Publications (22)

¹ Publicaciones consideradas como producción del grupo

filter_list Chemical Physics

2024

  1. Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation. II. Effect of multiple occupancy

    Journal of Chemical Physics, Vol. 161, Núm. 5

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

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

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

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

  4. Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates

    The Journal of chemical physics, Vol. 160, Núm. 16

  5. Transport properties of the square-well fluid from molecular dynamics simulation

    Molecular Physics, Vol. 122, Núm. 19-20

2023

  1. Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation

    Journal of Chemical Physics, Vol. 159, Núm. 22

  2. 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

  3. Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations

    Journal of Chemical Physics, Vol. 158, Núm. 11

  4. Interfacial properties of square-well chains from molecular dynamics simulation

    Molecular Physics, Vol. 121, Núm. 19-20

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. Molecular dynamics of liquid-liquid equilibrium and interfacial properties of aqueous solutions of methyl esters

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 9, pp. 5371-5382

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

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

2020

  1. Molecular modelling techniques for predicting liquid-liquid interfacial properties of methanol plus alkane (: N-hexane, n-heptane, n-octane) mixtures

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 46, pp. 27121-27133

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. Phase Equilibria and Interfacial Properties of the Tetrahydrofuran + Methane Binary Mixture from Experiment and Computer Simulation

    Journal of Physical Chemistry C, Vol. 123, Núm. 34, pp. 20960-20970

2018

  1. Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites

    ACS Applied Materials and Interfaces, Vol. 10, Núm. 19, pp. 16911-16917

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. Importance of Blocking Inaccessible Voids on Modeling Zeolite Adsorption: Revisited

    Journal of Physical Chemistry C, Vol. 121, Núm. 8, pp. 4462-4470

  3. Vapour-liquid interfacial properties of square-well chains from density functional theory and Monte Carlo simulation

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 19, pp. 12296-12309

2016

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

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