18
Issue number22
DOIs
Publication statusPublished - 2016

Fingerprint

viscosity
Viscosity
liquid
Liquids
prediction
Molecular structure
Protons
Bearings (structural)
Charge distribution
Viscosity measurement
Water content
Functional groups
Power generation
Amines
Electrostatics
Screening
power generation
functional group
combustion
water content

ASJC Scopus subject areas

  • Environmental Chemistry
  • Pollution

Cite this

Cantu, D. C., Malhotra, D., Koech, P. K., Heldebrant, D. J., Zheng, F., Freeman, C. J., ... Glezakou, V. A. (2016). Structure-property reduced order model for viscosity prediction in single-component CO2-binding organic liquids. Green Chemistry, 18(22), 6004-6011. https://doi.org/10.1039/c6gc02203k

Structure-property reduced order model for viscosity prediction in single-component CO2-binding organic liquids. / Cantu, David C.; Malhotra, Deepika; Koech, Phillip K.; Heldebrant, David J.; Zheng, Feng; Freeman, Charles J.; Rousseau, Roger; Glezakou, Vassiliki Alexandra.

In: Green Chemistry, Vol. 18, No. 22, 2016, p. 6004-6011.

Research output: Contribution to journalArticle

Cantu, DC, Malhotra, D, Koech, PK, Heldebrant, DJ, Zheng, F, Freeman, CJ, Rousseau, R & Glezakou, VA 2016, 'Structure-property reduced order model for viscosity prediction in single-component CO2-binding organic liquids', Green Chemistry, vol. 18, no. 22, pp. 6004-6011. https://doi.org/10.1039/c6gc02203k
Cantu, David C. ; Malhotra, Deepika ; Koech, Phillip K. ; Heldebrant, David J. ; Zheng, Feng ; Freeman, Charles J. ; Rousseau, Roger ; Glezakou, Vassiliki Alexandra. / Structure-property reduced order model for viscosity prediction in single-component CO2-binding organic liquids. In: Green Chemistry. 2016 ; Vol. 18, No. 22. pp. 6004-6011.
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