Faculty Directory
Randall Q. Snurr

John G. Searle Professor of Chemical and Biological Engineering

Contact

2145 Sheridan Road
CAT 121
Evanston, IL 60208-3109

847-467-2977Email Randall Snurr

Website

Snurr Research Group

Departments

Chemical and Biological Engineering

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Education

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

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


Research Interests

Our research is focused on developing new nanoporous materials to solve important problems related to energy and sustainability. We have made important contributions in developing materials for hydrogen storage for cleaner vehicles, CO2 capture, energy-efficient adsorption separations, and atmospheric water harvesting. Some of our current work focuses on capture of PFAS and other pollutants from water. In the area of catalysis, we have worked on improved solid acid catalysts, selective oxidation, and destruction of chemical warfare agents by hydrolysis. The primary tools in our research are ab initio calculations (especially density functional theory); molecular simulations, including Monte Carlo and molecular dynamics; multiscale modeling; and machine learning. Our group has developed open-source software and publicly available databases used by research groups around the world.

Much of our work focuses on metal-organic framework (MOF) materials, which are synthesized in a building block approach from metal "nodes" and organic "linker" molecules. An exciting feature of MOFs is their modular chemistry, which means that, by judicious choice of building blocks, their properties can be exquisitely tuned for desired applications. The vast space of materials has created exciting opportunities for many applications of MOFs, but it has also created a challenge: how do we rapidly identify the most promising materials among the millions of possibilities for a particular application? Because experimental trial-and-error is slow and expensive, we have developed an array of computational tools to solve this important over-arching problem. For example, we have developed methods to generate thousands of MOFs on the computer and to evaluate their properties in a high-throughput manner. In one of our earliest demonstrations of this approach, we generated over 100,000 MOFs on the computer and screened them computationally to find promising materials for storing natural gas on vehicles. One of the top performing materials was synthesized and tested by collaborators, and its performance agreed well with the predictions, validating the computational approach. More recently, we have developed machine learning (ML) methods to further accelerate their computational screening.


Significant Recognition

  • Paul Emmett and Richard Kokes Lecture, Department of Chemical & Biomolecular Engineering, Johns Hopkins University, 2023
  • Fellow of the International Adsorption Society, 2020
  • IChemE Senior Moulton Medal, 2020
  • Corresponding Member of the Saxon Academy of Sciences and Humanities, 2019
  • Ernest W. Thiele Award from the Chicago Local Section of AIChE, 2015
  • Fellow of the American Association for the Advancement of Science, 2012
  • Institute Award for Excellence in Industrial Gases Technology, American Institute of Chemical Engineers, 2011
  • Faculty Honor Roll of the Associated Student Government, Northwestern University, 2010
  • Leibniz Visiting Professorship, University of Leipzig 2009
  • NSF CAREER Award, 1998
  • Alexander von Humboldt Research Fellowship, 1994-1995 and 2017

Significant Professional Service

  • Program Chair (1996-97), President (1997-98) and Director (2002-03), Catalysis Club of Chicago
  • Conference organizer, 1997 Midwest Thermodynamics and Statistical Mechanics Conference, 1997
  • Vice Chair, Chair, and Past Chair, AIChE Computational Molecular Science and Engineering Forum (CoMSEF) (2004 - 2010)
  • Senior Editor: Journal of Physical Chemistry, 2008 – 2013
  • International Adsorption Society, Board of Directors, 2013 – 2019
  • Conference Chair, FOMMS 2015: Foundations of Molecular Modeling and Simulation, July 2015
  • University of Pennsylvania Department of Chemical & Biomolecular Engineering, External Advisory Board, 2023 – present
  • EARTH, Environmentally Applied Refrigerant Technology Hub, NSF Engineering Research Center, Scientific Advisory Board, 2024 – present
  • Conference Chair, Diffusion Fundamentals XI, Evanston, IL, 2025

Selected Publications

  • Reischauer, Susanne; Smoljan, Courtney S.; Rabeah, Jabor; Xie, Haomiao; Formalik, Filip; Chen, Zhihengyu; Vornholt, Simon M.; Sha, Fanrui; Chapman, Karena W.; Snurr, Randall Q.; Notestein, Justin M.; Farha, Omar K., A Titanium-Based Metal-Organic Framework For Tandem Metallaphotocatalysis, ACS Applied Materials and Interfaces (2024).
  • Son, Florencia A.; Shi, Kaihang; Snurr, Randall Q.; Farha, Omar K., Measuring Mass Transfer of n-Hexane and 2-Chloroethyl Ethyl Sulfide in Sorbent/Polymer Fiber Composites Using a Volumetric Adsorption Apparatus, ACS Applied Materials and Interfaces (2024).
  • Formalik, Filip; Chen, Haoyuan; Snurr, Randall Q., Avoiding pitfalls in molecular simulation of vapor sorption, Journal of Chemical Physics (2024).
  • Smoljan, Courtney S.; Sha, Fanrui; Campitelli, Patrizio; Xie, Haomiao; Eddaoudi, Manel A.; Mian, Mohammad Rasel; Di Nicola, Corrado; Kirlikovali, Kent O.; Snurr, Randall Q.; Farha, Omar K., Constraining Flexibility in the MIL-88 Topology through Integration of 3-Dimensional Linkers, Crystal Growth and Design (2024).
  • Khoshooei, Milad Ahmadi; Wang, Xijun; Vitale, Gerardo; Formalik, Filip; Kirlikovali, Kent O.; Snurr, Randall Q.; Pereira-Almao, Pedro; Farha, Omar K., An active, stable cubic molybdenum carbide catalyst for the high-temperature reverse water-gas shift reaction, Science (2024).
  • Liu, Kunhuan; Chen, Zhijie; Islamoglu, Timur; Lee, Seung Joon; Chen, Haoyuan; Yildirim, Taner; Farha, Omar K.; Snurr, Randall Q., Exploring the Chemical Space of Metal-Organic Frameworks with rht Topology for High Capacity Hydrogen Storage, Journal of Physical Chemistry C (2024).
  • Pham, Thang D.; Sengupta, Debabrata; Farha, Omar K.; Snurr, Randall Q., Investigation of Anionic Metal-Organic Frameworks with Extra-Framework Cations for Room Temperature Hydrogen Storage, Chemistry of Materials (2024).
  • Goncalves, Rebecca B.; Collados, Carlos Cuadrado; Malliakas, Christos D.; Wang, Zhiwei; Thommes, Matthias; Snurr, Randall Q.; Hupp, Joseph T., Chemically Reversible CO2 Uptake by Dendrimer-Impregnated Metal-Organic Frameworks, Langmuir (2024).