2016

Carbon Capture and Storage: introductory lecture

B. Smit, Carbon Capture and Storage: introductory lecture, Faraday Discuss 192, 9  (2016) http://dx.doi.org/10.1039/C6FD00148C


Abstract: Carbon Capture and Storage (CCS) is the only available technology that allows us to significantly reduce our CO2 emissions while keeping up with the ever-increasing, global energy demand. …

In Silico Design and Screening of Hypothetical MOF-74 Analogs and Their Experimental Synthesis

M. Witman, S. Ling, S. Anderson, L. Tong, K. Stylianou, B. Slater, B. Smit, and M. Haranczyk, In Silico Design and Screening of Hypothetical MOF-74 Analogs and Their Experimental Synthesis Chem. Sci. 7 (9), 6263 (2016) http://dx.doi.org/10.1039/C6SC01477A

Abstract: In this work we present the in silico design of MOFs exhibiting 1-dimensional rod topologies. …

High-Throughput Computational Screening of Nanoporous Adsorbents for CO2 Capture from Natural Gas

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E. Braun, A. F. Zurhelle, W. Thijssen, S. K. Schnell, L.-C. Lin, J. Kim, J. A. Thompson, and B. Smit, High-Throughput Computational Screening of Nanoporous Adsorbents for CO2 Capture from Natural Gas Mol. Syst. Des. Eng.  (2016) 1, 175 http://dx.doi.org/10.1039/C6ME00043F

Abstract: With the growth of natural gas as an energy source, upgrading CO2-contaminated supplies has become increasingly important. …

Metal-organic framework with optimally selective xenon adsorption and separation

D. Banerjee, C. M. Simon, A. M. Plonka, R. K. Motkuri, J. Liu, X. Chen, B. Smit, J. B. Parise, M. Haranczyk, and P. K. Thallapally, Metal-organic framework with optimally selective xenon adsorption and separation 7:11831 (2016) http://dx.doi.org/10.1038/ncomms11831

Abstract: Nuclear energy is among the most viable alternatives to our current fossil fuel-based energy economy. …

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks

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R. Mercado, B. Vlaisavljevich, L.-C. Lin, K. Lee, Y. Lee, J. A. Mason, D. J. Xiao, M. I. Gonzalez, M. T. Kapelewski, J. B. Neaton, and B. Smit, Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks J. Phys. Chem. C 120 (23), 12590 (2016)

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

G. W. Mann, K. Lee, M. Cococcioni, B. Smit, and J. B. Neaton, First-principles Hubbard U approach for small molecule binding in metal-organic frameworks J Chem Phys 144 (17), 174104 (2016) http://dx.doi.org/10.1063/1.4947240


Abstract: We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). …

Cutting the cost of carbon capture: a case for carbon capture & utilization

L. Joos, J. M. Huck, V. Van Speybroeck, and B. Smit,  Cutting the cost of carbon capture: a case for carbon capture & utilization Faraday Discuss 192, 391 (2016) http://dx.doi.org/10.1039/C6FD00031B

Abstract: A significant part of the cost for Carbon Capture and Storage (CCS) is related to the compression of the captured CO2 to its supercritical state, at 150 bar and typically 99% purity. …

Pre-transition effects mediate forces of assembly between transmembrane proteins

S. Katira, K. K. Mandadapu, S. Vaikuntanathan, B. Smit, and D. Chandler, Pre-transition effects mediate forces of assembly between transmembrane proteins eLife 5, e13150 (2016) http://dx.doi.org/10.7554/eLife.13150

Abstract: We present a mechanism for a generic, powerful force of assembly and mobility for transmembrane proteins in lipid bilayers. …

Effects of zeolite structural confinement on adsorption thermodynamics and reaction kinetics for monomolecular cracking and dehydrogenation of n-butane

A. Janda, B. Vlaisavljevich, L.-C. Lin, B. Smit, and A. T. Bell, Effects of zeolite structural confinement on adsorption thermodynamics and reaction kinetics for monomolecular cracking and dehydrogenation of n-butane J Am Chem Soc 138 (14) 4739 (2016) http://dx.doi.org/10.1021/jacs.5b11355

Abstract: The effects of zeolite structure on the kinetics of n-butane monomolecular cracking and dehydrogenation are investigated for eight zeolites differing in the topology of channels and cages. …

pyIAST: Ideal adsorbed solution theory (IAST) Python package

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C. M. Simon, B. Smit, and M. Haranczyk, pyIAST: Ideal adsorbed solution theory (IAST) Python package Comp. Phys. Comm. 200, 364 (2016) http://dx.doi.org/http://dx.doi.org/10.1016/j.cpc.2015.11.016


Abstract: Ideal adsorbed solution theory (IAST) is a widely-used thermodynamic framework to readily predict mixed-gas adsorption isotherms from a set of pure-component adsorption isotherms. …


© Berend Smit 2019