In this work, we report the synthesis of SION-8, a novel metal-organic framework (MOF) based on Ca(II) and a tetracarboxylate ligand TBAPy(4-) endowed with two chemically distinct types of pores characterized by their hydrophobic and hydrophilic properties ...

2018

Anomalous effects of velocity rescaling algorithms: The flying ice cube effect revisted

Seyedmohamad Moosavi, Berend Smit, Efrem Daniel Braun

AMER CHEMICAL SOC2018

Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited

Seyedmohamad Moosavi, Berend Smit, Efrem Daniel Braun

The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes violation of the equipartition theorem, affecting both structural and dynamic properties. The reason for this artifac ...

2018

Photocatalytic Hydrogen Generation from a Visible-Light-Responsive Metal–Organic Framework System: Stability versus Activity of Molybdenum Sulfide Cocatalysts

Berend Smit, Andreas Züttel, Kyriakos Stylianou, Daniele Ongari, Ophélie Marie Planes, Bardiya Valizadeh, Stavroula Kampouri, Wen Luo, Ngoc Tú Nguyên

We report the use of two earth abundant molybdenum sulfide-based cocatalysts, Mo(3)S(13)(2-)clusters and 1T-MoS2 nanoparticles (NPs), in combination with the visible-light active metal-organic framework (MOF) MIL-125-NH2 for the photocatalytic generation o ...

2018

Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules

Berend Smit, Matthew David Witman

Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. Thus, they have been used extensively to computationally evaluate the adsorptio ...

2018

Adsorbate-induced lattice deformation in IRMOF-74 series

Berend Smit, Davide Tiana, Sudabeh Jawahery, Matthew David Witman, Efrem Daniel Braun, Cory Matthew Simon

IRMOF-74 analogues are among the most widely studied metal-organic frameworks ( MOFs) for adsorption applications because of their one-dimensional channels and high metal density. Most studies involving the IRMOF-74 series assume that the crystal lattice i ...

Springer Nature2017

Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations

Seyedmohamad Moosavi, Berend Smit, Sudabeh Jawahery, Efrem Daniel Braun, Sondre Kvalvag Schnell

We combined nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulation to study xylene behavior in MOF-5, probing the effects of adsorbate geometry in a weakly interacting model isotropic metal organic framework (MOF) system. We employed NMR d ...

American Chemical Society2017

Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Bronsted Protons in Zeolites at High Temperature

Berend Smit

Monte Carlo simulations are used to systematically investigate the effects of structural topology on the thermodynamics of n-alkanes adsorbed at Bronsted protons in zeolites having one-dimensional channel systems. In zeolites without cages, the enthalpy an ...

American Chemical Society2017

Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture

Berend Smit, Kyriakos Stylianou, Matthew David Witman, Andrzej Gladysiak

We present the in silico design of a MOF-74 analogue, hereon known as M-2(DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small-molecule adsorption properties over the original M-2(DOBDC) series. Constructed from 2,3-dihydroxyfumarate (DHFUMA), an aliphati ...

2017

Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

Berend Smit, Kathryn Suzanne Deeg, Cory Matthew Simon

The Materials Genome is in action: the molecular codes for millions of materials have been sequenced, predictive models have been developed, and now the challenge of hydrogen storage is targeted. Renewably generated hydrogen is an attractive transportation ...

2017

Formation pathways of metal–organic frameworks proceeding through partial dissolution of the metastable phase

Pascal Miéville, Berend Smit, Samantha Lynn Anderson, Kyriakos Stylianou, Davide Tiana, Peter George Boyd, Andrzej Gladysiak, Christopher Patrick Ireland, Pascal Alexander Schouwink

2017

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Berend Smit, Daniele Ongari, Senja Dominique Barthel, Matthew David Witman, Peter George Boyd

Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accurac ...

American Chemical Society2017

Uncovering the Local Magnesium Environment in the Metal-Organic Framework Mg-2(dobpdc) Using Mg-25 NMR Spectroscopy

Berend Smit, Yifei Liu

The incorporation of N,N'-dimethylethylenediamine into an expanded MOF-74 framework has yielded a material (mmen-Mg-2(dobpdc)) exhibiting "step-shaped" CO, adsorption isotherms. The coordination of mmen at the Mg open metal center is essential for the uniq ...

American Chemical Society2017

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

Seyedmohamad Moosavi, Berend Smit, Matthew David Witman, Peter George Boyd

In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bul ...

2017

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Berend Smit, Sudabeh Jawahery, Matthew David Witman, Peter George Boyd

For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. In this work we aim to determine the optimal flexibility for the shape selective separation ...

2017

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Berend Smit

In this work, a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which yields a mixture of C-6 olefin isomers, resulting from the use of different porous materials as cataly ...

American Chemical Society2017

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