Amine Dynamics in Diamine-Appended Metal–Organic Frameworks

— Berend Smit

J. Xu, Y. M. Liu, A. S. Lipton, J. Ye, G. L. Hoatson, P. J. Milner, T. M. McDonald, R. L. Siegelman, A. C. Forse, B. Smit, J. R. Long, and J. A. Reimer, Amine Dynamics in Diamine-Appended Mg2(dobpdc) Metal–Organic Frameworks J Phys Chem Lett  (2019) doi: 10.1021/acs.jpclett.9b02883 Abstract Variable-temperature 15N solid-state NMR spectroscopy is (...)

Building a Consistent and Reproducible Database for COFs

— Berend Smit

D. Ongari, A. V. Yakutovich, L. Talirz, and B. Smit, Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks ACS Cent Sci  (2019) doi: 10.1021/acscentsci.9b00619 Abstract: We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue (...)

Simulating Enhanced Methane Deliverable Capacity in Intrinsically Flexible MOFs

— Berend Smit

M. Witman, B. Wright, and B. Smit, Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs J Phys Chem Lett, 5929 (2019) doi: 10.1021/acs.jpclett.9b02449 Abstract A novel computational procedure, based on the principles of flat-histogram Monte Carlo, is developed for the facile prediction of the adsorption thermodynamics of intrinsically flexible adsorbents. (...)

MOFs for cannabis breathalyzers?

— Berend Smit

D. Ongari, Y. M. Liu, and B. Smit, Can metal–organic frameworks be used for cannabis breathalyzers? ACS Appl. Mater. Interfaces  (2019) doi: 10.1021/acsami.9b13357 Abstract Δ9-tetrahydrocannabinol (THC) is the principal psychoactive component of cannabis, and there is an urgent need to build low-cost and portable devices that can detect its presence from breath. Similarly to alcohol (...)

Sudi and Mohamad’s work on the cover of JACS

— Berend Smit

With the group of Wendy Queen’s group their calculations show how MOFs are stabilized by the addition of polymers. More details: L. Peng, S. Yang, S. Jawahery, S. M. Moosavi, A. J. Huckaba, M. Asgari, E. Oveisi, M. K. Nazeeruddin, B. Smit, and W. L. Queen, Preserving Porosity of Mesoporous Metal-Organic Frameworks through the Introduction (...)

Tail-corrections in the molecular simulations of porous materials

— Berend Smit

K. M. Jablonka, D. Ongari, and B. Smit, Applicability of  J Chem Theory Comput  (2019) doi: 10.1021/acs.jctc.9b00586 Abstract Molecular simulations with periodic boundary conditions require to define a certain cutoff radius rc beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases it is well-established to use tail-corrections, that can remedy this truncation of (...)

Reinforcement learning for control of a plasma jet

— Berend Smit

M. Witman, D. Gidon, D. B. Graves, B. Smit, and A. Mesbah, Sim-to-real transfer reinforcement learning for control of thermal effects of an atmospheric pressure plasma jet Plasma Sources Sci. Technol.  (2019) doi: 10.1088/1361-6595/ab3c15 Abstract Applications of atmospheric pressure plasma jets (APPJs) present challenging feedback control problems due to the complexity of the plasma-substrate interactions. (...)

Negative Thermal Expansion in MOFs

— Berend Smit

A. Gladysiak, M. S. Moosavi, L. Sarkisov, B. Smit, and K. Stylianou, Guest-dependent negative thermal expansion in a lanthanide-based metal-organic framework Cryst Eng Comm (2019) doi: 10.1039/C9CE00941H Abstract: A lanthanide-based metal–organic framework (MOF), named SION-2, displays strong and tuneable uniaxial negative thermal expansion (NTE). The coefficient of thermal expansion α1 reaches –153(6) MK–1 between 100 and (...)

Preserving Porosity in MOFs

— Berend Smit

Sudi and Mohamad contributed to a nice article in JACS of Li Peng of Wendy Queen’s group of EPFL. The article can be found here: doi: 10.1021/jacs.9b05967 Here are some of the press releases in: www.eurekalert.org www.sciencedaily.com

Preserving Porosity in MOFs

— Berend Smit

L. Peng, S. Yang, S. Jawahery, S. M. Moosavi, A. J. Huckaba, M. Asgari, E. Oveisi, M. K. Nazeeruddin, B. Smit, and W. L. Queen, Preserving Porosity of Mesoporous Metal–Organic Frameworks through the Introduction of Polymer Guests J Am Chem Soc  (2019) doi: 10.1021/jacs.9b05967 High internal surface areas, an asset that is highly sought after (...)