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Efficient Implementation of Monte Carlo Algorithms on Graphical Processing Units for Simulation of Adsorption in Porous Materials #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Glad to see our GPU-accelerated Monte Carlo software, "gRASPA", finally came out JCIM & JCTC Journals ! Kudos to the leading developer, Zhao Li! This is part of my postdoc work with Randall Snurr, in great collaboration with David Dubbeldam and the outstanding team from Argonne National Lab.

For the first time, we implemented ML potential in the RASPA software family for simulating gas adsorption in MOFs. Currently, the Allegro model by Simon Batzner Boris Kozinsky is implemented. Software and examples are freely available at github.com/snurr-group/gR….

One of #SixPillarsofDecarbonization, the Trienens Institute for Sustainability and Energy Capture Pillar aims to create technologies and processes to remove carbon dioxide from industrial emissions and the air. Learn more: trienens-institute.northwestern.edu/news-events/ne…

In this new paper in ACS Catalysis, Xijun Wang tackles some of the challenges in modeling supported amorphous metal oxide nanoclusters for methane activation. pubs.acs.org/doi/abs/10.102…

Carbon capture on the front page of today's The New York Times nytimes.com/2024/12/22/cli…

After a decade of work, an international team of experts has published the IUPAC Technical Report on Diffusion in Nanoporous Materials, which provides guidelines for measuring and reporting diffusion properties in nanoporous materials. Open access in PAC: degruyter.com/document/doi/1…

Abstract submission is now open for the Diffusion Fundamentals XI Conference "Spreading in Nature, Technology and Society." lnkd.in/ekeVxi-S Please submit your one-page abstract for an oral or poster presentation as a pdf by February 15: bit.ly/40dtkr1

Very happy to have Stefano Brandani as a Keynote Lecturer at Diffusion Fundamentals XI, speaking on "The Ruthven number: An essential quantity in determining diffusion coefficients in nanoporous materials using uptake experiments." Abstracts due Feb 15. diffusionfundamentals11.org

Happy to announce that Dorit Brixius (TU Dresden) will give a Keynote at the Diffusion Fundamentals conference on "The Danger of Diffusion Models in the History of Global Science." Conference is June 30 - July 2. Join us! Abstracts due February 15. diffusionfundamentals11.org

Looking forward to these health-related talks at Diffusion Fundamentals XI this summer: Dirk Brockmann on spatial dynamics and the Covid-19 pandemic and Sabina Hrabetova on diffusion to study the brain’s extracellular space. Abstracts due Feb 15! diffusionfundamentals11.org

I’m happy to share my latest work, out now in Chemical Science! In “Exceeding Flexpectations,” we used a combined exp/comp approach to characterize flexibility in 3D linker MOFs and used these systems to distinguish between 2 key classes of flexibility. pubs.rsc.org/en/content/art…

Abstract deadline for Diffusion Fundamentals XI extended to February 28! Come hear invited talks by Alberto Striolo and Eric Vanden-Eijnden (among others). diffusionfundamentals11.org

Implementation of Genetic Algorithms to Optimize Metal–Organic Frameworks for CO2 Capture dx.doi.org/10.1021/acs.la…

Nice new work from Thang Pham expanding our understanding of genetic algorithms to optimize MOFs for CO2 Capture Langmuir pubs.acs.org/doi/10.1021/ac…

This piece made me feel quite nostalgic.

A long time and a big team to finish this project. I'm happy to finally see it in print. onlinelibrary.wiley.com/doi/10.1002/sm…

Is it Friday yet? Only half way through Spring quarter...