Výsledky vyhledávání - "Bruno Mendiboure"

Autor: Iván M, Zerón, José Manuel, Míguez, Bruno, Mendiboure, Jesús, Algaba, Felipe J, Blas

Publikováno v: The Journal of chemical physics. 157(13)

The growth pattern and nucleation rate of carbon dioxide hydrate critically depend on the precise value of the hydrate-water interfacial free energy. There exist in the literature only two independent experimental measurements of this thermodynamic m

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::a001397aa9760d328fbf9413f2e7b98e
https://pubmed.ncbi.nlm.nih.gov/36209019

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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

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Simulation of the CO2 hydrate–water interfacial energy: The mold integration–guest methodology

Autor: Iván M. Zerón, José Manuel Míguez, Bruno Mendiboure, Jesús Algaba, Felipe J. Blas

Publikováno v: The Journal of Chemical Physics. 157:134709

The growth pattern and nucleation rate of carbon dioxide hydrate critically depend on the precise value of the hydrate–water interfacial free energy. There exist in the literature only two independent experimental measurements of this thermodynamic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::bd1dcf91ea3eeae28bcd8467b46b32e4
https://doi.org/10.1063/5.0101746

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An accurate density functional theory for the vapor–liquid interface of chain molecules based on the statistical associating fluid theory for potentials of variable range for Mie chainlike fluids

Autor: José Manuel Míguez, Felipe J. Blas, Bruno Mendiboure, Jesús Algaba

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (22), pp.11937-11948. ⟨10.1039/C9CP01597C⟩
Arias Montano. Repositorio Institucional de la Universidad de Huelva
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A new Helmholtz free energy density functional is presented to predict the vapor-liquid interface of chainlike molecules. The functional is based on the last version of the statistical associating fluid theory for potentials of variable range for hom

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6da388f5465dbfc0d54e5886c95b425
https://hal-univ-pau.archives-ouvertes.fr/hal-02922227

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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

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https://hal.archives-ouvertes.fr/hal-02073873

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On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation

Autor: A. I. Moreno-Ventas Bravo, Jesús Algaba, Manuel M. Piñeiro, Bruno Mendiboure, José Matías Garrido, Felipe J. Blas, José Manuel Míguez

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2016, 144 (14), ⟨10.1063/1.4945385⟩
Arias Montano. Repositorio Institucional de la Universidad de Huelva
instname

We have determined the interfacial properties of tetrahydrofuran (THF) from direct simulation of the vapor-liquid interface. The molecules are modeled using six di↵erent molecular models, three of them based on the united-atom approach and the othe

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5194c550c066110a804dd6b912bfd546
https://hal.archives-ouvertes.fr/hal-01804381

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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

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An accurate model for the filling pressure of carbon slit-like micropores

Autor: Bertrand Guatarbes, Bruno Mendiboure, Carine Malheiro, Frédéric Plantier, Christelle Miqueu

Publikováno v: Fluid Phase Equilibria
Fluid Phase Equilibria, Elsevier, 2015, 404, pp.118-123. ⟨10.1016/j.fluid.2015.07.003⟩

International audience; The Horvath-Kawazoe (HK) model that allows computing the filling pressure of micropores is traditionally used in gas porosimeters to assess the pore size distribution of microporous materials because of its simplicity, even if

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::871d20c56ad9fc94b5ec7d6f750f4f40
https://hal.archives-ouvertes.fr/hal-01278669

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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

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Modelling of the surface tension of binary and ternary mixtures with the gradient theory of fluid interfaces

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

Publikováno v: Fluid Phase Equilibria. 218:189-203

The gradient theory of fluid interfaces is applied to compute the surface tension of various binary and ternary mixtures made up of a gas (carbon dioxide, nitrogen or methane) and hydrocarbons. The inputs of the theory are the Helmholtz energy densit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8b9366a20b7d9ea4cab37cfaddd6cc9a
https://doi.org/10.1016/j.fluid.2003.12.008

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