Search Results - "Ramsahye, N. A."

An Explanation for the Very Large Breathing Effect of a Metal-Organic Framework during CO2 Adsorption by Serre, C., Bourrelly, S., Vimont, A., Ramsahye, N. A., Maurin, G., Llewellyn, P. L., Daturi, M., Filinchuk, Y., Leynaud, O., Barnes, P., Férey, G.

“…The unusual adsorption behavior of CO2 in a nanoporous hybrid metal– organic solid is discussed (see figure). The results indicate that the gas…”
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Exploration of the Long-Chain N-Alkanes Adsorption and Diffusion in the MOF-Type MIL-47 (V) Material by Combining Experimental and Molecular Simulation Tools by Déroche, I, Rives, S, Trung, T, Yang, Q, Ghoufi, A, Ramsahye, N. A, Trens, P, Fajula, F, Devic, T, Serre, C, Férey, G, Jobic, H, Maurin, G

“…The adsorption properties of linear long chain alkanes (from n-pentane to n-nonane) within the rigid MOF MIL-47 (V) have been explored by combining gravimetry…”
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Understanding the origins of metal-organic framework/polymer compatibility by Semino, R, Moreton, J C, Ramsahye, N A, Cohen, S M, Maurin, G

“…The microscopic interfacial structures for a series of metal-organic framework/polymer composites consisting of the Zr-based UiO-66 coupled with different…”
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Adsorption and Diffusion of Light Hydrocarbons in UiO-66(Zr): A Combination of Experimental and Modeling Tools by Ramsahye, N. A, Gao, J, Jobic, H, Llewellyn, P. L, Yang, Q, Wiersum, A. D, Koza, M. M, Guillerm, V, Serre, C, Zhong, C. L, Maurin, G

“…The concentration dependence of the self-diffusivity of short-chain linear alkanes in the narrow window type metal–organic framework (MOF) UiO-66(Zr) has been…”
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Diffusion of H2, CO2, and Their Mixtures in the Porous Zirconium Based Metal–Organic Framework MIL-140A(Zr): Combination of Quasi-Elastic Neutron Scattering Measurements and Molecular Dynamics Simulations by Prakash, M, Jobic, H, Ramsahye, N. A, Nouar, F, Damasceno Borges, D, Serre, C, Maurin, G

“…The diffusivity of H2 and CO2 in the small pore Zr based metal–organic framework (MOF) MIL-140A­(Zr) has been evaluated using a combination of quasi-elastic…”
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Probing the Adsorption Sites for CO2 in Metal Organic Frameworks Materials MIL-53 (Al, Cr) and MIL-47 (V) by Density Functional Theory by Ramsahye, N. A, Maurin, G, Bourrelly, S, Llewellyn, P. L, Serre, C, Loiseau, T, Devic, T, Férey, G

“…A comprehensive DFT study of the possible CO2 adsorption geometries in the MIL-53 (Al, Cr) and MIL-47 hybrid organic−inorganic materials has been performed, as…”
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Adsorption of Small Molecules in the Porous Zirconium-Based Metal Organic Framework MIL-140A (Zr): A Joint Computational-Experimental Approach by Vieira Soares, C, Damasceno Borges, D, Wiersum, A, Martineau, C, Nouar, F, Llewellyn, P. L, Ramsahye, N. A, Serre, C, Maurin, G, Leitão, A. A

“…The adsorption of small molecules (CO2, CO, H2, CH4, and N2) in a small pore zirconium terephthalate MOF was explored by combining quantum and…”
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Diffusion of H-2, CO2, and Their Mixtures in the Porous Zirconium Based Metal Organic Framework MIL-140A(Zr): Combination of Quasi-Elastic Neutron Scattering Measurements and Molecular Dynamics Simulations by Prakash, M., Jobic, H., Ramsahye, N. A., Nouar, F., Borges, D. D., Serre, C., Maurin, G.

“…The diffusivity of H-2 and CO2 in the small pore Zr based metalorganic framework (MOF) MIL-140A(Zr) has been evaluated using a combination of quasi-elastic…”
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Understanding the origins of metal-organic framework/polymer compatibilityElectronic supplementary information (ESI) available: Experimental and computational details. See DOI: 10.1039/c7sc04152g by Semino, R, Moreton, J. C, Ramsahye, N. A, Cohen, S. M, Maurin, G

“…The microscopic interfacial structures for a series of metal-organic framework/polymer composites consisting of the Zr-based UiO-66 coupled with different…”
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Understanding the origins of metal–organic framework/polymer compatibility† †Electronic supplementary information (ESI) available: Experimental and computational details. See DOI: 10.1039/c7sc04152g by Semino, R., Moreton, J. C., Ramsahye, N. A., Cohen, S. M., Maurin, G.

“…The microscopic interfacial structures for a series of metal–organic frameworks (MOFs)/polymer composites consisting of the Zr-based UiO-66 coupled with…”
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Diffusion of H 2 , CO 2 , and Their Mixtures in the Porous Zirconium Based Metal–Organic Framework MIL-140A(Zr): Combination of Quasi-Elastic Neutron Scattering Measurements and Molecular Dynamics Simulations by Prakash, M., Jobic, H., Ramsahye, N. A., Nouar, F., Damasceno Borges, D., Serre, C., Maurin, G.

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Computational exploration of the gas adsorption on the iron tetracarboxylate metal-organic framework MIL-102 by Damasceno Borges, D., Prakash, M., Ramsahye, N.A., Llewellyn, P.L., Surblé, S., Horcajada, P., Serre, C., Maurin, G.

“…Density functional theory calculations have been combined with forcefield-based grand canonical Monte Carlo simulations to explore the adsorption of CO 2 , N 2…”
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Probing the Adsorption Sites for CO 2 in Metal Organic Frameworks Materials MIL-53 (Al, Cr) and MIL-47 (V) by Density Functional Theory by Ramsahye, N. A., Maurin, G., Bourrelly, S., Llewellyn, P. L., Serre, C., Loiseau, T., Devic, T., Férey, G.

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Charge distribution in metal organic framework materials: transferability to a preliminary molecular simulation study of the CO(2) adsorption in the MIL-53 (Al) system by Ramsahye, N A, Maurin, G, Bourrelly, S, Llewellyn, P, Loiseau, T, Ferey, G

“…Density functional theory calculations have been performed in order to extract the charge distribution in the aluminium-containing MIL-53 structure, to allow…”
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An Explanation for the Very Large Breathing Effect of a Metal–Organic Framework during CO 2 Adsorption by Serre, C., Bourrelly, S., Vimont, A., Ramsahye, N. A., Maurin, G., Llewellyn, P. L., Daturi, M., Filinchuk, Y., Leynaud, O., Barnes, P., Férey, G.

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Cation Mobility and the Sorption of Chloroform in Zeolite NaY:  Molecular Dynamics Study by Ramsahye, Naseem A, Bell, Robert G

“…Molecular dynamics simulations at temperatures of 270, 330, and 390 K have been carried out to address the question of cation migration upon chloroform…”
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Molecular simulation of framework materials by Borges, DDamasceno, Prakash, M, Ramsahye, NA, Llewellyn, P L, Surble, S, Horcajada, P, Serre, C, Maurin, G

“…Density functional theory calculations have been combined with forcefield-based grand canonical Monte Carlo simulations to explore the adsorption of CO sub(2),…”
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Methyltrioxorhenium Interactions with Lewis Acid Sites of an Amorphous Silica−Alumina by Moses, Anthony W, Ramsahye, Naseem A, Raab, Christina, Leifeste, Heather D, Chattopadhyay, Swarup, Chmelka, Bradley F, Eckert, Juergen, Scott, Susannah L

“…Deposition of CH3ReO3 onto the dehydrated surface of an amorphous silica−alumina (Si/Al = 4.8) generates a catalyst for olefin metathesis, although CH3ReO3…”
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Molecular Modelling of Helix Stability in Carrageenans by Ramsahye, Naseem A., Howlin, Brendan J.

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