research

Adsorption space for microporous polymers with diverse adsorbate species

The work of NMGC researchers in the groups of Coray Colina (University of Florida) and David Sholl (Georgia Tech), which appeared in Nature Publishing Journal Computational Materials, provides an extensive dataset of over 240,000 structural conformations of amorphous polymeric materials, adsorption isotherms that account for polymer flexibility, and binary selectivities of 4,140 polymer-mixture combinations, with almost all of them unavailable from experimental works. They evaluated the effect that systematic chemical modification of polymer units has on adsorption loading and show how simple relationships can be used to estimate adsorptive properties and materials rearrangements in seconds or minutes instead of months or even years of experimental studies. Moreover, their public database will allow the application of artificial intelligent methods to these materials which might provide solutions not possible to be envisioned by humans within the urgent time constrains that the planet demands.

Published in Published in npj Comput. Mater., (2021). DOI: 10.1038/s41524-021-00522-8

Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

The groups of NMGC researchers Randall Snurr (Northwestern University), Laura Gagliardi (University of Chicago), and Alán Aspuru-Guzik (University of Toronto) introduce the Quantum MOF (QMOF) database, a publicly available database of computed quantum-chemical properties for more than 14,000 experimentally synthesized MOFs. In a recent study, the authors demonstrate how machine learning models trained on the QMOF database can be used to rapidly discover MOFs with targeted electronic structure properties, using the prediction of theoretically computed band gaps as a representative example.

Published in Matter, (2021). DOI: 10.1016/j.matt.2021.02.015

Northwestern University Press Release

Inverse design of nanoporous crystalline reticular materials with deep generative models

NMGC researchers Alán Aspuru-Guzik (University of Toronto), Omar K. Farha, and Randall Snurr (both of Northwestern University) propose an automated nanoporous materials discovery platform powered by a supramolecular variational autoencoder for the generative design of reticular materials. They demonstrate the automated design process with a class of metal–organic framework (MOF) structures and the goal of separating carbon dioxide from natural gas or flue gas. The autoencoder has a promising optimization capability when jointly trained with multiple top adsorbent candidates identified for superior gas separation. MOFs discovered here are strongly competitive against some of the best-performing MOFs/zeolites ever reported. Illustration by Ella Marushchenko.

Published in Nat. Mach. Intell., (2021). DOI: 10.1038/s42256-020-00271-1

University of Toronto Press Release

Northwestern University Press Release

Negative cooperativity upon hydrogen bond-stabilized O₂ adsorption in a redox-active metal–organic framework

Metal-organic frameworks (MOF) can mimic biological systems in the way they interact with molecular oxygen. Drawing inspiration from biological O₂ carriers, hydroxo species have been introduced in the Co(OH)₂(BBTA) MOF to stabilize cobalt(III)-superoxo species by hydrogen bonding. Additionally, O₂-binding weakens in this material as a function of loading, a property called negative cooperativity.

Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties

The revM11 functional is an improved version of the range-separated parameterization originally used in the M11 functional to obtain a parametrization. It was found to give - by a considerable margin - the best overall performance obtained by any density functional to date when considering all three types of electronic excitations, and at the same time it gives very good predictions across-the-board for ground-state properties.

Published in J. Phys. Chem. A, (2020). DOI: 10.1021/acs.jpca.8b11499

Selected for Virtual Issue on New Tools and Methods in Physical Chemistry Research, June 4. 2020

Automation of multireference quantum chemistry methods for bond dissociations

Postdoctoral associate WooSeok Jeong, Ph.D., graduate student Sam Stoneburner (Stoneburner, Ph.D., graduated in June 2019 and is an assistant professor at Messiah College in Pennsylvania), and Professor Laura Gagliardi designed a project aimed at popularizing complete-active-space self-consistent field by making it easier to select good active spaces. In collaboration with first-year graduate student Daniel King, undergraduate Andrew Walker, visiting undergraduate Ruye Li from Tsinghua University, and Professor Roland Lindh from Uppsala University, they developed a machine learning protocol that performs an automated selection of active spaces for chemical bond dissociation calculations of main group diatomic molecules.

This work was funded by the NMGC

Published in J. Chem. Theory Comput., (2020) DOI: 10.1021/acs.jctc.9b01297.

Deep Neural Network for Optimizing Sorptive Separation Processes

More energy-efficient separation processes are needed to reduce the energy footprint of the chemical industries, but modeling of complex sorption equilibria is a bottleneck. A deep neural network, called SorbNet, is developed that can predict multi-component adsorption isotherms over a wide range of temperatures and pressures and allows for finding optimal conditions for challenging separations.

Published in Chem. Sci., (2019) DOI: 10.1039/C8SC05340E.

Cerium Metal Organic Framework Proposed for Photocatalysis

Dr. Xin-Ping Wu, a postdoctoral scholar working with Don Truhlar and Laura Gagliardi, has proposed that metal–organic frameworks (MOFs) containing cerium would also be good photocatalysts; with research supported by the Nanoporous Materials Genome Center.

Published in the J. Am. Chem. Soc., (2018) DOI: 10.1021/jacs.8b03613.

Trap Nasty CO₂, Save the World!

For more than a year, NMGC researchers worked to create a game. Master of Filtering lets players design and test brand new Metal Organic Frameworks (MOFs) within an interactive game center.

Published in the Proceedings of the 9th International Conference on Motion in Games Pages 39-48 (2016). DOI: 10.1145/2994258.2994267.

Finding Ideal Materials for Carbon Capture

Researchers at Northwestern University have discovered a way to rapidly identify top candidates for carbon capture — using just 1 percent of the computational effort that was previously required.

Published in Science Advances 14 Oct 2016:Vol. 2, no. 10, e1600909.

Critical Factors Driving the High Volumetric Uptake of Methane in Cu₃(btc)₂

Researchers at University of California Berkeley and NIST have determined the underlying mechanistic reasons for the high methane volumetric uptake observed in the Cu₃(btc)₂ metal organic framework. This joint experimental and computational study highlights the importance of combining these techniques.

Published in J. Am. Chem. Soc. 137, 10816–10825 (2015).

Transformation of Ethane to Ethanol

A collaborative work between the University of Minnesota-Twin Cities and the University of California, Berkeley, details the mechanism of oxidation of ethane to ethanol at iron(IV)–oxo sites in magnesium-diluted Fe₂(dobdc).

Published in J. Am. Chem. Soc. 137, 5770–5781 (2015).

New Material May Aid in Destruction of Chemical Weapons

A team of researchers from Northwestern University and the University of Minnesota have made a significant breakthrough with a new material that is robust and effective at destroying toxic nerve agents.

Published in Nature Materials 14, 512–516 (2015).

New Adsorbents May Mitigate Carbon Dioxide in the Atmosphere

Researchers at the University of Minnesota and University of California, Berkeley, make breakthrough discovery into cost-effective and efficient ways to remove carbon dioxide from the atmosphere.

Published in Nature (2015).

Researchers Identify Materials to Improve Biofuel and Petroleum Processing

A team of researchers led by the University of Minnesota and Rice University has identified potential materials that could improve the production of ethanol and petroleum products.

Published in Nature Communications 6, 5912 (2015).

Oxidation of Ethane to Ethanol in a Metal Organic Framework

Newly published research from the collaborative work by the University of California, Berkeley, and the University of Minnesota focuses on the oxidation of ethane to ethanol in a metal-organic framework—a step toward greater energy efficiency.

Published in Nature Chemistry 6, 590–595 (2014).