The Experts below are selected from a list of 6408 Experts worldwide ranked by ideXlab platform
John H. Petropoulos - One of the best experts on this subject based on the ideXlab platform.
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Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for Hydrocarbon Separation
Fluid Phase Equilibria, 2005Co-Authors: Ioannis G. Economou, Vasilios S. Melissas, Doros N. Theodorou, Vasilios E. Raptis, John Petrou, John H. PetropoulosAbstract:Molecular dynamics simulation is used to model the microscopic structure (free volume in particular) and thermodynamic properties of a silicon-containing rubbery polymer that exhibits promising membrane properties for Hydrocarbon Separation. For this purpose, an accurate united atom force field is developed based on density functional theory calculations. Furthermore, molecular simulation is used to model the solubility and diffusivity of various n-alkanes in the polymer. Overall, the agreement between experimental data and simulation results is very satisfactory. (c) 2004 Elsevier B.V. All rights reserved
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Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for Hydrocarbon Separation
Fluid Phase Equilibria, 2004Co-Authors: Ioannis G. Economou, Vasilios Raptis, Vasilios S. Melissas, Doros N. Theodorou, John K. Petrou, John H. PetropoulosAbstract:Molecular dynamics simulation is used to model the microscopic structure (free volume in particular) and thermodynamic properties of a silicon-containing rubbery polymer that exhibits promising membrane properties for Hydrocarbon Separation. For this purpose, an accurate united atom force field is developed based on density functional theory calculations. Furthermore, molecular simulation is used to model the solubility and diffusivity of various n-alkanes in the polymer. Overall, the agreement between experimental data and simulation results is very satisfactory.
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Molecular Dynamics Simulation of Structure and Thermodynamic Properties of Poly(dimethylsilamethylene) and Hydrocarbon Solubility Therein: Toward the Development of Novel Membrane Materials for Hydrocarbon Separation
Macromolecules, 2004Co-Authors: Vasilios Raptis, Ioannis G. Economou, Doros N. Theodorou, John K. Petrou, John H. PetropoulosAbstract:Molecular dynamics simulation is used to model the structure and thermodynamic properties of a novel rubbery polymer with promising membrane properties for Hydrocarbon Separation. A realistic united atom force field is developed based on extensive density functional theory quantum mechanics calculations for a model dimer and volumetric data at various temperatures and pressures. Both a constant bond length and a flexible bond length model are examined. Well-equilibrated structures of the polymer melt at various conditions are used to evaluate numerous thermodynamic properties, such as the isothermal compressibility, thermal expansion coefficient, and cohesive energy density, and structural properties, including intra- and intermolecular distribution functions and the static structure factor. The microscopic structure of the free volume of the polymer matrix and its evolution with time affects the diffusion of penetrant molecules considerably; they are calculated accurately using the Greenfield and Theodor...
Thirumaleshwara S. G. Bhat - One of the best experts on this subject based on the ideXlab platform.
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Potential adsorbent for light Hydrocarbon Separation: Role of SBA-15 framework porosity
Chemistry of Materials, 2003Co-Authors: Bharat L. Newalkar, Nettem V. Choudary, Uday T. Turaga, R. P. Vijayalakshmi, Prakash Kumar, S. Komarneni, Thirumaleshwara S. G. BhatAbstract:Samples of mesoporous silica SBA-15 with and without controlled framework microporosity were prepared under microwave hydrothermal conditions. These samples were evaluated for their ability to separate ethane and ethylene by obtaining their equilibrium adsorption isotherms using volumetric adsorption at 303 and 323 K, respectively. The data obtained were analyzed using the Langmuir−Freundlich adsorption isotherm model. Although the mesoporous silica samples showed a higher adsorption capacity for ethylene, it was found to decrease upon reduction in the adsorbent's framework microporosity. Likewise, the isosteric heats of adsorption estimated by the Clausius−Clapeyron equation are higher for ethylene as compared to those for ethane and were also found to depend on framework microporosity. The sample with higher microporosity displayed strong affinity for ethylene and is comparable with those reported for π-complexation-based systems. This affinity was observed to weaken on the sample with lower microporosi...
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Exploring the Potential of Mesoporous Silica, SBA-15, as an Adsorbent for Light Hydrocarbon Separation
Chemistry of Materials, 2002Co-Authors: Bharat L. Newalkar, Nettem V. Choudary, Prakash Kumar, Sridhar Komarneni, Thirumaleshwara S. G. BhatAbstract:Equilibrium adsorption isotherms for methane, ethane, ethylene, acetylene, propane, and propylene have been measured for the first time on mesoporous silica, SBA-15, and the data are analyzed by using the Langmuir−Freundlich adsorption isotherm model. The adsorption capacities for ethylene and propylene are found to be higher than those for corresponding alkanes. Likewise, adsorption of acetylene is more pronounced as compared to ethylene. The isosteric heats of adsorption for various adsorbates estimated by the Clausius−Clapeyron equation are higher for olefins and acetylene and are comparable with those reported for π-complexation based systems. Such a trend has in turn suggested a higher affinity of SBA-15 framework for alkenes over corresponding alkanes, which has been examined in terms of the textural characteristics of SBA-15. It is suggested that SBA-15 can potentially be a good adsorbent for Separation of light Hydrocarbons.
Ioannis G. Economou - One of the best experts on this subject based on the ideXlab platform.
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Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for Hydrocarbon Separation
Fluid Phase Equilibria, 2005Co-Authors: Ioannis G. Economou, Vasilios S. Melissas, Doros N. Theodorou, Vasilios E. Raptis, John Petrou, John H. PetropoulosAbstract:Molecular dynamics simulation is used to model the microscopic structure (free volume in particular) and thermodynamic properties of a silicon-containing rubbery polymer that exhibits promising membrane properties for Hydrocarbon Separation. For this purpose, an accurate united atom force field is developed based on density functional theory calculations. Furthermore, molecular simulation is used to model the solubility and diffusivity of various n-alkanes in the polymer. Overall, the agreement between experimental data and simulation results is very satisfactory. (c) 2004 Elsevier B.V. All rights reserved
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Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for Hydrocarbon Separation
Fluid Phase Equilibria, 2004Co-Authors: Ioannis G. Economou, Vasilios Raptis, Vasilios S. Melissas, Doros N. Theodorou, John K. Petrou, John H. PetropoulosAbstract:Molecular dynamics simulation is used to model the microscopic structure (free volume in particular) and thermodynamic properties of a silicon-containing rubbery polymer that exhibits promising membrane properties for Hydrocarbon Separation. For this purpose, an accurate united atom force field is developed based on density functional theory calculations. Furthermore, molecular simulation is used to model the solubility and diffusivity of various n-alkanes in the polymer. Overall, the agreement between experimental data and simulation results is very satisfactory.
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Molecular Dynamics Simulation of Structure and Thermodynamic Properties of Poly(dimethylsilamethylene) and Hydrocarbon Solubility Therein: Toward the Development of Novel Membrane Materials for Hydrocarbon Separation
Macromolecules, 2004Co-Authors: Vasilios Raptis, Ioannis G. Economou, Doros N. Theodorou, John K. Petrou, John H. PetropoulosAbstract:Molecular dynamics simulation is used to model the structure and thermodynamic properties of a novel rubbery polymer with promising membrane properties for Hydrocarbon Separation. A realistic united atom force field is developed based on extensive density functional theory quantum mechanics calculations for a model dimer and volumetric data at various temperatures and pressures. Both a constant bond length and a flexible bond length model are examined. Well-equilibrated structures of the polymer melt at various conditions are used to evaluate numerous thermodynamic properties, such as the isothermal compressibility, thermal expansion coefficient, and cohesive energy density, and structural properties, including intra- and intermolecular distribution functions and the static structure factor. The microscopic structure of the free volume of the polymer matrix and its evolution with time affects the diffusion of penetrant molecules considerably; they are calculated accurately using the Greenfield and Theodor...
Bharat L. Newalkar - One of the best experts on this subject based on the ideXlab platform.
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Potential adsorbent for light Hydrocarbon Separation: Role of SBA-15 framework porosity
Chemistry of Materials, 2003Co-Authors: Bharat L. Newalkar, Nettem V. Choudary, Uday T. Turaga, R. P. Vijayalakshmi, Prakash Kumar, S. Komarneni, Thirumaleshwara S. G. BhatAbstract:Samples of mesoporous silica SBA-15 with and without controlled framework microporosity were prepared under microwave hydrothermal conditions. These samples were evaluated for their ability to separate ethane and ethylene by obtaining their equilibrium adsorption isotherms using volumetric adsorption at 303 and 323 K, respectively. The data obtained were analyzed using the Langmuir−Freundlich adsorption isotherm model. Although the mesoporous silica samples showed a higher adsorption capacity for ethylene, it was found to decrease upon reduction in the adsorbent's framework microporosity. Likewise, the isosteric heats of adsorption estimated by the Clausius−Clapeyron equation are higher for ethylene as compared to those for ethane and were also found to depend on framework microporosity. The sample with higher microporosity displayed strong affinity for ethylene and is comparable with those reported for π-complexation-based systems. This affinity was observed to weaken on the sample with lower microporosi...
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Exploring the Potential of Mesoporous Silica, SBA-15, as an Adsorbent for Light Hydrocarbon Separation
Chemistry of Materials, 2002Co-Authors: Bharat L. Newalkar, Nettem V. Choudary, Prakash Kumar, Sridhar Komarneni, Thirumaleshwara S. G. BhatAbstract:Equilibrium adsorption isotherms for methane, ethane, ethylene, acetylene, propane, and propylene have been measured for the first time on mesoporous silica, SBA-15, and the data are analyzed by using the Langmuir−Freundlich adsorption isotherm model. The adsorption capacities for ethylene and propylene are found to be higher than those for corresponding alkanes. Likewise, adsorption of acetylene is more pronounced as compared to ethylene. The isosteric heats of adsorption for various adsorbates estimated by the Clausius−Clapeyron equation are higher for olefins and acetylene and are comparable with those reported for π-complexation based systems. Such a trend has in turn suggested a higher affinity of SBA-15 framework for alkenes over corresponding alkanes, which has been examined in terms of the textural characteristics of SBA-15. It is suggested that SBA-15 can potentially be a good adsorbent for Separation of light Hydrocarbons.
Doros N. Theodorou - One of the best experts on this subject based on the ideXlab platform.
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Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for Hydrocarbon Separation
Fluid Phase Equilibria, 2005Co-Authors: Ioannis G. Economou, Vasilios S. Melissas, Doros N. Theodorou, Vasilios E. Raptis, John Petrou, John H. PetropoulosAbstract:Molecular dynamics simulation is used to model the microscopic structure (free volume in particular) and thermodynamic properties of a silicon-containing rubbery polymer that exhibits promising membrane properties for Hydrocarbon Separation. For this purpose, an accurate united atom force field is developed based on density functional theory calculations. Furthermore, molecular simulation is used to model the solubility and diffusivity of various n-alkanes in the polymer. Overall, the agreement between experimental data and simulation results is very satisfactory. (c) 2004 Elsevier B.V. All rights reserved
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Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for Hydrocarbon Separation
Fluid Phase Equilibria, 2004Co-Authors: Ioannis G. Economou, Vasilios Raptis, Vasilios S. Melissas, Doros N. Theodorou, John K. Petrou, John H. PetropoulosAbstract:Molecular dynamics simulation is used to model the microscopic structure (free volume in particular) and thermodynamic properties of a silicon-containing rubbery polymer that exhibits promising membrane properties for Hydrocarbon Separation. For this purpose, an accurate united atom force field is developed based on density functional theory calculations. Furthermore, molecular simulation is used to model the solubility and diffusivity of various n-alkanes in the polymer. Overall, the agreement between experimental data and simulation results is very satisfactory.
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Molecular Dynamics Simulation of Structure and Thermodynamic Properties of Poly(dimethylsilamethylene) and Hydrocarbon Solubility Therein: Toward the Development of Novel Membrane Materials for Hydrocarbon Separation
Macromolecules, 2004Co-Authors: Vasilios Raptis, Ioannis G. Economou, Doros N. Theodorou, John K. Petrou, John H. PetropoulosAbstract:Molecular dynamics simulation is used to model the structure and thermodynamic properties of a novel rubbery polymer with promising membrane properties for Hydrocarbon Separation. A realistic united atom force field is developed based on extensive density functional theory quantum mechanics calculations for a model dimer and volumetric data at various temperatures and pressures. Both a constant bond length and a flexible bond length model are examined. Well-equilibrated structures of the polymer melt at various conditions are used to evaluate numerous thermodynamic properties, such as the isothermal compressibility, thermal expansion coefficient, and cohesive energy density, and structural properties, including intra- and intermolecular distribution functions and the static structure factor. The microscopic structure of the free volume of the polymer matrix and its evolution with time affects the diffusion of penetrant molecules considerably; they are calculated accurately using the Greenfield and Theodor...