Energetics and structure of Langmuir monolayers of palmitic acid: a DFT study

文献情報

出版日 2019-05-08

DOI 10.1039/C9CP01563A

インパクトファクター 3.676

著者

Óscar Toledano, Óscar Gálvez

原文を見る

要旨

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 phase diagrams 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. 30° 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 agreement with the diffraction data available. Furthermore, linear compressibility values also in accordance with previous experimental studies are presented for several structures.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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