Journal article
Computational Screening of Physical Solvents for CO2 Pre-combustion Capture
W Shi, SP Tiwari, RL Thompson, JT Culp, L Hong, DP Hopkinson, K Smith, K Resnik, JA Steckel, NS Siefert
Journal of Physical Chemistry B | AMER CHEMICAL SOC | Published : 2021
Abstract
A computational scheme was used to screen physical solvents for CO2 pre-combustion capture by integrating the commercial NIST database, an in-house computational database, chem-informatics, and molecular modeling. A commercially available screened hydrophobic solvent, diethyl sebacate, was identified from the screening with favorable physical properties and promising absorption performance. The promising performance to use diethyl sebacate in CO2 pre-combustion capture has also been confirmed from experiments. Water loading in diethyl sebacate is very low, and therefore, water is kept with H2 in the gas stream. The favorable CO2 interaction with diethyl sebacate and the intermediate solvent ..
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Funding Acknowledgements
This project was funded by the United States Department of Energy, National Energy Technology Laboratory, in part, through a site support contract with LRST. Neither the United States Government nor any agency thereof, nor any of their employees, nor the support contractor, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof.