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

Literature Information

Publication Date 2019-05-08
DOI 10.1039/C9CP01563A
Impact Factor 3.676
Authors

Óscar Toledano, Óscar Gálvez


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Abstract

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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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