Faculty Directory
Randall Q. Snurr

Chair of Chemical and Biological Engineering

John G. Searle Professor of Chemical and Biological Engineering


2145 Sheridan Road
CAT 121
Evanston, IL 60208-3109

847-467-2977Email Randall Snurr


Snurr Research Group


Chemical and Biological Engineering


Ph.D. Chemical Engineering, University of California, Berkeley, CA

B.S.E. Chemical Engineering (magna cum laude), University of Pennsylvania, Philadelphia, PA

Research Interests

Molecular modeling, adsorption, separations, catalysis, energy and sustainability

Our research focuses on adsorption, diffusion, and catalysis in nanoporous materials. We are interested in novel materials such as metal-organic frameworks (MOFs), as well as traditional materials such as zeolites that are already widely used in industry. Porous materials with well-controlled structures at the nanoscale can be extremely useful because of their ability to recognize and discriminate between adsorbed molecules. This leads to applications of nanoporous materials in adsorption separations, catalysis, membrane processes, sensing, and energy storage. Most of the projects in our group are aimed at solving problems related to energy and sustainability. Examples include development of materials to store hydrogen for fuel cell vehicles, development of materials for capturing carbon dioxide from power plant flue gas (carbon capture and sequestration), development of energy-efficient separations, development of highly selective catalysts for green chemistry processes, and harvesting water from air.

To address these problems, we use powerful molecular modeling and machine learning techniques. Our goal is to develop a better understanding of surface interactions and dynamics in nanoporous materials and to exploit this molecular-level information to develop new, highly-selective processes in adsorption separations, catalysis, and energy storage. Another goal of our research is to develop new simulation methods that can handle an ever-broader range of time and length scales to address important problems that cannot be simulated with current techniques. We also collaborate closely with experimental research groups.

Selected Publications

  • Sun, Yangzesheng; DeJaco, Robert F.; Li, Zhao; Tang, Dai; Glante, Stephan; Sholl, David S.; Colina, Coray M.; Snurr, Randall Q.; Thommes, Matthias; Hartmann, Martin; Ilja Siepmann, J., Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning, Science Advances 7(30).
  • Li, Zhao; Bucior, Benjamin J.; Chen, Haoyuan; Haranczyk, Maciej; Siepmann, J. Ilja; Snurr, Randall Q., Machine learning using host/guest energy histograms to predict adsorption in metal-organic frameworks, Journal of Chemical Physics 155(1).
  • Gopalan, Arun; Snurr, Randall Q., Molecular Siting of C1-C6 n-Alkanes in ZIF-4, Journal of Physical Chemistry C 125(29):16256-16267.
  • Mian, Mohammad Rasel; Chen, Haoyuan; Cao, Ran; Kirlikovali, Kent O.; Snurr, Randall Q.; Islamoglu, Timur; Farha, Omar K., Insights into Catalytic Hydrolysis of Organophosphonates at M-OH Sites of Azolate-Based Metal Organic Frameworks, Journal of the American Chemical Society 143(26):9893-9900.
  • Bukowski, Brandon C.; Keil, Frerich J.; Ravikovitch, Peter I.; Sastre, German; Snurr, Randall Q.; Coppens, Marc Olivier, Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids, Adsorption 27(5):683-760.
  • Chen, Xiao Yang; Chen, Haoyuan; Dordević, Luka; Guo, Qing Hui; Wu, Huang; Wang, Yu; Zhang, Long; Jiao, Yang; Cai, Kang; Chen, Hongliang; Stern, Charlotte L.; Stupp, Samuel I.; Snurr, Randall Q.; Shen, Dengke; Stoddart, J. Fraser, Selective Photodimerization in a Cyclodextrin Metal-Organic Framework, Journal of the American Chemical Society 143(24):9129-9139.
  • Liu, Jian; Chen, Zhijie; Wang, Rui; Alayoglu, Selim; Islamoglu, Timur; Lee, Seung Joon; Sheridan, Thomas R.; Chen, Haoyuan; Snurr, Randall Q.; Farha, Omar K.; Hupp, Joseph T., Zirconium Metal-Organic Frameworks Integrating Chloride Ions for Ammonia Capture and/or Chemical Separation, ACS Applied Materials and Interfaces 13(19):22485-22494.
  • Kancharlapalli, Srinivasu; Gopalan, Arun; Haranczyk, Maciej; Snurr, Randall Q., Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal-Organic Frameworks, Journal of Chemical Theory and Computation 17(5):3052-3064.