2010

On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals

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N. E. R. Zimmermann, B. Smit, and F. J. Keil, On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals J. Phys. Chem. C 114 (1), 300 (2010) http://dx.doi.org/10.1021/jp904267a


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Towards an understanding of membrane- mediated protein–protein interactions

M. Yiannourakou, L. Marsella, F. d. Meyer, and B. Smit, Towards an understanding of membrane- mediated protein–protein interactions Faraday Discuss. 144, 359 (2010) http://dx.doi.org/10.1039/b902190f

Abstract:  We propose a computational framework to study the lipid -mediated clustering of integral membrane proteins . …

Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous

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K. Theisen, B. Smit, and M. Haranczyk, Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials J. Chem Inf. Model. 50 (4), 461 (2010) http://dx.doi.org/10.1021/ci900451v

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Theoretical Simulation of n-Alkane Cracking on Zeolites

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J. A. Swisher, N. Hansen, T. Maesen, F. J. Keil, B. Smit, and A. T. Bell, Theoretical Simulation of n-Alkane Cracking on Zeolites J. Phys. Chem. C 114 (22), 10229 (2010) http://dx.doi.org/10.1021/jp101262y

Abstract: The kinetics of alkane cracking in zeolites MFI and FAU have been simulated theoretically from first principles. …

Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves

B. Smit, Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves in From Zeolites to Porous Mof Materials - the 40th Anniversary of International Zeolite Conference, Proceedings of the 15th International Zeolite Conference, edited by R. …

Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule

J. M. Rodgers, M. Webb, and B. Smit, Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule J. Chem. Phys. 132 (6) (2010) http://dx.doi.org/10.1063/1.3314289

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Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride

jp-2009-11337f_0012

Z. P. Liu, T. Chen, A. Bell, and B. Smit, Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride J. Phys. Chem. B 114 (13), 4572 (2010) http://dx.doi.org/10.1021/jp911337f

Abstract We have developed a united atom (UA) nonpolarizable force field for 1-alkyl-3-methyl-imidazolium chloride ([Cnmim][Cl], n = 1, 2, 4, 6, 8), a potential solvent for the pretreatment of lignocellulosic biomass. …

Molecular Simulation Studies of Separation of CO2/N-2, CO2/CH4, and CH4/N-2 by ZIFs

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B. Liu and B. Smit, Molecular Simulation Studies of Separation of CO2/N-2, CO2/CH4, and CH4/N-2 by ZIFs J. Phys. Chem. C 114 (18), 8515 (2010) http://dx.doi.org/10.1021/jp101531m

Abstract In this work, molecular simulations were performed to evaluate the separation performance of two typical zeolitic imidazolate frameworks (ZIFs), ZIF-68 and ZIF-69, for CO2/N2, CO2/CH4, and CH4/N2 mixtures. …

Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations

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J. H. Lan, D. P. Cao, W. C. Wang, and B. Smit, 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

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F. J. M. de Meyer, J. M. Rodgers, T. F. Willems, and B. Smit, Molecular Simulation of the Effect of Cholesterol on Lipid-Mediated Protein-Protein Interactions Biophys. J. 99 (11), 3629 (2010) http://dx.doi.org/10.1016/j.bpj.2010.09.030

Molecular Simulation of the DMPC-Cholesterol Phase Diagram

jp-2010-03903s_0012

F. J. M. de Meyer, A. Benjamini, J. M. Rodgers, Y. Misteli, and B. Smit, Molecular Simulation of the DMPC-Cholesterol Phase Diagram J. Phys. Chem. B 114 (32), 10451 (2010) http://dx.doi.org/10.1021/jp103903s


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Carbon Dioxide Capture: Prospects for New Materials

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D. M. D'Alessandro, B. Smit, and J. R. Long, Carbon Dioxide Capture: Prospects for New Materials Angew. Chem.-Int. Edit. 49 (35), 6058 (2010) http://dx.doi.org/10.1002/anie.201000431

Abstract: Getting CO2 under control: This Review highlights the challenges for carbon capture and storage technologies which have been proposed to reduce CO2 emissions from large point sources. …

Abscheidung von Kohlendioxid: Perspektiven für neue Materialien

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D. M. D'Alessandro, B. Smit, and J. R. Long, Abscheidung von Kohlendioxid: Perspektiven für neue Materialien 122 (35), 6194 (2010) http://dx.doi.org/10.1002/ange.201000431

Der stark ansteigende Kohlendioxidgehalt in der Atmosphäre ist eines der drängendsten Umweltprobleme unserer Zeit. …

Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study

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T. Chen, M. Chidambaram, Z. P. Lin, B. Smit, and A. T. Bell, Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study


© Berend Smit 2019