The Experts below are selected from a list of 143466 Experts worldwide ranked by ideXlab platform
Guillaume Maurin - One of the best experts on this subject based on the ideXlab platform.
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Microscopic Model of the metal organic framework polymer interface a first step toward understanding the compatibility in mixed matrix membranes
ACS Applied Materials & Interfaces, 2016Co-Authors: Rocio Semino, Naseem A Ramsahye, Aziz Ghoufi, Guillaume MaurinAbstract:An innovative computational methodology integrating density functional theory calculations and force field-based molecular dynamics simulations was developed to provide a first Microscopic Model of the interactions at the metal–organic framework (MOF) surface/polymer interface. This was applied to the case of the composite formed by the polymer of intrinsic microporosity, PIM-1, and the zeolitic imidazolate framework, ZIF-8, as a Model system. We found that the structure of the composite at the interface is the result of both the chemical affinity between PIM-1 and ZIF-8 and the rigidity of the polymer. Specifically, there is a preferential interaction between the −CN groups of PIM-1 and the NH terminal functions of the organic linker at the ZIF-8 surface. Additionally, the resulting conformation of the polymer gives rise to interfacial microvoids at the vicinity of the MOF surface. The porosity, rigidity, and density of the interfacial polymer were analyzed and compared to those for the bulk polymer. It ...
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Microscopic Model of the metal organic framework polymer interface a first step toward understanding the compatibility in mixed matrix membranes
ACS Applied Materials & Interfaces, 2016Co-Authors: Rocio Semino, Naseem A Ramsahye, Aziz Ghoufi, Guillaume MaurinAbstract:An innovative computational methodology integrating density functional theory calculations and force field-based molecular dynamics simulations was developed to provide a first Microscopic Model of the interactions at the metal-organic framework (MOF) surface/polymer interface. This was applied to the case of the composite formed by the polymer of intrinsic microporosity, PIM-1, and the zeolitic imidazolate framework, ZIF-8, as a Model system. We found that the structure of the composite at the interface is the result of both the chemical affinity between PIM-1 and ZIF-8 and the rigidity of the polymer. Specifically, there is a preferential interaction between the -CN groups of PIM-1 and the NH terminal functions of the organic linker at the ZIF-8 surface. Additionally, the resulting conformation of the polymer gives rise to interfacial microvoids at the vicinity of the MOF surface. The porosity, rigidity, and density of the interfacial polymer were analyzed and compared to those for the bulk polymer. It was shown that the polymer still feels the impact of the MOF surface even at long distances above 15-20 A. Further, both the polydispersity of the polymer and the flexibility of the MOF surface were revealed to only slightly affect the properties of the MOF/interface. This work, which delivers a Microscopic picture of the MOF surface/polymer interactions at the interface, would lead, in turn, to the understanding of the compatibility in MOF-based mixed-matrix membranes.
Naseem A Ramsahye - One of the best experts on this subject based on the ideXlab platform.
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Microscopic Model of the metal organic framework polymer interface a first step toward understanding the compatibility in mixed matrix membranes
ACS Applied Materials & Interfaces, 2016Co-Authors: Rocio Semino, Naseem A Ramsahye, Aziz Ghoufi, Guillaume MaurinAbstract:An innovative computational methodology integrating density functional theory calculations and force field-based molecular dynamics simulations was developed to provide a first Microscopic Model of the interactions at the metal–organic framework (MOF) surface/polymer interface. This was applied to the case of the composite formed by the polymer of intrinsic microporosity, PIM-1, and the zeolitic imidazolate framework, ZIF-8, as a Model system. We found that the structure of the composite at the interface is the result of both the chemical affinity between PIM-1 and ZIF-8 and the rigidity of the polymer. Specifically, there is a preferential interaction between the −CN groups of PIM-1 and the NH terminal functions of the organic linker at the ZIF-8 surface. Additionally, the resulting conformation of the polymer gives rise to interfacial microvoids at the vicinity of the MOF surface. The porosity, rigidity, and density of the interfacial polymer were analyzed and compared to those for the bulk polymer. It ...
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Microscopic Model of the metal organic framework polymer interface a first step toward understanding the compatibility in mixed matrix membranes
ACS Applied Materials & Interfaces, 2016Co-Authors: Rocio Semino, Naseem A Ramsahye, Aziz Ghoufi, Guillaume MaurinAbstract:An innovative computational methodology integrating density functional theory calculations and force field-based molecular dynamics simulations was developed to provide a first Microscopic Model of the interactions at the metal-organic framework (MOF) surface/polymer interface. This was applied to the case of the composite formed by the polymer of intrinsic microporosity, PIM-1, and the zeolitic imidazolate framework, ZIF-8, as a Model system. We found that the structure of the composite at the interface is the result of both the chemical affinity between PIM-1 and ZIF-8 and the rigidity of the polymer. Specifically, there is a preferential interaction between the -CN groups of PIM-1 and the NH terminal functions of the organic linker at the ZIF-8 surface. Additionally, the resulting conformation of the polymer gives rise to interfacial microvoids at the vicinity of the MOF surface. The porosity, rigidity, and density of the interfacial polymer were analyzed and compared to those for the bulk polymer. It was shown that the polymer still feels the impact of the MOF surface even at long distances above 15-20 A. Further, both the polydispersity of the polymer and the flexibility of the MOF surface were revealed to only slightly affect the properties of the MOF/interface. This work, which delivers a Microscopic picture of the MOF surface/polymer interactions at the interface, would lead, in turn, to the understanding of the compatibility in MOF-based mixed-matrix membranes.
Rocio Semino - One of the best experts on this subject based on the ideXlab platform.
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Microscopic Model of the metal organic framework polymer interface a first step toward understanding the compatibility in mixed matrix membranes
ACS Applied Materials & Interfaces, 2016Co-Authors: Rocio Semino, Naseem A Ramsahye, Aziz Ghoufi, Guillaume MaurinAbstract:An innovative computational methodology integrating density functional theory calculations and force field-based molecular dynamics simulations was developed to provide a first Microscopic Model of the interactions at the metal–organic framework (MOF) surface/polymer interface. This was applied to the case of the composite formed by the polymer of intrinsic microporosity, PIM-1, and the zeolitic imidazolate framework, ZIF-8, as a Model system. We found that the structure of the composite at the interface is the result of both the chemical affinity between PIM-1 and ZIF-8 and the rigidity of the polymer. Specifically, there is a preferential interaction between the −CN groups of PIM-1 and the NH terminal functions of the organic linker at the ZIF-8 surface. Additionally, the resulting conformation of the polymer gives rise to interfacial microvoids at the vicinity of the MOF surface. The porosity, rigidity, and density of the interfacial polymer were analyzed and compared to those for the bulk polymer. It ...
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Microscopic Model of the metal organic framework polymer interface a first step toward understanding the compatibility in mixed matrix membranes
ACS Applied Materials & Interfaces, 2016Co-Authors: Rocio Semino, Naseem A Ramsahye, Aziz Ghoufi, Guillaume MaurinAbstract:An innovative computational methodology integrating density functional theory calculations and force field-based molecular dynamics simulations was developed to provide a first Microscopic Model of the interactions at the metal-organic framework (MOF) surface/polymer interface. This was applied to the case of the composite formed by the polymer of intrinsic microporosity, PIM-1, and the zeolitic imidazolate framework, ZIF-8, as a Model system. We found that the structure of the composite at the interface is the result of both the chemical affinity between PIM-1 and ZIF-8 and the rigidity of the polymer. Specifically, there is a preferential interaction between the -CN groups of PIM-1 and the NH terminal functions of the organic linker at the ZIF-8 surface. Additionally, the resulting conformation of the polymer gives rise to interfacial microvoids at the vicinity of the MOF surface. The porosity, rigidity, and density of the interfacial polymer were analyzed and compared to those for the bulk polymer. It was shown that the polymer still feels the impact of the MOF surface even at long distances above 15-20 A. Further, both the polydispersity of the polymer and the flexibility of the MOF surface were revealed to only slightly affect the properties of the MOF/interface. This work, which delivers a Microscopic picture of the MOF surface/polymer interactions at the interface, would lead, in turn, to the understanding of the compatibility in MOF-based mixed-matrix membranes.
Markus Axer - One of the best experts on this subject based on the ideXlab platform.
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a jones matrix formalism for simulating three dimensional polarized light imaging of brain tissue
Journal of the Royal Society Interface, 2015Co-Authors: Miriam Menzel, K Michielsen, H De Raedt, Julia Reckfort, Katrin Amunts, Markus AxerAbstract:The neuroimaging technique three-dimensional polarized light imaging (3D-PLI) provides a high-resolution reconstruction of nerve fibres in human post-mortem brains. The orientations of the fibres are derived from birefringence measurements of histological brain sections assuming that the nerve fibres—consisting of an axon and a surrounding myelin sheath—are uniaxial birefringent and that the measured optic axis is oriented in the direction of the nerve fibres (macroscopic Model). Although experimental studies support this assumption, the molecular structure of the myelin sheath suggests that the birefringence of a nerve fibre can be described more precisely by multiple optic axes oriented radially around the fibre axis (Microscopic Model). In this paper, we compare the use of the macroscopic and the Microscopic Model for simulating 3D-PLI by means of the Jones matrix formalism. The simulations show that the macroscopic Model ensures a reliable estimation of the fibre orientations as long as the polarimeter does not resolve structures smaller than the diameter of single fibres. In the case of fibre bundles, polarimeters with even higher resolutions can be used without losing reliability. When taking the myelin density into account, the derived fibre orientations are considerably improved.
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a jones matrix formalism for simulating three dimensional polarized light imaging of brain tissue
arXiv: Medical Physics, 2015Co-Authors: Miriam Menzel, K Michielsen, H De Raedt, Julia Reckfort, Katrin Amunts, Markus AxerAbstract:The neuroimaging technique three-dimensional polarized light imaging (3D-PLI) provides a high-resolution reconstruction of nerve fibres in human post-mortem brains. The orientations of the fibres are derived from birefringence measurements of histological brain sections assuming that the nerve fibres - consisting of an axon and a surrounding myelin sheath - are uniaxial birefringent and that the measured optic axis is oriented in direction of the nerve fibres (macroscopic Model). Although experimental studies support this assumption, the molecular structure of the myelin sheath suggests that the birefringence of a nerve fibre can be described more precisely by multiple optic axes oriented radially around the fibre axis (Microscopic Model). In this paper, we compare the use of the macroscopic and the Microscopic Model for simulating 3D-PLI by means of the Jones matrix formalism. The simulations show that the macroscopic Model ensures a reliable estimation of the fibre orientations as long as the polarimeter does not resolve structures smaller than the diameter of single fibres. In the case of fibre bundles, polarimeters with even higher resolutions can be used without losing reliability. When taking the myelin density into account, the derived fibre orientations are considerably improved.
Aziz Ghoufi - One of the best experts on this subject based on the ideXlab platform.
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Microscopic Model of the metal organic framework polymer interface a first step toward understanding the compatibility in mixed matrix membranes
ACS Applied Materials & Interfaces, 2016Co-Authors: Rocio Semino, Naseem A Ramsahye, Aziz Ghoufi, Guillaume MaurinAbstract:An innovative computational methodology integrating density functional theory calculations and force field-based molecular dynamics simulations was developed to provide a first Microscopic Model of the interactions at the metal–organic framework (MOF) surface/polymer interface. This was applied to the case of the composite formed by the polymer of intrinsic microporosity, PIM-1, and the zeolitic imidazolate framework, ZIF-8, as a Model system. We found that the structure of the composite at the interface is the result of both the chemical affinity between PIM-1 and ZIF-8 and the rigidity of the polymer. Specifically, there is a preferential interaction between the −CN groups of PIM-1 and the NH terminal functions of the organic linker at the ZIF-8 surface. Additionally, the resulting conformation of the polymer gives rise to interfacial microvoids at the vicinity of the MOF surface. The porosity, rigidity, and density of the interfacial polymer were analyzed and compared to those for the bulk polymer. It ...
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Microscopic Model of the metal organic framework polymer interface a first step toward understanding the compatibility in mixed matrix membranes
ACS Applied Materials & Interfaces, 2016Co-Authors: Rocio Semino, Naseem A Ramsahye, Aziz Ghoufi, Guillaume MaurinAbstract:An innovative computational methodology integrating density functional theory calculations and force field-based molecular dynamics simulations was developed to provide a first Microscopic Model of the interactions at the metal-organic framework (MOF) surface/polymer interface. This was applied to the case of the composite formed by the polymer of intrinsic microporosity, PIM-1, and the zeolitic imidazolate framework, ZIF-8, as a Model system. We found that the structure of the composite at the interface is the result of both the chemical affinity between PIM-1 and ZIF-8 and the rigidity of the polymer. Specifically, there is a preferential interaction between the -CN groups of PIM-1 and the NH terminal functions of the organic linker at the ZIF-8 surface. Additionally, the resulting conformation of the polymer gives rise to interfacial microvoids at the vicinity of the MOF surface. The porosity, rigidity, and density of the interfacial polymer were analyzed and compared to those for the bulk polymer. It was shown that the polymer still feels the impact of the MOF surface even at long distances above 15-20 A. Further, both the polydispersity of the polymer and the flexibility of the MOF surface were revealed to only slightly affect the properties of the MOF/interface. This work, which delivers a Microscopic picture of the MOF surface/polymer interactions at the interface, would lead, in turn, to the understanding of the compatibility in MOF-based mixed-matrix membranes.
