Publicacións en colaboración con investigadores/as de University of Pau and Pays de l'Adour (18)

2024

  1. Rotationally invariant local bond order parameters for accurate determination of hydrate structures

    Molecular Physics, Vol. 122, Núm. 21-22

2023

  1. Effect of pressure on the carbon dioxide hydrate-water interfacial free energy along its dissociation line

    The Journal of chemical physics, Vol. 158, Núm. 19

2022

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

    RSC Advances, Vol. 12, Núm. 29, pp. 18821-18833

  2. Simulation of the CO2 hydrate-water interfacial energy: The mold integration-guest methodology

    The Journal of chemical physics, Vol. 157, Núm. 13, pp. 134709

  3. Simulation of the carbon dioxide hydrate-water interfacial energy

    Journal of Colloid and Interface Science, Vol. 623, pp. 354-367

2019

  1. 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

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 22, pp. 11937-11948

  2. Estudio de la compresibilidad de los hidratos de CH4 y CO2 mediante simulación molecular

    La investigación del Grupo Especializado de Termodinámica de las Reales Sociedades Españolas de Física y Química. Vol. 8, Año 2017

  3. Estudio del tetrahidrofurano mediante dinámica molecular: modelado y propiedades interfaciales

    La investigación del Grupo Especializado de Termodinámica de las Reales Sociedades Españolas de Física y Química. Vol. 8, Año 2017

  4. Propiedades interfaciales de sistemas esféricos y sus mezclas

    La investigación del Grupo Especializado de Termodinámica de las Reales Sociedades Españolas de Física y Química. Vol. 8, Año 2017

2018

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

    Molecular Physics, Vol. 116, Núm. 21-22, pp. 3417-3424

2017

  1. Computational study of the interplay between intermolecular interactions and CO2 orientations in type i hydrates

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 4, pp. 3384-3393

2016

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

    Journal of Chemical Physics, Vol. 144, Núm. 14

2015

  1. Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line

    Journal of Chemical Physics, Vol. 142, Núm. 12

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

    Journal of Physical Chemistry B, Vol. 119, Núm. 44, pp. 14288-14302

2014

  1. Comprehensive characterization of interfacial behavior for the mixture CO2 + H2O + CH4: Comparison between atomistic and coarse grained molecular simulation models and density gradient theory

    Journal of Physical Chemistry C, Vol. 118, Núm. 42, pp. 24504-24519

  2. Density functional theory for the description of spherical non-associating monomers in confined media using the SAFT-VR equation of state and weighted density approximations

    Journal of Chemical Physics, Vol. 140, Núm. 13

  3. Effect of dispersive long-range corrections to the pressure tensor: The vapour-liquid interfacial properties of the Lennard-Jones system revisited

    Journal of Chemical Physics, Vol. 141, Núm. 18

2013

  1. Extension of the Test-Area methodology for calculating solid-fluid interfacial tensions in cylindrical geometry

    Journal of Chemical Physics, Vol. 138, Núm. 13