281512 Large Screening of 1 Million Triazolium-Based Ionic Liquids for CO2 Capture

Tuesday, October 30, 2012
Hall B (Convention Center )
Fangyong Yan, Lawrence Berkeley National Laboratory, Berkeley , CA

Large screening of 1 million triazolium-based ionic liquids for CO2 capture

Fangyong Yan1,2**, Maciej Haranczyk2**, Hunaid Nulwala3,4**, Jihan Kim1,2,  Kuldeep Jariwala2, Michael Lartey3, Berend Smit1,2*, David Luebke3*

1 Department of Chemical and Biomolecular Engineering, UC Berkeley, Berkeley, CA

2 Lawrence Berkeley National Laboratory, Berkeley, CA

3National Energy Technology Laboratory, Pittsburgh, PA

4 Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA. 

** contribute equally to the work

*  To whom correspondence should be addressed

Ionic liquids are organic salts existing as liquids near room temperature due to their asymmetric shape which prohibits close interaction between cations and anions. Recently, ionic liquids have attracted quite a bit of attention due to their excellent CO2 solubility1 and low vapor pressure2.  The sheer number of possible ionic liquids, 1014 accessible structures3, presents both an opportunity and a challenge. The task of down selecting to the best ionic liquid is daunting and experimentally impossible to perform.

To identify the best candidate for CO2 capture application we have employed a combinatorial screening methodology to examine one million 1,2,3-triazolium cations paired with the TF2N anion. The main purpose of this study is to understand the effect of the side groups on the overall properties of these ionic liquids. In our study, we have focused on effects of aliphatic chains attached to the triazolium ring and employed combinatorial approach to generate over 1 million cations and corresponding ionic liquids. We have then sampled the resulting chemical space using diversity selection based on geometrical parameters4. Further, we have employed density calculations to investigate trends and structure-property relationships in these materials. We have found interesting trends in self-diffusivity, solubility, and selectivity which can be used to screen our entire library of ILs.  We will be synthesizing these ionic liquids using Cu(I) catalyzed click chemistry, and they are currently being evaluated. Our aim is to develop a rational design methodology and apply it to across all families of ionic liquids.


  1. Cesar Cadena, Jennifer L. Anthony, Jindal K. Shah, Timothy I. Morrow, Joan F. Brennecke, and Edward J. Maginn, J. Am. Chem. Soc., 2004, 126, pp 5300–5308.
  2. Lynnette A. Blanchard, Dan Hancu, Eric J. Beckman, and Joan F. Brennecke, Nature, 1999, 399, pp 28-29.
  3. Alexandre Varnek, Natalia Kireeva, Igor V. Tetko, Igor I. Baskin, Vitaly P. Solov'ev, J. Chem. Inf. Model., 2007, 47, pp 1111–1122.
  4. Maciej Haranczyk and Maciej Gutowski, J. Comput Aided Mol Des., 2010, 24, pp 627–638.
  5. Hunaid B. Nulwala ,  Chau N. Tang ,  Brian W. Kail ,  Krishnan Damodaran ,  Palwinder Kaur ,  Shan Wickramanayake , Wei Shi and David R. Luebke, Green Chem., 2011, 13, pp 3345-3349.

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