B. Smit and T. L. M. Maesen, Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity Chem. Rev. 108 (10), 4125 (2008) http://dx.doi.org/10.1021/cr8002642
Smit (2008)
Berend Smit
Department of Chemical and Biomolecular Engineering and Department of Chemistry, UC Berkeley
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- Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of N-alkanes on Brønsted-acid Sites in Zeolites
- Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
- PSII-LHCII Supercomplex Organizations in Photosynthetic Membrane by Coarse-Grained Simulation
- The Materials Genome in Action: Identifying the Performance Limits for Methane Storage
- Small molecule adsorption in open-site metal-organic frameworks: a systematic density functional theory study for rational design
- In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks
- Water Adsorption in Metal-Organic Frameworks with Open-Metal Sites
- 2014
- Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks
- The Grand Challenges in Carbon Capture, Utilization and Storage
- Towards a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps
- Evaluating different classes of porous materials for carbon capture
- A hybrid absorption–adsorption method to efficiently capture carbon
- In silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species
- Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
- Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations
- Redox chemistry and metal–insulator transitions intertwined in a nano-porous material
- Small scale membrane mechanics
- Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases
- CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
- Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks
- In-silico design of porous polymer networks: high-throughput screening for methane storage materials
- Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites
- On the Flexibility of Metal-Organic Frameworks
- Optimizing nanoporous materials for gas storage
- Efficient Determination of Accurate Force Fields for Porous Materials Using Ab-initio Total Energy Calculations
- Introduction to Carbon Capture and Sequestration
- Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4
- 2013
- Molecular simulation study of the competitive adsorption of H2O and CO2 in zeolite 13X
- Probing Adsorption Interactions In Metal-Organic Frameworks Using X-ray Spectroscopy
- Methane storage capabilities of diamond analogues
- Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks
- Mapping of Functional Groups in Metal-Organic Frameworks
- At Berkeley, we recycle everything but CO2 (Editorial)
- On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53
- Large-scale Screening of Zeolite Structures for CO2 Membrane Separations
- The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework
- Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules
- New materials for methane capture from dilute and medium-concentration sources
- Understanding CO2 Dynamics in Metal–Organic Frameworks wit Open Metal Sites
- Evaluating mixture adsorption models using molecular simulation
- Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort
- Lipid mediated packing of transmembrane helices - a dissipative particle dynamics study
- 2012
- Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture
- Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5
- Monte Carlo Study on the Water Meniscus Condensation and Capillary Force in Atomic Force Microscopy
- Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations
- Robust Driving Forces for Transmembrane Helix Packing
- Predicting Local Transport Coefficients at Solid–Gas Interfaces
- Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks
- Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation
- Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases
- Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials
- In silico screening of carbon-capture materials
- CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals
- Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks
- High-Throughput Characterization of Porous Materials Using Graphics Processing Units
- Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials
- On the Equivalence of Schemes for Simulating Bilayers at Constant Surface Tension
- Understanding the Phase Behavior of Coarse-Grained Model Lipid Bilayers through Computational Calorimetry
- 2011
- Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?
- Adsorption and diffusion in zeolites: the pitfall of isotypic crystal structures
- Direct Air Capture of CO2 with Chemicals: A Technology Assessment for the APS Panel on Public Affairs
- Metal-Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture
- Selective Binding of O(2) over N(2) in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites
- 2010
- On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals
- Towards an understanding of membrane- mediated protein–protein interactions
- Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous
- Theoretical Simulation of n-Alkane Cracking on Zeolites
- Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves
- Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule
- Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride
- Molecular Simulation Studies of Separation of CO2/N-2, CO2/CH4, and CH4/N-2 by ZIFs
- Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations
- Molecular Simulation of the Effect of Cholesterol on Lipid-Mediated Protein-Protein Interactions
- Molecular Simulation of the DMPC-Cholesterol Phase Diagram
- Carbon Dioxide Capture: Prospects for New Materials
- Abscheidung von Kohlendioxid: Perspektiven für neue Materialien
- Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study
- 2000-2009
- 2009
- Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials
- Evaluation of various water models for simulation of adsorption in hydrophobic zeolites
- Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?
- Effect of cholesterol on the structure of a phospholipid bilayer
- Comment on ``Cluster Formation of Transmembrane Proteins Due to Hydrophobic Mismatching'
- Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal-Organic Frameworks
- Adsorption and Diffusion in Porous Systems
- Molecular Simulation techniques using classical force fields
- Simulation of CO2/H-2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions
- 2008
- Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity
- Computer Simulation of Shape Selectivity Effects
- Towards a molecular understanding of shape selectivity
- Shape-selective n-alkane hydroconversion at exterior zeolite surfaces
- A New United Atom Force Field for Adsorption of Alkenes in Zeolites
- Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study
- Molecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks
- Molecular simulations of lipid-mediated protein-protein interactions
- 2007
- Hydrocarbon conversion using molecular sieve SSZ-75
- In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems
- Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves
- Dewaxing process using zeolites MTT and GON
- Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates: A molecular simulation study
- Diffusion of chain molecules and mixtures in carbon nanotubes: The effect of host lattice flexibility and theory of diffusion in the Knudsen regime
- A computational method to characterize framework aluminum in aluminosilicates
- Understanding diffusion in nanoporous materials
- 2006
- Understanding Diffusion in Nanoporous Materials
- Loading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials
- Diffusion in Confinement - Agreement Between Experiments Better than Expected
- A Coarse-Graining Approach for the Proton Complex in Protonated Aluminosilicates
- Dynamically Corrected Transition State Theory Calculations of Self-Diffusion in Anisotropic Nanoporous Materials 3
- Temperature and Size Effects on Diffusion in Carbon Nanotubes
- A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: Loading dependence of self-diffusion in carbon nanotubes
- Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field
- Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites
- Understanding cage effects in the n-alkane conversion on zeolites
- Mesoscopic Simulations of Biological Membranes
- Molecular order and disorder of surfactants in clay nanocomposites
- Hysteresis in Clay Swelling Induced by Hydrogen Bonding: Accurate Prediction of Swelling States
- Mesoscopic models of biological membranes
- 2005
- Molecular understanding of diffusion in confinement
- Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory
- Molecular path control in zeolite membranes
- Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations
- Understanding the loading dependence of self-diffusion in carbon nanotubes
- Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation
- Phase Behavior of Model Lipid Bilayers
- Molecular simulations of the adsorption of cycloalkanes in MFI-type silica
- Simulation Studies of Protein-Induced Bilayer Deformations, and Lipid-Induced Protein Tilting, on a Mesoscopic Model for Lipid Bilayers with Embedded Proteins
- 2004
- The selectivity of n-hexane hydroconversion on MOR-, MAZ- and FAU-type zeolites
- Understanding the Role of Sodium During Adsorption. A Force Field for Alkanes in Sodium Exchanged Faujasites
- Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems
- Computer modeling of micorporous materials
- Force field parametrization through fitting on inflection points in isotherms
- United Atom Force Field for Alkanes in Nanoporous Materials
- Reply to the Comment on “Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects”
- Capillary phase transitions of n-alkanes in a carbon nanotube
- Mesoscopic simulations of phase transitions in lipid bilayers
- Comparison of mesoscopic phospholipid–water models
- Simulating the effect of alcohol on the structure of a membrane
- Simulating Induced Interdigitation in Membranes
- Alkane hydrocracking: shape selectivity or kinetics?
- Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites
- Simulating the effect of surfactant structure on bending moduli of monolayers
- Chain Length Dependencies of the Bending Modulus of Surfactant Monolayers
- Molecular simulations of surface forces and film rupture in oil/water/surfactant systems
- Adsorption phenomena in microporous materials
- A molecular mechanism of hysteresis in clay swelling
- Molecular simulations of swelling clay minerals
- 2003
- 2009
- 1990-1999
- 1999
- Recoil growth algorithm for chain molecules with continuous interactions
- Influence of isotherm inflection on diffusion in silicalite
- The shape selectivity of paraffin hydroconversion on TON-, MTT- and AEL-type Sieves
- Simulating the self-assembly of model membranes
- Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and their Mixtures in Silicalite
- 1998
- Molecular Simulation of Adsorption of Short Linear Alkanes and their Mixtures in Silicalite
- Sorption-induced diffusion-selective separation of hydrocarbon isomers using silicalite
- Simulation of alkane adsorption in the aluminophosphate molecular sieve AlPO4-5
- Wassen in de computer
- Erratum:``Computer simulations of vapour-liquid phase equilibria of n-alkanes'' J. Chem. Phys. 102, 2126 (1995)
- Improving the efficiency of the CBMC algorithm
- Adsorption of linear and branched alkanes in the zeolite silicalite-1
- Chain lenght effects of n-alkanes in Ferrierite
- Einfluss der Kettenlänge auf deren Adsorptionverhalten in Ferrierit
- Chain lenght effects of linear alkanes in zeolite ferrierite Part I: Sorption and 13C NMR experiments
- Chain length effects of linear alkanes in zeolite ferrierite Part II: Molecular simulations
- Combining dissipative particle dynamics and Monte Carlo techniques
- 1997
- 1996
- Energetics of n-alkanes in zeolites: A configurational-bias Monte Carlo investigation into pore size dependence
- Location and conformation of n-alkanes in zeolites: An analysis of configurational-bias Monte Carlo calculations
- Understanding Molecular Simulations: from Algorithms to Applications
- Associating lattice fluids near hard and interacting walls
- Le ballet moléculaire de l'huile et du savon
- Computer simulations of surfactant structures
- The swelling of clays: molecular simulations of the hydration of montmorillonite
- Molecular simulations of fluid phase equilibria
- Molecular simulations of adsorption: from argon to long-chain paraffins
- Computational physics in industry
- Computational physics in industry
- Solid-solid and liquid-solid phase equilibria for the restricted primitive model
- 1995
- Kommensurate Einfrieren von n-Alkanen im Silicalit
- Commensurate freezing of n-alkanes in silicalite
- Commensurate ``freezing'' of alkanes in the channels of a zeolite
- Computer simulations of vapour-liquid phase equilibria of n-alkanes
- Molecular simulations of thermodynamic properties: from argon to long-chain paraffins
- Simulating the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite
- Grand-canonical Monte Carlo simulations of chain molecules: Adsorption isotherms of alkanes in zeolites
- Simulating complex fluids
- Parallel Monte Carlo simulations
- Molecular simulations of the vapour-liquid coexistence curve of methanol
- Parallel Gibbs-ensemble simulations
- The condition of microscopic reversibility in the Gibbs-ensemble Monte Carlo simulations of phase equilibria
- 1994
- Computer simulations of the energetics and siting of n-alkanes in zeolites
- Simulating the adsorption of alkanes in zeolites
- Free energies and phase equilibria of chain molecules
- Models of micelle formation
- Simulating the self-assembly of gemini surfactants
- Simulating surfactant self-assembly
- Molecular dynamics simulations of model oil/water/surfactant systems
- 1993
- Vapour-liquid equilibria of Stockmayer fluids: computer simulations and perturbation theory
- What makes a polar fluid a liquid?
- Efficient parallel implementation of molecular dynamics on a toroidal network: Part I Parallelizing Strategy
- Surfactant adsorption at liquid/liquid interfaces: comparison of experimental results with SCF calculations and molecular dynamics simulations
- Simulating the critical properties of complex fluids
- Vapor-liquid equilibria of model alkanes
- Computer simulations in the Gibbs ensemble
- Computer simulations of surfactants
- Computer simulations of surfactant self-assembly
- Computer simulations of surfactant self assembly
- Computer simulations of simple oil/water/surfactant systems
- 1992
- Electrostatic analogy for surfactant assemblies
- Comment on "Determination of the chemical potential of polymeric systems from Monte Carlo simulations''
- Computer simulations of surfactants at a liquid/liquid interface
- Effect of a density-dependent potential on the phase behavior of fluids
- Surfactants can be modelled: dynamical processes in micelles reproduced
- Phase diagrams of Lennard-Jones fluids
- A simple theory of weakly inhomogeneous fluids
- Molecular dynamics studies of polar/nonpolar fluid mixtures. II. Mixtures of Stockmayer and polarizable Lennard-Jones fluids
- Direct simulation of phase equilibria of chain molecules
- Unexpected length dependence of the solubility of chain molecules
- Novel scheme to study structural and thermal properties of continuously deformable molecules
- 1991
- 1990
- Fluid-fluid phase separation in a Repulsive alpha-exp-6 mixture: A comparison with the full alpha-exp-6 mixture by means of computer simulations
- Molecular dynamics studies of polar/nonpolar fluid mixtures: I. Mixtures of Lennard-Jones and Stockmayer fluids
- The mobility of adsorbed species in zeolites: A molecular dynamics simulation of xenon in silicalit
- A new local states method for the calculation of free energies in {Monte Carlo} simulations of lattice models
- Computer Simulation of Phase Coexistence: from Atoms to Surfactants
- The structure of the water/oil interface in the presence of micelles
- Effects of chain length of surfactants on the interfacial tension: Molecular dynamics simulations and experiments
- Vapour-liquid equilibria for quadrupolar Lennard-Jones fluids
- Free energy computations of mixtures of Stockmayer and polerizable Lennard-Jones fluids
- 1999
- 1980-1989
- 1989
- Local compositions and thermodynamics of polar/non-polar mixtures Fluid Phase Equilibria
- Computer simulations in zeolite catalysis research
- Two-sided bound on the free energy from local states in Monte Carlo simulations
- 13. The influence of the quality of the solvent on the properties of a polymer. A thermodynamic model and molecular dynamics calculations
- 12. Explicit expression for finite size corrections to the chemical potential
- 11. Calculation of the chemical potential in the Gibbs ensemble
- 10. Monte-Carlo-simulaties van de adsorptie van methaan in zeolieten
- 9. Computer simulations in the Gibbs ensemble
- 8. Vapour-liquid equilibria for Stockmayer fluids
- 1988
- 7. Molecular dynamics simulations of amphiphilic molecules at a liquid-liquid interface
- 6. Monte Carlo simulations on the relation between the structure and properties of zeolites: The adsorption of small hydrocarbons
- 5. Evidence of phase separation in mixture of Lennard-Jones and Stockmayer fluids
- 4. A new approach for calculating the accessible volume in equations of state for mixtures I. Theory and implementation in the van der Waals equation of state
- 3. A new approach for calculating the accessible volume in equations of state for mixtures II. Application to Lennard-Jones mixtures
- 2. Influence of the density of the solvent on the static and dynamic properties of star polymers
- 1. Influence of the density of the solvent on the static and dynamic properties of star polymers
- 1989
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