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Title: Integrated Solvent Design for CO 2 Capture and Viscosity Tuning

We present novel design strategies for reduced viscosity single-component, water-lean CO 2 capture organic solvent systems. Through molecular simulation, we identify the main molecular-level descriptor that influences bulk solvent viscosity. Upon loading, a zwitterionic structure forms with a small activation energy of ca 16 kJ/mol and a small stabilization of ca 6 kJ/mol. Viscosity increases exponentially with CO 2 loading due to hydrogen-bonding between neighboring Zwitterions. We find that molecular structures that promote internal hydrogen bonding (within the same molecule) and suppress interactions with neighboring molecules have low viscosities. In addition, tuning the acid/base properties leads to a shift of the equilibrium toward a non-charged (acid) form that further reduces the viscosity. Here, based on the above structural criteria, a reduced order model is also presented that allows for the quick screening of large compound libraries and down selection of promising candidates for synthesis and testing.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [2] ;  [1] ;  [1] ;  [1]
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. (Feng) [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
Report Number(s):
PNNL-SA-121494
Journal ID: ISSN 1876-6102; AA6510000
Grant/Contract Number:
AC05-76RL01830
Type:
Accepted Manuscript
Journal Name:
Energy Procedia
Additional Journal Information:
Journal Volume: 114; Journal Issue: C; Journal ID: ISSN 1876-6102
Publisher:
Elsevier
Research Org:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
15 GEOTHERMAL ENERGY; 54 ENVIRONMENTAL SCIENCES; CO2 capture solvents; viscosity; reduced model
OSTI Identifier:
1398166

Cantu, David C., Malhotra, Deepika, Koech, Phillip K., Heldebrant, David J., Zheng, Richard, Freeman, Charles J., Rousseau, Roger, and Glezakou, Vassiliki -Alexandra. Integrated Solvent Design for CO2 Capture and Viscosity Tuning. United States: N. p., Web. doi:10.1016/j.egypro.2017.03.1215.
Cantu, David C., Malhotra, Deepika, Koech, Phillip K., Heldebrant, David J., Zheng, Richard, Freeman, Charles J., Rousseau, Roger, & Glezakou, Vassiliki -Alexandra. Integrated Solvent Design for CO2 Capture and Viscosity Tuning. United States. doi:10.1016/j.egypro.2017.03.1215.
Cantu, David C., Malhotra, Deepika, Koech, Phillip K., Heldebrant, David J., Zheng, Richard, Freeman, Charles J., Rousseau, Roger, and Glezakou, Vassiliki -Alexandra. 2017. "Integrated Solvent Design for CO2 Capture and Viscosity Tuning". United States. doi:10.1016/j.egypro.2017.03.1215. https://www.osti.gov/servlets/purl/1398166.
@article{osti_1398166,
title = {Integrated Solvent Design for CO2 Capture and Viscosity Tuning},
author = {Cantu, David C. and Malhotra, Deepika and Koech, Phillip K. and Heldebrant, David J. and Zheng, Richard and Freeman, Charles J. and Rousseau, Roger and Glezakou, Vassiliki -Alexandra},
abstractNote = {We present novel design strategies for reduced viscosity single-component, water-lean CO2 capture organic solvent systems. Through molecular simulation, we identify the main molecular-level descriptor that influences bulk solvent viscosity. Upon loading, a zwitterionic structure forms with a small activation energy of ca 16 kJ/mol and a small stabilization of ca 6 kJ/mol. Viscosity increases exponentially with CO2 loading due to hydrogen-bonding between neighboring Zwitterions. We find that molecular structures that promote internal hydrogen bonding (within the same molecule) and suppress interactions with neighboring molecules have low viscosities. In addition, tuning the acid/base properties leads to a shift of the equilibrium toward a non-charged (acid) form that further reduces the viscosity. Here, based on the above structural criteria, a reduced order model is also presented that allows for the quick screening of large compound libraries and down selection of promising candidates for synthesis and testing.},
doi = {10.1016/j.egypro.2017.03.1215},
journal = {Energy Procedia},
number = C,
volume = 114,
place = {United States},
year = {2017},
month = {8}
}