Publicación: Energetics and structure of Langmuir monolayers of palmitic acid: a DFT study
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2019-05-08
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info:eu-repo/semantics/openAccess
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Royal Society of Chemistry
Resumen
Langmuir monolayers are monomolecular wide films composed of amphiphilic molecules with a bi-dimensional structure typically formed at the air-water interface.
They have been studied for many years because these monolayers have important applications in many research fields. Their phases diagram present several condensed phases whose atomic structure is not yet completely known. We present a novel density functional study on palmitic acid dimers and monolayers. Our results reveal that dihydrogen contacts established among alkyl chains play a leading role in the final structure, regarding both dimers and for the arrangement of molecules in the monolayer. In addition, our calculations show that tilted phases at approx. 30o can be formed without significant loss of structure stability, a result that is in agreement with the experimental findings. Different structures for the high pressure phases, S and CS, are proposed here for the first time, being in good greement with the diffraction data available. Furthermore, linear compressibility values also in accordance with previous experimental studies are presented for several structures.
Descripción
Este es el manuscrito aceptado del artículo. La versión registrada fue publicada por primera vez en Phys.Chem.Chem.Phys. 2019, 21, 11203, está disponible en línea en el sitio web del editor: http://doi.org/10.1039/c9cp01563a.
This is the accepted manuscript of the article. The proprietary version was first published in Phys.Chem.Chem.Phys. 2019, 21, 11203, is available online at the publisher's website: http://doi.org/10.1039/c9cp01563a.
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Palabras clave
Langmuir monolayer, fatty acid, dihydrogen contact, DFT calculations, van der Waals functional
Citación
Toledano, O., Gálvez O. (2019) Energetics and structure of Langmuir monolayers of palmitic acid: a DFT study; Phys.Chem.Chem.Phys. 2019, 21, 11203; http://doi.org/10.1039/c9cp01563a
Centro
Facultades y escuelas::Facultad de Ciencias
Departamento
Física Interdisciplinar