Publikationen in Zusammenarbeit mit Forschern von Imperial College London (24)

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

2021

  1. Phase equilibria and interfacial properties of selected methane + n-alkane binary mixtures

    Journal of Molecular Liquids, Vol. 341

2020

  1. Thermodynamics 2019 Conference–Punta Umbría, Costa de la Luz, Huelva, Spain, 26–28 June 2019

    Molecular Physics

2016

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

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

2012

  1. Application of the SAFT-VR density functional theory to the prediction of the interfacial properties of mixtures of relevance to reservoir engineering

    Fluid Phase Equilibria, Vol. 336, pp. 137-150

2011

  1. Subtleties in the calculation of the pressure and pressure tensor of anisotropic particles from volume-perturbation methods and the apparent asymmetry of the compressive and expansive contributions

    Molecular Physics, Vol. 109, Núm. 1, pp. 169-189

  2. Transferable SAFT-VR models for the calculation of the fluid phase equilibria in reactive mixtures of carbon dioxide, water, and n-alkylamines in the context of carbon capture

    Journal of Physical Chemistry B, Vol. 115, Núm. 25, pp. 8155-8168

2010

  1. Communications: Evidence for the role of fluctuations in the thermodynamics of nanoscale drops and the implications in computations of the surface tension

    Journal of Chemical Physics, Vol. 132, Núm. 14

  2. Monte Carlo simulations of the liquid - Vapor interface of Lennard-Jones diatomics for the direct determination of the interfacial tension using the test-area method

    Journal of Chemical and Engineering Data, Vol. 55, Núm. 10, pp. 4306-4314

2008

  1. Vapor-liquid interfacial properties of fully flexible Lennard-Jones chains

    Journal of Chemical Physics, Vol. 129, Núm. 14

2007

  1. Prediction of the vapor-liquid interfacial tension of nonassociating and associating fluids with the SAFT-VR density functional theory

    Journal of Physical Chemistry C, Vol. 111, Núm. 43, pp. 15513-15522

  2. Surface tension of the Widom-Rowlinson model

    Journal of Chemical Physics, Vol. 127, Núm. 3

2006

  1. Detailed examination of the calculation of the pressure in simulations of systems with discontinuous interactions from the mechanical and thermodynamic perspectives

    Molecular Physics

  2. The nature of the calculation of the pressure in molecular simulations of continuous models from volume perturbations

    Journal of Chemical Physics, Vol. 125, Núm. 16

2005

  1. Density functional theory and simulation of the columnar phase of a system of parallel hard ellipsoids with attractive interactions

    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 72, Núm. 5

  2. Smectic phase in a system of hard ellipsoids with isotropic attractive interactions

    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 71, Núm. 5

  3. Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials

    Journal of Chemical Physics, Vol. 123, Núm. 13

2004

  1. An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range

    Journal of Chemical Physics, Vol. 121, Núm. 24, pp. 12740-12759