Publikationen in Zusammenarbeit mit Forschern von Imperial College London (31)

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. 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. Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range

    Journal of Chemical Physics, Vol. 133, Núm. 2

  2. Interfacial tension measurements and modelling of (carbon dioxide + n-alkane) and (carbon dioxide + water) binary mixtures at elevated pressures and temperatures

    Journal of Supercritical Fluids, Vol. 55, Núm. 2, pp. 743-754

  3. 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

2009

  1. Application of the generalised SAFT-VR approach for long-ranged square-well potentials to model the phase behaviour of real fluids

    Fluid Phase Equilibria, Vol. 276, Núm. 2, pp. 116-126

  2. Capturing the solubility minima of n-Alkanes in water by Soft-SAFT

    Journal of Physical Chemistry B, Vol. 113, Núm. 21, pp. 7621-7630

2008

  1. Modeling interfacial properties of real fluids involved in enhanced oil recovery through the use of a density functional theory based on the saft-Vr Eos

    AIChE Annual Meeting, Conference Proceedings

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

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

2007

  1. Modelling the phase equilibria and excess properties of the water + carbon dioxide binary mixture

    Fluid Phase Equilibria, Vol. 261, Núm. 1-2, pp. 359-365

  2. Phase equilibria, excess properties, and Henry's constants of the water + carbon dioxide binary mixture

    Journal of Physical Chemistry C, Vol. 111, Núm. 43, pp. 15924-15934

  3. 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

2005

  1. 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