Publicaciones en colaboración con investigadores/as de Universidade de Vigo (20)

2024

  1. Simulation of the THF hydrate-water interfacial free energy from computer simulation

    Journal of Chemical Physics, Vol. 161, Núm. 6

2019

  1. 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

  2. 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

  3. On the Physical Insight into the Barotropic Effect in the Interfacial Behavior for the H2O + CO2 Mixture

    Journal of Physical Chemistry C, Vol. 123, Núm. 46, pp. 28123-28130

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

  2. Measurement and modeling of high pressure density and interfacial tension of carbon dioxide + tetrahydrofuran mixture

    Journal of Supercritical Fluids, Vol. 128, pp. 359-369

2016

  1. Interfacial tensions of industrial fluids from a molecular-based square gradient theory

    AIChE Journal, Vol. 62, Núm. 5, pp. 1781-1794

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

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

  3. Understanding the interfacial behavior in isopycnic Lennard-Jones mixtures by computer simulations

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 2, pp. 1114-1124

2015

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

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

  2. SAFT and Molecular Simulation Techniques: Application to Determination of Volumetric Excess Properties

    VOLUME PROPERTIES: LIQUIDS, SOLUTIONS AND VAPOURS (ROYAL SOC CHEMISTRY), pp. 457-475

  3. 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. An examination of the excess thermodynamic properties of flexible molecules from a molecular modelling perspective

    Fluid Phase Equilibria, Vol. 361, pp. 93-103

  2. 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

  3. Phase equilibria and excess properties of short-alkane mixtures estimated using the SAFT-VR equation of state

    Journal of Chemical and Engineering Data, Vol. 59, Núm. 10, pp. 3242-3249

2013

  1. Influence of the long-range corrections on the interfacial properties of molecular models using Monte Carlo simulation

    Journal of Chemical Physics, Vol. 138, Núm. 3

2012

  1. On interfacial tension calculation from the test-area methodology in the grand canonical ensemble

    Journal of Chemical Physics, Vol. 136, Núm. 11

  2. Vapor-liquid interfacial properties of rigid-linear Lennard-Jones chains

    Journal of Chemical Physics, Vol. 137, Núm. 8

2011

  1. An examination of the ternary methane + carbon dioxide + water phase diagram using the SAFT-VR approach

    Journal of Physical Chemistry B, Vol. 115, Núm. 31, pp. 9604-9617