Search Results - "Franco, Luis F.M."

Modeling of physical properties and vapor – liquid equilibrium of ethylene and ethylene mixtures with equations of state by Nikolaidis, Ilias K., Franco, Luis F.M., Vechot, Luc N., Economou, Ioannis G.

“…Ethylene (C2H4) is one of the most important compounds for the chemical and petrochemical industry, since it has found extensive use in the production of…”
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A model to predict adsorption of mixtures coupled with SAFT-VR Mie Equation of state by Araújo, Isa S., Franco, Luís F.M.

“…We extend the Statistical Associating Fluid Theory for a Mie potential with a Variable Range (SAFT-VR Mie) equation of state for the prediction of…”
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New Thermodynamic Approach for Nonspherical Molecules Based on a Perturbation Theory for Ellipsoids by Lopes, Joyce T, M. Franco, Luís F

“…We propose a new thermodynamic approach for nonspherical molecules by applying a perturbation theory in which an anisotropic intermolecular potential, the hard…”
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Thermophysical properties of supercritical H 2 from Molecular Dynamics simulations by Bartolomeu, Rodrigo A.C., Franco, Luís F.M.

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Molecular Dynamics Simulation of n‑Alkanes and CO2 Confined by Calcite Nanopores by Santos, Mirella S, Franco, Luís F. M, Castier, Marcelo, Economou, Ioannis G

“…Recent advances on the recovery of oil and gas from shale and tight reservoirs have put in focus the need for a better understanding of the behavior of fluids…”
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The role of cross-association between carbon dioxide and hydrogen sulfide using the SAFT-VR Mie equation of state by Gonçalves, André F., Castier, Marcelo, Franco, Luís F.M.

“…One of the advantages of the contemporary, statistical-mechanical-based equations of state is the possibility of connecting molecular information to…”
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Thermophysical properties of supercritical H2 from Molecular Dynamics simulations by Bartolomeu, Rodrigo A.C., Franco, Luís F.M.

“…The ability to predict thermophysical properties of molecular hydrogen with high accuracy, especially at high pressures, is crucial to design and to operate…”
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Capillary condensation: Limitations of the multicomponent potential theory of adsorption (MPTA) by Gonçalves, André F., Castier, Marcelo, Franco, Luís F.M.

“…Molecular simulation and classical density functional theory (DFT) are known to reproduce the main effects of confinement on transport and phase equilibrium…”
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A possible way to explicitly account for different molecular geometries with an equation of state by Lopes, Joyce T., Franco, Luís F.M.

“…Different molecular geometries are determinant to condensed phases structures, and to the thermodynamic behavior. To take into consideration the nonsphericity…”
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Prediction of isochoric heat capacity: Discrete versus continuous potentials by Lopes, Joyce T., Franco, Luís F.M.

“…Prediction of derivative properties, such as the isochoric heat capacity, remains a real challenge for equations of state. Molecular-based equations of state…”
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Adsorption in a centrifugal field: A thermodynamic analysis by Gonçalves, André F., Franco, Luís F.M., Castier, Marcelo

“…External fields such as gravitational, centrifugal or electrical fields lead to an uneven spatial distribution of the chemical compounds of a system. In this…”
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Surface and confinement effects on the self-diffusion coefficients for methane-ethane mixtures within calcite nanopores by Spera, Marcelle B.M., Franco, Luís F.M.

“…The study of transport properties of unconventional oil reservoirs such as shale gas is crucial to optimize production, enhance oil extraction, and decrease…”
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Thermodiffusion of CO2 in Water by Nonequilibrium Molecular Dynamics Simulations by Coelho, Felipe M., Franco, Luís F. M., Firoozabadi, Abbas

“…The components of a fluid mixture may segregate due to the Soret effect, a coupling phenomenon in which mass flux can be induced by a thermal gradient. In this…”
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Isochoric heat capacity of confined fluids: The effect of pore width by Nobre, Natália E.L., Franco, Luís F.M.

“…The confinement in nanospaces alters the thermophysical properties of the confined fluid due to the interaction forces between the solid wall and the fluid…”
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Modeling confined fluids with the multicomponent potential theory of adsorption and the SAFT-VR Mie equation of state by AlYazidi, Ahmed, Franco, Luís F.M., Economou, Ioannis G., Castier, Marcelo

“…In this work, the SAFT-VR Mie equation of state is used in conjunction with the Dubinin-Radushkevich-Astakhov (DRA) and Steele potentials, according to the…”
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Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies by Tsimpanogiannis, Ioannis N., Moultos, Othonas A., Franco, Luís F. M., Spera, Marcelle B. de M., Erdős, Máté, Economou, Ioannis G.

“…We present a detailed overview of classical molecular simulation studies examining the self-diffusion coefficient of water. The self-diffusion coefficient is…”
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On the conversion of the confined ideal gas distribution between the canonical and the grand canonical ensembles by Gonçalves, André F., Franco, Luís F.M.

“…In this short communication, we show that the analytical solution for the single-particle density of a confined ideal gas within the grand canonical ensemble…”
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Statistical Mechanical Model for Adsorption Coupled with SAFT-VR Mie Equation of State by Franco, Luís F. M, Economou, Ioannis G, Castier, Marcelo

“…We extend the SAFT-VR Mie equation of state to calculate adsorption isotherms by considering explicitly the residual energy due to the confinement effect…”
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Diffusion of fluids confined in carbonate minerals: A molecular dynamics simulation study for carbon dioxide and methane–ethane mixture within calcite by Spera, Marcelle B.M., Braga, Flávia N., Bartolomeu, Rodrigo A.C., Economou, Ioannis G., Franco, Luís F.M.

“…The ability to calculate how different compounds diffuse within mesoporous structures is paramount for a number of applications in the oil & gas sector, from…”
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The effect of thermal gradients on adsorption by Spera, Marcelle B.M., Franco, Luís F.M.

“…•The effect of geothermal gradients is studied with molecular dynamics simulations.•The adsorption behavior is counterintuitively altered by the application of…”
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