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Berend Smit

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Publications associées (160)

Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs

Berend Smit, Matthew David Witman

A novel computational procedure, based on the principles of flat-histogram Monte Carlo, is developed for facile prediction of the adsorption thermodynamics of intrinsically flexible adsorbents. We then demonstrate how an accurate prediction of methane deli ...

AMER CHEMICAL SOC2019

Sim-to-real transfer reinforcement learning for control of thermal effects of an atmospheric pressure plasma jet

Berend Smit, Matthew David Witman

Applications of atmospheric pressure plasma jets (APPJs) present challenging feedback control problems due to the complexity of the plasma-substrate interactions. The plasma treatment of complex substrates is particularly sensitive to changes in the physic ...

2019

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Berend Smit, Daniele Ongari, Kevin Maik Jablonka

Molecular simulations with periodic boundary conditions require the definition of a certain cutoff radius, r(c) beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases the use of tail corrections is well-establ ...

2019

Data-driven design of metal-organic frameworks for wet flue gas CO2 capture

Seyedmohamad Moosavi, Berend Smit, Kyriakos Stylianou, Peter George Boyd, Andrzej Gladysiak, Christopher Patrick Ireland, Arunraj Chidambaram, Pascal Alexander Schouwink, Enrique Garcia Diez, Susana Garcia Lopez

Limiting the increase of CO2 in the atmosphere is one of the largest challenges of our generation(1). Because carbon capture and storage is one of the few viable technologies that can mitigate current CO2 emissions(2), much effort is focused on developing ...

2019

Can Metal–Organic Frameworks Be Used for Cannabis Breathalyzers?

Berend Smit, Daniele Ongari, Yifei Liu

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 detectors, these tools can be used by law e ...

2019

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Berend Smit, Daniele Ongari, Peter George Boyd, Amber Kashan Mace, Özge Kadioglu

Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charge ...

2019

Selective adsorption of carbon dioxide by a metal-organic framework

Berend Smit, Kyriakos Stylianou, Peter George Boyd, Arunraj Chidambaram

The present invention relates to the removal of carbon dioxide from gases. More particularly, the invention relates to the use of metal-organic frameworks for a selective adsorption of carbon dioxide from a gas. Further, the invention relates to a method f ...

2019

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems with low diffusion coefficients molecular dynamics can be ...

2019

Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M-2(dobdc) Metal-Organic Frameworks

Berend Smit, Efrem Daniel Braun, Rocio Mercado, Amber Kashan Mace

We examine the diffusion of methane in the metal organic frameworks M-2(dobdc) (M = Mg, Ni, Zn; dobdc(4-) = 2,5-diwddo-1,4-benzenedicarboxylate) as a function of methane loading through a combination of nuclear magnetic resonance and molecular dynamics sim ...

2019

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

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

Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. While in silico design approaches have made ...

2018

Pushing the limit of Cs incorporation into FAPbBr3 perovskite to enhance solar cells performances

Mohammad Khaja Nazeeruddin, Valentin Ianis Emmanuel Queloz, Berend Smit, Giulia Grancini, Olga Syzgantseva, Inés Garcia Benito, Albertus Adrian Sutanto

Cation compositional engineering has revealed a powerful design tool to manipulate the perovskite structural and optoelectronic characteristics with a tremendous impact on device performances. Tuning the bandgap by cation and anion compositional mixing, fo ...

2018

Towards an experimentally-accessible library of carbon schwarzites via zeolite-templating

Seyedmohamad Moosavi, Berend Smit, Yongjin Lee, Senja Dominique Barthel, Efrem Daniel Braun, Rocio Mercado

AMER CHEMICAL SOC2018

Photocatalytic hydrogen generation from a visible-light responsive metal–organic framework system: the impact of nickel phosphide nanoparticles

László Forró, Andrzej Sienkiewicz, Kevin Sivula, Gloria Capano, Fatmah Ebrahim, Nestor Guijarro Carratala, Berend Smit, Kyriakos Stylianou, Daniele Ongari, Christopher Patrick Ireland, Bardiya Valizadeh, Stavroula Kampouri, Amber Kashan Mace, Ngoc Tú Nguyên

Royal Society of Chemistry2018

High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites

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

2018

Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids

Seyedmohamad Moosavi, Berend Smit, Peter George Boyd

2018

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Aliaksandr Yakutovich, Berend Smit, Rocio Mercado, Christoph Leopold Talirz

2018

Lanthanide-based near-infrared emitting metal-organic frameworks with tunable excitation wavelengths and high quantum yields

Gloria Capano, Fatmah Ebrahim, Berend Smit, Kyriakos Stylianou, Andrzej Gladysiak, Arunraj Chidambaram, Bardiya Valizadeh, Ngoc Tú Nguyên

Royal Society of Chemistry2018

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Berend Smit

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Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs

Sim-to-real transfer reinforcement learning for control of thermal effects of an atmospheric pressure plasma jet

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Data-driven design of metal-organic frameworks for wet flue gas CO2 capture

Can Metal–Organic Frameworks Be Used for Cannabis Breathalyzers?

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Selective adsorption of carbon dioxide by a metal-organic framework

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field

Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M-2(dobdc) Metal-Organic Frameworks

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

Pushing the limit of Cs incorporation into FAPbBr3 perovskite to enhance solar cells performances

Towards an experimentally-accessible library of carbon schwarzites via zeolite-templating

Photocatalytic hydrogen generation from a visible-light responsive metal–organic framework system: the impact of nickel phosphide nanoparticles

Carbon capture and storage (CCS): the way forward

Distinguishing Metal-Organic Frameworks

Generating carbon schwarzites via zeolite-templating

High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites

Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Lanthanide-based near-infrared emitting metal-organic frameworks with tunable excitation wavelengths and high quantum yields