Category: Recent Publications
Electronic and Optical Properties of MIL-125
G. Capano, F. Ambrosio, S. Kampouri, K. C. Stylianou, A. Pasquarello, and B. Smit, On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2 J Phys Chem C (2020) doi: 10.1021/acs.jpcc.9b09453 Abstract: The photoactive MIL-125 and MIL-125-NH2 Metal-Organic Frameworks (MOFs), despite a very similar crystalline structure, exhibit different optically behaviour. (…)
Data-driven design of MOFs for wet flue gas CO2 capture
P. G. Boyd, A. Chidambaram, E. García-Díez, C. P. Ireland, T. D. Daff, R. Bounds, A. Gładysiak, P. Schouwink, S. M. Moosavi, M. M. Maroto-Valer, J. A. Reimer, J. A. R. Navarro, T. K. Woo, S. Garcia, K. C. Stylianou, and B. Smit, Data-driven design of metal–organic frameworks for wet flue gas CO2 capture Nature (…)
Carbons with Regular Pore Geometry as Supercapacitor Charge Storage
Y. M. Liu, C. Merlet, and B. Smit, Carbons with Regular Pore Geometry Yield Fundamental Insights into Supercapacitor Charge Storage ACS Central Sci (2019) doi: 10.1021/acscentsci.9b00800 Abstract: We conduct molecular dynamics simulations of electrical double-layer capacitors (EDLCs) using a library of ordered, porous carbon electrode materials called zeolite templated carbons (ZTCs). The well-defined pore shapes (…)
Amine Dynamics in Diamine-Appended Metal–Organic Frameworks
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
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
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?
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 (…)
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 (…)