About

Randall Q. Snurr is the John G. Searle Professor of Chemical and Biological Engineering at Northwestern University. His research is focused on developing new nanoporous materials to address critical issues related to energy and sustainability. He has made significant contributions in the development of materials for hydrogen storage for cleaner vehicles, CO2 capture, energy-efficient adsorption separations, and atmospheric water harvesting. His work also includes research on capturing pollutants such as PFAS from water and advancing catalysis through improved solid acid catalysts, selective oxidation, and the destruction of chemical warfare agents by hydrolysis. Snurr's primary tools in research include ab initio calculations, molecular simulations, multiscale modeling, and machine learning. His group has developed open-source software and publicly available databases used globally. Much of his work centers on metal-organic framework (MOF) materials, which are synthesized from metal nodes and organic linkers, allowing for modular chemistry and property tuning. He has pioneered computational methods to rapidly identify promising MOF materials among millions of possibilities, including generating and screening thousands of MOFs computationally. His approach has been validated through experimental synthesis and testing, demonstrating the effectiveness of computational screening in materials discovery. Snurr has received numerous recognitions, including fellowships, awards, and leadership roles in professional societies, reflecting his influential contributions to the field of chemical engineering and materials science.

Research topics

• Computer Science
• Materials science
• Nanotechnology
• Artificial Intelligence
• Physics
• Chemistry
• Thermodynamics
• Organic chemistry
• Physical chemistry
• Machine Learning
• Engineering physics
• Engineering
• Inorganic chemistry
• Systems engineering

Selected publications

• Torsional Flexibility Tuning of Hexa-Carboxylate Ligands to Unlock Distinct Topological Access to Zirconium Metal–Organic Frameworks

  Journal of the American Chemical Society · 2026-01-10 · 3 citations

  article

  Zirconium-based metal–organic frameworks (Zr-MOFs) exhibit remarkable structural diversity and functionality. However, uncovering new topological types within this family remains a considerable challenge today. Herein, we report two new hexa-topic ligands designed through the introduction of torsional flexibility, which enable the construction of two Zr-MOFs featuring rare network topologies. The (4,4′,4″,4‴,4‴′,4‴′′-((2-carboxybenzene-1,3,5-triyl)tris(9H-carbazole-9,3,6-triyl))hexabenzoic acid ligand (BTCH)) was obtained by replacing the rigid triptycene core in the H6PET-1 ligand (4,4′,4″,4‴,4‴′,4‴′′-(9,10-dihydro-9,10-[1,2]benzenoanthracene-2,3,6,7,14,15-hexayl)hexabenzoic acid) with a benzene-tricarbazole unit. Owing to its torsionally flexible core that allows rotational freedom to the arms, this ligand directs the construction of NU-2620 (NU represents Northwestern University), a Zr-MOF with 8-connected Zr6 clusters and the rare nuh topology. Further flexibilization of the carbazole units to benzene rings yielded the even more torsionally flexible 5′,5‴-bis(4-carboxyphenyl)-5″-(4,4″-dicarboxy-[1,1′:3′,1″-terphenyl]-5′-yl)-[1,1′:3′,1″:3″,1‴:3‴,1‴′-quinquephenyl]-4,4‴′-dicarboxylic acid ligand (CCTT), which forms NU-2630 featuring 6-connected clusters and the pcu topology. Both frameworks exhibit good chemical stability, prompting evaluation of their performance in CO2 photoreduction catalysis. Under low-concentration CO2 conditions, NU-2620 displays markedly higher catalytic activity than its benzene-based analogue, NU-2630, thanks to the abundance of photoactive carbazole units within its structure. These results demonstrate that introducing torsional flexibility in high-connected linkers can unlock access to new topologies and accelerates the reticular expansion of Zr-MOFs.

  PublisherDOI

• Machine Learning Interatomic Potentials for Modeling Framework Flexibility and Water Uptake in NbOFFIVE-1-Ni Metal-Organic Framework

  ChemRxiv · 2025-12-16

  articleOpen accessSenior author

  Metal-organic frameworks (MOFs), with their distinctive porous structures and tunable chemical properties, have shown immense promise in the separation and storage of gases. Currently, the accurate simulation of their adsorptive properties remains challenging, especially for systems where the molecules fit very tightly in the pores. Traditional simulation methods often approximate the frameworks as rigid and do not account for the framework flexibility seen in materials such as NbOFFIVE-1-Ni. First principles molecular dynamics (FPMD) simulations offer the desired accuracy in modeling this flexibility but are limited by their extensive computational demands, rendering them impractical for long simulations. Conversely, classical force field-based simulations offer computational efficiency but lack the necessary accuracy. To break this accuracy-efficiency trade-off, we have developed machine-learning interatomic potentials (MLIPs) trained on energies and forces from FPMD to model the framework flexibility of NbOFFIVE-1-Ni in the presence of water over nanosecond timescales. Furthermore, by integrating MLIP-driven MD (MLIP-MD) with grand canonical Monte Carlo (GCMC) simulations, we further incorporated framework flexibility into adsorption predictions, yielding water adsorption isotherms that better align with experimental data compared to conventional GCMC simulations. These advances offer new opportunities for the design and optimization of MOFs in gas storage and separation applications.

  PublisherDOI

• Side-Arm Sterics Direct Conformation, Topology, and Function in Zirconium Metal–Organic Frameworks

  ChemRxiv · 2025-11-26

  article

  The conformational variability of organic linkers holds significant potential for expanding the structural and topological diversity of metal–organic frameworks (MOFs). Traditional design strategies typically rely on steric tuning of the central linker core using small substituents, such as methyl groups. In this study, we depart from that paradigm by introducing steric control through modular side-arm functionali-zation. Six amide or cyano groups are employed as unconventional steric units to induce isolable con-formational variability. This design enables the linker to flex and twist, guiding the formation of two isostructural Zr-MOFs, AM-Zr-1 and CN-Zr-1, both adopting previously unreported underlying net 6,8-c nuh1 and 3,8-c nuh2 with highly distorted, topologically complex porous architecture. Despite their iden-tical connectivity, AM-Zr-1 generates a geometrically unique amide pocket that enhances CO2 binding and affords higher CO2/N2 and CO2/CH4 selectivity, whereas the less bulky cyano substituents confer a more extended conformation to CN-Zr-1, resulting in higher surface area and H2 uptake. These findings highlight steric side-arm functionalization as a simple yet versatile strategy for tuning Zr-MOF topology and function.

  PublisherDOI

• Exploring the potential landscape of chemical engineering science

  Nature Chemical Engineering · 2025-01-28 · 1 citations

  article
  PublisherDOI

• Sculpting the Pores of a Metal–Organic Framework using Encapsulated Polyoxometalates for Enhanced Xe/Kr Separation

  ChemRxiv · 2025-04-01

  preprintOpen access

  Postsynthetic modification (PSM) of metal–organic frameworks (MOFs) is an attractive approach for enhancing the functionality and boosting the performance of these nanoporous materials. The few prior studies exploiting PSM for enhanced Xe/Kr separation have relied on elaboration of either the metal nodes or the organic linkers of candidate MOFs. Herein, we introduce an alternative approach, sculpting the pores of a zirconium-based MOF, NU-903, with a size-matching Keggin polyoxometalate (POM). The computationally optimized structure of POM@NU-903 showed that the original 3-dimensional pore was sculpted to a 2-dimensional network-like pore. Although the pore volume decreased by 20%, Xe and Kr uptake capacities were nearly doubled at 298 K and 1 bar, with significantly boosted selectivity and heat of adsorption. Given the agreement between computational and experimental results and the great variety of MOFs and POMs, we envision a sizable library of pore-sculpted MOFs for demonstration and optimization of desired chemical separations.

  PublisherOA PDFDOI

• Understanding Pore Filling Processes and Adsorption/Desorption Hysteresis in Nanoporous Metal–Organic Frameworks: Insights from Grand Canonical Monte Carlo Simulations and Free Energy Calculations

  Langmuir · 2025-06-16 · 5 citations

  articleSenior authorCorresponding

  Grand canonical Monte Carlo (GCMC) simulations were used to investigate pore filling and hysteresis in nanoporous metal–organic frameworks (MOFs). Adsorption and desorption isotherms were calculated for argon at 87 K in 1866 MOFs from the CoRE MOF database and for short n-alkanes in selected MOFs, keeping the adsorbent structure rigid. Analysis of the molecular configurations showed two different mechanisms and origins of hysteresis: one involving a transition of the adsorbate arrangement in the pores similar to a gas-to-liquid transition associated with a large change in the loading and one more similar to a liquid-to-solid transition associated with a relatively small change in the loading. Our GCMC simulations in MOFs with diverse pore topologies indicate exceptions to an empirical relationship for the minimum diameter of a cylindrical pore required for hysteresis as a function of the adsorbate diameter and reduced temperature. The simulations reveal some structures where isotherms exhibit two steps in the adsorption branch and only one step in the desorption branch. Hysteresis loops with different numbers of adsorption and desorption steps are not common. To better understand why hysteresis is observed in the GCMC simulations, the concept of the transition probability for observing a step in the adsorption isotherm at a given pressure in a GCMC simulation is introduced. We used two different methods to calculate the transition probabilities and found that these yielded comparable results. The transition probability provides a measure of the length of GCMC simulations to yield reliable results.

  PublisherDOI

• The RASPA2024 workshop in Delft, The Netherlands

  Molecular Physics · 2025-09-20 · 1 citations

  articleOpen access

  In the days prior to the Thermodynamics2024 conference in Delft (The Netherlands), the annual RASPA workshop/school took place at Delft University of Technology with 55 participants (both industry and academics) from all over the world. RASPA is a popular open-source molecular simulation software package for studying adsorption and diffusion in fluids and nanoporous materials, and it is especially popular in the metal-organic frameworks and zeolite communities. The main contributors to RASPA (and organisers of the RASPA workshop/school in Delft) are David Dubbeldam, Sofia Calero, Randall Q. Snurr, and Thijs J.H. Vlugt. In this short paper, we briefly explain the history of RASPA and the RASPA workshops, as well as our strategy to teach the workshop participants how to use RASPA for their specific research projects.

  PublisherOA PDFDOI

• Hydrolytically Stable Phosphonate‐Based Metal–Organic Frameworks for Harvesting Water from Low Humidity Air

  Small · 2025-04-18 · 9 citations

  articleOpen accessCorresponding

  Abstract Harvesting water from air offers a promising solution to the global water crisis. However, existing sorbents often struggle in arid climates due to limitations such as low sorption capacities, hydrolytic instability, slow mass transport, high desorption enthalpy, and costly operation. Phosphonate‐based metal–organic frameworks (MOFs), known for their exceptional water stability, have not been extensively explored for water harvesting. This study systematically investigates the performance of STA‐12 (M═Co, Ni, Mg) and STA‐16 (M═Co, Ni), a series of stable phosphonate‐based MOFs, as water sorbents. STA‐12 MOFs demonstrate remarkable adsorption at ultra‐low humidity (<10%), while STA‐16(Co) exhibits a high water uptake capacity of 0.54 g g −1 at 10–50% relative humidity (RH) and 0.72 g g −1 at 34% RH. Molecular simulations and solid‐state NMR identified liquid‐like water, critical for harvesting applications, as the key contributor to the superior sorption performance of STA‐16(Co). Scalable aqueous synthesis methods are developed, producing tens of grams of MOFs per batch without high‐pressure equipment. A prototype device incorporating STA‐12(Ni) demonstrated the feasibility of these materials for real‐world water harvesting, showcasing their potential to address water scarcity in arid regions.

  PublisherOA PDFDOI

• Investigating the Effects of Framework Flexibility on Water Adsorption in the Metal–Organic Framework NbOFFIVE-1-Ni via Molecular Modeling

  Diffusion fundamentals. · 2025-11-03

  articleOpen accessSenior author

  Many metal-organic frameworks (MOFs) exhibit complex structural flexibility, including breathing, swelling, and linker rotation.Understanding how these dynamic behaviors influence guest adsorption is crucial for designing MOFs for practical applications.In this study, 1 we employed a multiscale computational approach to gain molecular-level insight into the effect of flexibility on water adsorption in the MOF, NbOFFIVE-1-Ni.This material has narrow pores and good hydrothermal stability, which makes it attractive for CO2 capture.We utilized density functional theory (DFT) calculations and grand canonical Monte Carlo (GCMC) simulations to study the impact of NbOFFIVE-1-Ni structural flexibility on its water adsorption at different humidity conditions.To mimic possible changes in the MOF structure during water adsorption, we generated 14 derivatives of NbOFFIVE-1-Ni by performing DFT optimization of the structure at different water loadings and by rotating the pyrazine linkers in the framework.Studying the water adsorption in different configurations of NbOFFIVE-1-Ni demonstrated that DFT optimization in the presence of adsorbed water molecules and rotating the linkers are useful strategies to mimic its structural flexibility.Our results illustrate the significance of taking structural flexibility into account when designing MOFs for water adsorption and other relevant applications.

  PublisherOA PDFDOI

• Adjusting the Criteria for Hydrogen Evolution by Single-Atom Catalysts

  Journal of the American Chemical Society · 2025-08-28 · 4 citations

  articleOpen access

  Downsizing noble metal catalysts is essential for improving atomic efficiency in sustainable energy applications. Typically, strategies focus on anchoring atomically scaled catalysts onto heteroatom-rich substrates, but these interactions can unintentionally alter the electronic structure of the catalyst, complicating the hydrogen evolution reaction (HER) mechanism. This study focuses on elucidating the interfacial mechanism of HER using structurally well-defined platinum single-atom (Pt SA) electrocatalysts. Unlike chemically reduced SAs, electrochemically deposited Pt SA catalysts do not rely on strong support interactions. As a result, these isolated Pt atoms can potentially achieve the theoretical maximum hydrogen production efficiency. This work introduces electrocatalysts composed solely of true SA sites, clarifying previous ambiguities surrounding the concept of SA electrocatalysis.

  PublisherOA PDFDOI

Recent grants

• Collaborative Research: DMREF: GOALI: Discovering Materials for CO2 Capture in the Presence of Water via Integrated Experiment, Modeling, and Theory

  NSF · $1.4M · 2021–2025

• DMREF: Simulation-Driven Design of Highly Efficient MOF/Nanoparticle Hybrid Catalyst Materials

  NSF · $1.2M · 2013–2017

• NIRT: Design of Nanoporous Materials for Enantioselective Single-Site Catalysis and Separations

  NSF · $1.0M · 2005–2010

• GOALI: Molecular Engineering of Mass Transport in Nanoporous Materials

  NSF · $255k · 2003–2007

• SusChem: High-throughput Computational Discovery of New Nanoporous Materials for Energy Storage

  NSF · $273k · 2013–2017

Frequent coauthors

• Omar K. Farha

  Northwestern University

  210 shared

• Joseph T. Hupp

  144 shared

• Krista S. Walton

  Georgia Institute of Technology

  69 shared

• Timur İslamoğlu

  Northwestern University

  69 shared

• David Dubbeldam

  University of Amsterdam

  69 shared

• Omar M. Yaghi

  King Abdulaziz City for Science and Technology

  61 shared

• Andrew Rosen

  58 shared

• Haoyuan Chen

  Nanjing Tech University

  57 shared

Awards & honors

• Paul Emmett and Richard Kokes Lecture, Department of Chemica…
• Fellow of the International Adsorption Society, 2020
• IChemE Senior Moulton Medal, 2020
• Corresponding Member of the Saxon Academy of Sciences and Hu…
• Ernest W. Thiele Award from the Chicago Local Section of AIC…