Density functional theory for the prediction of interfacial properties of molecular fluids within the SAFT-γ coarse-grained approach

Autor: Jesús Algaba, Bruno Mendiboure, Paula Gómez-Álvarez, Felipe J. Blas

Publikováno v: Arias Montano. Repositorio Institucional de la Universidad de Huelva
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Recently, we have proposed the SAFT-VR Mie MF DFT approach [Algaba et al., Phys. Chem. Chem. Phys., 2019, 21, 11937–11948] to investigate systems that exhibit fluid–fluid interfaces. This formalism is based on the combination of the Statistical A

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::648b1047a4e7c0fc46451cdd1527f99f
https://pubmed.ncbi.nlm.nih.gov/35873311

Adsorption and interfacial phenomena of a Lennard-Jones fluid adsorbed in slit pores: DFT and GCMC simulations

Autor: Bruno Mendiboure, José Manuel Míguez, Paula Gómez-Álvarez, Felipe J. Blas, Manuel M. Piñeiro

Publikováno v: Molecular Physics
Molecular Physics, Taylor & Francis, 2018, 116 (21-22), pp.3417--3424. ⟨10.1080/00268976.2018.1506173⟩
Arias Montano. Repositorio Institucional de la Universidad de Huelva
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Confinement of fluids in porous media leads to the presence of solid–fluid (SF) interfaces that play a key role in many different fields. The experimental characterisation of SF interfacial properties, in par- ticular the surface tension, is challe

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d1a582d7e7e92feb1425d83018443907
https://hal.archives-ouvertes.fr/hal-02073873

Understanding the Phase Behavior of Tetrahydrofuran + Carbon Dioxide, + Methane, and + Water Binary Mixtures from the SAFT-VR Approach

Autor: Jesús Algaba, José Manuel Míguez, Felipe J. Blas, Manuel M. Piñeiro, Jean-Philippe Torré, Bruno Mendiboure

Publikováno v: Arias Montano. Repositorio Institucional de la Universidad de Huelva
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Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2015, 119 (44), pp.14288-14302. ⟨10.1021/acs.jpcb.5b07845⟩
© 2015 American Chemical Society

The high-pressure phase diagrams of the tetrahydrofuran(1) + carbon dioxide(2), + methane(2), and + water(2) mixtures are examined using the SAFT-VR approach. Carbon dioxide molecule is modeled as two spherical segments tangentially bonded, water is

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1872d48e13b80e92de42e89fb648f282

Modeling of the Surface Tension of Multicomponent Mixtures with the Gradient Theory of Fluid Interfaces

Autor: Bruno Mendiboure, A. Graciaa, Christelle Miqueu, Jean Lachaise

Publikováno v: Industrial & Engineering Chemistry Research. 44:3321-3329

The gradient theory of fluid interfaces is for the first time applied, without any lumping, to complex mixtures of more than three components, here made up of hydrocarbons and of a high proportion of carbon dioxide, nitrogen, or methane. It is combin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2fcf66b34dbe576d938b3eb46a1e9c60
https://doi.org/10.1021/ie049086l

Modelling of the surface tension of pure components with the gradient theory of fluid interfaces: a simple and accurate expression for the influence parameters

Autor: Bruno Mendiboure, Alain Graciaa, Christelle Miqueu, Jean Lachaise

Publikováno v: Fluid Phase Equilibria. 207:225-246

In this work the gradient theory of fluid interfaces is used to compute the surface tension of substances of industrial interest (hydrocarbons, gases and refrigerants) once an expression has been derived for their influence parameters. The vapour-liq

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::26876f9407b0b43f8ea5fc153b43c74c
https://doi.org/10.1016/s0378-3812(03)00028-1