MOFs for cannabis breathalyzers?
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
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
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
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
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
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
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 (…)
DePoly the first >>venture>> Grand Prize winner
DePoly, the LSMO team with Sam, Chris and Bardiya has won CHF150k at the >>venture>> award ceremony held yesterday at ETH Zurich. The team has developed a novel solution allowing the chemical recycling of PET plastic. More info here and here the article in the Nouvelliste
Flexible Force Field for Metal-Organic Frameworks
S. Jawahery, N. Rampal, S. M. Moosavi, M. Witman, and B. Smit, Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds J. Chem. Theory Comput. (2019) Doi:10.1021/acs.jctc.9b00135 Abstract: We present force fields developed from periodic density functional theory (DFT) calculations that can be used in classical molecular simulations to model M-MOF-74 (…)
A Combined NMR and Molecular Dynamics Study
V. J. Witherspoon, R. Mercado, E. Braun, A. K. Mace, J. E. Bachman, J. R. Long, B. Blümich, B. Smit, and J. A. Reimer, A Combined NMR and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) Metal–Organic Frameworks J Phys Chem C (2019) Doi: 10.1021/acs.jpcc.9b01733 Abstract: We examine the diffusion of methane in the metal–organic (…)