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Berend Smit

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Publications associées (160)

Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

Berend Smit, Davide Tiana, Nicola Casati

The use of mixed-linker metal-organic frameworks (MIXMOFs) is one of the most effective strategies to modulate the physical-chemical properties of MOFs without affecting the overall crystal structure. In many instances, MIXMOFs have been recognized as soli ...

2017

Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyze the Aldol-Tishchenko Reaction

Gerald Bauer, Berend Smit, Daniele Ongari, Davide Tiana, Xiangru Xu

The influence of metal-organic frameworks (MOFs) as additives is herein described for the reaction of n-alkyl aldehydes in the presence of methylvinylketone and triphenylphosphine. In the absence of a MOF, the expected Morita-Baylis-Hillman product, a beta ...

American Chemical Society2017

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

Berend Smit, Johanna Maria Huck

Small-molecule binding in metal-organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of densit ...

American Chemical Society2017

Quantifying similarity of pore-geometry in nanoporous materials

Kathryn Hess Bellwald, Berend Smit, Pawel Tadeusz Dlotko, Yongjin Lee, Senja Dominique Barthel

In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by orders of magnitud ...

Nature Publishing Group2017

Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

Berend Smit, Cory Matthew Simon

The methane deliverable capacity of adsorbent materials is a critical performance metric that will determine the viability of using adsorbed natural gas (ANG) technology in vehicular applications. ARPA-E recently set a target deliverable capacity of 315 cc ...

Elsevier2017

Computational development of the nanoporous materials genome

Berend Smit, Yongjin Lee, Peter George Boyd

There is currently a push towards big data and data mining in materials research to accelerate discovery. Zeolites, metal-organic frameworks and other related crystalline porous materials are not immune to this phenomenon, as evidenced by the proliferation ...

Nature Publishing Group2017

Introduction: Carbon Capture and Separation

Berend Smit

American Chemical Society2017

Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties

Berend Smit, Efrem Daniel Braun, Cory Matthew Simon

Some nanoporous, crystalline materials possess dynamic constituents, for example, rotatable moieties. These moieties can undergo a conformation change in response to the adsorption of guest molecules, which qualitatively impacts adsorption behavior. We pos ...

National Academy of Sciences2017

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

Berend Smit, Daniele Ongari, Davide Tiana

The copper paddle-wheel is the building unit of many metal organic frameworks. Because of the ability of the copper cations to attract polar molecules, copper paddle-wheels are promising for carbon dioxide adsorption and separation. They have therefore bee ...

American Chemical Society2017

High-throughput computational screening of nanoporous adsorbents for CO2 capture from natural gas

Berend Smit, Efrem Daniel Braun, Sondre Kvalvag Schnell

With the growth of natural gas as an energy source, upgrading CO2-contaminated supplies has become increasingly important. Here we develop a single metric that captures how well an adsorbent performs the separation of CH4 and CO2, and we then use this metr ...

Royal Soc Chemistry2016

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

Berend Smit, Johanna Maria Huck, Lennart Joos

A significant part of the cost for carbon capture and storage ( CCS) is related to the compression of captured CO2 to its supercritical state, at 150 bar and typically 99% purity. These stringent conditions may however not always be necessary for specific ...

Royal Soc Chemistry2016

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

Berend Smit, Samantha Lynn Anderson, Kyriakos Stylianou, Matthew David Witman

In this work we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type ...

2016

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

Matteo Cococcioni, Berend Smit

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). Using density functional theory with van derWaals dispersion-corre ...

American Institute of Physics2016

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

Miguel Gonzalez, Berend Smit, Yongjin Lee, Rocio Mercado

We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M-2(dobdc) (M-MOF-74; dobdc(4-) = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, ...

American Chemical Society2016

Carbon Capture and Storage: introductory lecture

Berend Smit

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. Research in CCS focuses on reducing the costs of carbon capture and ...

2016

Pre-transition effects mediate forces of assembly between transmembrane proteins

Berend Smit

We present a mechanism for a generic, powerful force of assembly and mobility for transmembrane proteins in lipid bilayers. This force is a pre-transition (or pre-melting) effect for the first-order transition between ordered and disordered phases in the m ...

Elife Sciences Publications Ltd2016

pyIAST: Ideal adsorbed solution theory (IAST) Python package

Berend Smit, Cory Matthew Simon

Ideal adsorbed solution theory (LAST) is a widely-used thermodynamic framework to readily predict mixed-gas adsorption isotherms from a set of pure-component adsorption isotherms. We present an open-source, user-friendly Python package, pyIAST, to perform ...

Elsevier2016

Metal-organic framework with optimally selective xenon adsorption and separation

Berend Smit, Cory Matthew Simon, Jian Liu

Nuclear energy is among the most viable alternatives to our current fossil fuel-based energy economy. The mass deployment of nuclear energy as a low-emissions source requires the reprocessing of used nuclear fuel to recover fissile materials and mitigate r ...

Nature Publishing Group2016

Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane

Berend Smit

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. Monte Carlo simulations are used to calculate enthalpy and entropy ...

American Chemical Society2016

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

Berend Smit, Rocio Mercado, Sondre Kvalvag Schnell, Cory Matthew Simon

Accelerating progress in the discovery and deployment of advanced nanoporous materials relies on chemical insight and structure-property relationships for rational design. Because of the complexity of this problem, trial-and-error is heavily involved in th ...

American Chemical Society2015

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