Self-diffusion coefficients of methane/n-hexane mixtures at high pressures: An evaluation of the finite-size effect and a comparison of force fields von dos Santos, Thiago J.P., Abreu, Charlles R.A., Horta, Bruno A.C., Tavares, Frederico W.

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Thermodynamics of fluid-phase equilibria for standard chemical engineering operations von Prausnitz, John M., Tavares, Frederico W.

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Phase equilibrium of fluids confined in porous media from an extended Peng–Robinson equation of state von Travalloni, Leonardo, Castier, Marcelo, Tavares, Frederico W.

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Methane/nitrogen separation through pressure swing adsorption process from nitrogen-rich streams von Sant Anna, Hermes R., Barreto, Amaro G., Tavares, Frederico W., do Nascimento, Jaílton F.

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Interaction Between Endocrine Disruptors and Polyethylene Nanoplastic by Molecular Dynamics Simulations von Oliveira, Yamara Matos, Vernin, Nathalia Salles, Zhang, Yong, Maginn, Edward, Tavares, Frederico W.

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Molecular Interactions of Perfluorinated and Branched Fluorine-Free Surfactants at Interfaces: Insights from a New Reliable Force Field von Barbosa, Gabriel D, Tavares, Frederico W, Striolo, Alberto

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A First Approach towards Adsorption-Oriented Physics-Informed Neural Networks: Monoclonal Antibody Adsorption Performance on an Ion-Exchange Column as a Case Study von Santana, Vinicius V., Gama, Marlon S., Loureiro, Jose M., Rodrigues, Alírio E., Ribeiro, Ana M., Tavares, Frederico W., Barreto, Amaro G., Nogueira, Idelfonso B. R.

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A density functional theory study on interactions in water-bridged dimeric complexes of lignin von Bregado, Jurgen Lange, Secchi, Argimiro R, Tavares, Frederico W

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Charge Inversion in 1:1 Electrolytes: Analyzing the Energetics von Vernin, Nathalia Salles, do Amaral Soares, Elvis, Tavares, Frederico W., Gillespie, Dirk

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Thermodynamic modeling of confined fluids using an extension of the generalized van der Waals theory von Travalloni, Leonardo, Castier, Marcelo, Tavares, Frederico W., Sandler, Stanley I.

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Real Electrolyte Solutions in the Functionalized Mean Spherical Approximation: A Density Functional Theory for Simple Electrolyte Solutions von Soares, Elvis do A., Vernin, Nathalia S., Santos, Mirella S., Tavares, Frederico W.

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Adsorption of Gases on Zeolitic Imidazolate Frameworks: Modeling with Equations of State for Confined Fluids and Pore Size Distribution Estimation von Barbosa, Gabriel D, Travalloni, Leonardo, Tavares, Frederico W, Castier, Marcelo

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Extending an equation of state to confined fluids with basis on molecular simulations von Barbosa, Gabriel D., Travalloni, Leonardo, Castier, Marcelo, Tavares, Frederico W.

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Critical behavior of pure confined fluids from an extension of the van der Waals equation of state von Travalloni, Leonardo, Castier, Marcelo, Tavares, Frederico W., Sandler, Stanley I.

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Assessing Melting and Solid–Solid Transition Properties of Choline Chloride via Molecular Dynamics Simulations von Correa, Gabriela B., Abranches, Dinis O., Marin-Rimoldi, Eliseo, Zhang, Yong, Maginn, Edward J., Tavares, Frederico W.

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Pore size distributions from extended Peng-Robinson equations of state for fluids confined in cylindrical and slit pores von Barbosa, Gabriel D., Travalloni, Leonardo, Castier, Marcelo, Tavares, Frederico W.

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Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid–liquid coexistence von Correa, Gabriela B., Zhang, Yong, Abreu, Charlles R. A., Tavares, Frederico W., Maginn, Edward J.

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Machine learning model and optimization of a PSA unit for methane-nitrogen separation von Sant Anna, Hermes R., Barreto, Amaro G., Tavares, Frederico W., de Souza, Maurício B.

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Concentration and Solvent Effects on Structural, Dynamical, and Rheological Properties of Asphaltene Suspensions von de Oliveira, Fellipe C, Khani, Shaghayegh, Maia, João M, Tavares, Frederico W

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A new simple and efficient flash algorithm for T-v specifications von Cismondi, Martin, Ndiaye, Papa Matar, Tavares, Frederico W.

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