Thesis Collection
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Browsing by Author "Martín del Rio, Elvira Fátima"
Now showing items 1-5 of 5
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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
Gloor, Guy J.; Jackson, George; Jiménez Blas, Felipe
; Martín del Rio, Elvira Fátima; Miguel Agustino, Enrique de (American Institute of Physics, 2004)
A Helmholtz free energydensity functional is developed to describe the vapor-liquid interface of associating chain molecules. The functional is based on the statistical associating fluid theory with attractive potentials ... -
An examination of the vapour-liquid interface of associating fluids using a SAFT-DFT approach
Jiménez Blas, Felipe; Martín del Rio, Elvira Fátima; Miguel Agustino, Enrique de; Jackson, George (Taylor and Francis, 2001)
With a realistic description of the free energy of bulk fluids, it is now possible to make accurate predictions at the molecular level for the phase behaviour of systems as complex as aqueous solutions of amphiphiles, ... -
Computer simulation of the phase diagram of Gaussian overlap models
(Universidad de Huelva, 2009)La meta principal de este trabajo es determinar el diagrama de fases de modelos de solapamiento gausiano por simulación. Esto implica cálculo de energía libre de cada fase. Se han desarrollado programas de simulación ... -
Molecular simulation of model liquid crystals in a strong aligning field
Miguel Agustino, Enrique de; Jiménez Blas, Felipe; Martín del Rio, Elvira Fátima (Taylor and Francis, 2006)
We report a computer simulation study of systems of perfectly aligned molecules interacting through the Gay–Berne (GB) potential model for two different values of the molecular anisotropy parameter k, namely 3 and 4.4. The ... -
Stability of smectic phases in the Gay–Berne model
Miguel Agustino, Enrique de; Martín del Rio, Elvira Fátima; Jiménez Blas, Felipe (AIP Publishing, 2004)
We present a detailed computer simulation study of the phase behavior of the Gay–Berne liquid crystal model with molecular anisotropy parameter k=4.4. According to previous investigations: (i) this model exhibits isotropic ...
