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Berend Smit

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Publications associées (160)

Nanoporous Materials Can Tune the Critical Point of a Pure Substance

Berend Smit, Efrem Daniel Braun, Sondre Kvalvag Schnell

Molecular simulations and NMR relaxometry experiments demonstrate that pure benzene or xylene confined in isoreticular metal-organic frameworks (IRMOFs) exhibit true vapor-liquid phase equilibria where the effective critical point may be reduced by tuning ...

Wiley-Blackwell2015

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Berend Smit, Johanna Maria Huck, Lennart Joos

Carbon capture & sequestration (CCS) could reduce CO2 emissions from large fossil-fuel power plants on the short term, but the high energy penalty of the process hinders its industrial deployment. Moreover, the utility of nanoporous materials, known to be ...

Royal Society of Chemistry2015

Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture

Berend Smit, Rocio Mercado, Johanna Maria Huck, Hui Wang

Porous covalent polymers are attracting increasing interest in the fields of gas adsorption, gas separation, and catalysis due to their fertile synthetic polymer chemistry, large internal surface areas, and ultrahigh hydrothermal stabilities. While precise ...

American Chemical Society2015

Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

Berend Smit, Wendy Lee Queen

Metal-organic frameworks (MOFs) have gained much attention as next-generation porous media for various applications, especially gas separation/storage, and catalysis. New MOFs are regularly reported; however, to develop better materials in a timely manner ...

Wiley-Blackwell2015

The materials genome in action: identifying the performance limits for methane storage

Berend Smit, Rocio Mercado, Cory Matthew Simon

Analogous to the way the Human Genome Project advanced an array of biological sciences by mapping the human genome, the Materials Genome Initiative aims to enhance our understanding of the fundamentals of materials science by providing the information we n ...

Royal Society of Chemistry2015

CO2 induced phase transitions in diamine-appended metal-organic frameworks

Berend Smit, Sondre Kvalvag Schnell

Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal-organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The press ...

Royal Soc Chemistry2015

Screening Materials Relevant for Energy Technologies

Berend Smit

In this short review, some recent advances are discussed in the development of computational techniques to perform large-scale screening of materials for energy-related applications. We focus on carbon capture and methane storage in different classes of na ...

Schweizerische Chemische Gesellschaft2015

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Bronsted Acid Sites in Zeolites

Berend Smit

Experimental' measurements of the rate coefficient (k(app)) and apparent enthalpies and entropies of activation (Delta H-app arid Delta S-app) for alkane cracking catalyzed by acidic zeolites can be used to characterize the effects of zeolite structure and ...

American Chemical Society2015

Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Berend Smit

Using density functional theory, we systematically compute and investigate the binding enthalpies of 14 different small molecules in a series of isostructural metalorganic frameworks, M-MOF-74, with M = Mg, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn. The small ...

American Chemical Society2015

Critical Factors Driving the High Volumetric Uptake of Methane in Cu-3(btc)(2)

Berend Smit

A thorough experimental and computational study has been carried out to elucidate the mechanistic reasons for the high volumetric uptake of methane in the metal-organic framework Cu-3(btc)(2) (btc(3-) = 1,3,5-benzenetricarboxylate; HKUST-1). Methane adsorp ...

American Chemical Society2015

Energypolis: Chemistry for Energy

Berend Smit

Schweizerische Chemische Gesellschaft2015

PSII-LHCII Supercomplex Organizations in Photosynthetic Membrane by Coarse-Grained Simulation

Berend Smit

Green plant Photosystem II (PSII) and light-harvesting complex II (LHCLI) in the stacked grana regions of thylakoid membranes can self-organize into various PSII LHCII supercomplexes With crystalline Of fluid-like supramolecular structures to adjust themse ...

Amer Chemical Soc2015

In Silico Discovery of High Deliverable Capacity Metal Organic Frameworks

Berend Smit, Cory Matthew Simon

Metal-organic frameworks (MOFs) are actively being explored as potential adsorbed natural gas storage materials for small vehicles. Experimental exploration of potential materials is limited by the throughput of synthetic chemistry. We here describe a comp ...

American Chemical Society2015

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

Berend Smit, Sondre Kvalvag Schnell

The process of carbon capture and sequestration has been proposed as a method of mitigating the build-up of greenhouse gases in the atmosphere. If implemented, the cost of electricity generated by a fossil fuel-burning power plant would rise substantially, ...

Nature Publishing Group2015

Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M-2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

Miguel Gonzalez, Berend Smit, Wendy Lee Queen

Analysis of the CO2 adsorption properties of a well-known series of metal-organic frameworks M-2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, and Zn) is carried out in tandem with in situ structural studies to ident ...

Royal Soc Chemistry2014

Toward a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps

Berend Smit

The Materials Genome Approach (MGA) aims to accelerate development of new materials by incorporating computational and data-driven approaches to reduce the cost of identification of optimal structures for a given application. Here, we use the MGA to guide ...

Amer Chemical Soc2014

Evaluating different classes of porous materials for carbon capture

Berend Smit, Johanna Maria Huck

Carbon Capture and Sequestration (CCS) is one of the promising ways to significantly reduce the CO2 emission from power plants. In particular, amongst several separation strategies, adsorption by nano-porous materials is regarded as a potential means to ef ...

Royal Soc Chemistry2014

Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal-organic frameworks

Berend Smit, Cory Matthew Simon

Metal-organic frameworks with high stability have been pursued for many years due to the sustainability requirement for practical applications. However, researchers have had great difficulty synthesizing chemically ultra-stable, highly porous metal-organic ...

Nature Publishing Group2014

A hybrid absorption-adsorption method to efficiently capture carbon

Jin Wang, Berend Smit, Xiaoqi Zhang, Yuqing Wu

Removal of carbon dioxide is an essential step in many energy-related processes. Here we report a novel slurry concept that combines specific advantages of metal-organic frameworks, ion liquids, amines and membranes by suspending zeolitic imidazolate frame ...

Nature Publishing Group2014

In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species

Berend Smit, Cory Matthew Simon

Covalent organic frameworks (COFs) are a class of advanced nanoporous polymeric materials which combine the crystallinity of metalorganic frameworks (MOFs) with the stability and potentially low-cost organic chemistry of porous polymer networks (PPNs). Lik ...

Amer Chemical Soc2014

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