Energetics and structure of Langmuir monolayers of palmitic acid: a DFT study
Literature Information
Óscar Toledano, Óscar Gálvez
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.
Related Literature
A computational study on the superionic behaviour of ThO2
P. S. Ghosh, A. Arya, G. K. Dey, N. Kuganathan, R. W. Grimes
DOI: 10.1039/C6CP05794B
How does ammonia bind to the oxygen-evolving complex in the S2 state of photosynthetic water oxidation? Theoretical support and implications for the W1 substitution mechanism
Yu Guo, Lan-Lan He, Dong-Xia Zhao, Li-Dong Gong, Cui Liu, Zhong-Zhi Yang
DOI: 10.1039/C6CP05725J
Conformational features of the Aβ42 peptide monomer and its interaction with the surrounding solvent
Prabir Khatua, Jaya C. Jose, Neelanjana Sengupta, Sanjoy Bandyopadhyay
DOI: 10.1039/C6CP04925G
Chemical vapor deposition-prepared sub-nanometer Zr clusters on Pd surfaces: promotion of methane dry reforming
Xue-Rong Shi, Norbert Köpfle, Dmitry Y. Zemlyanov, Axel Knop-Gericke, Michael Hävecker, Bernhard Klötzer, Simon Penner
DOI: 10.1039/C6CP07197J
Electrons, excitons and hydrogen bonding: electron-promoted desorption from molecular ice surfaces
Demian Marchione, Martin R. S. McCoustra
DOI: 10.1039/C6CP05814K
Thermoelectricity in transition metal compounds: the role of spin disorder
Prashun Gorai, Eric S. Toberer, Vladan Stevanović
DOI: 10.1039/C6CP06943F
Experimental and theoretical studies on methylene blue and methyl orange sorption by wheat straw-derived biochar with a large surface area
Peifang Wang, Chuangfei Wu, Yong Guo, Chao Wang
DOI: 10.1039/C6CP04625H
Investigation of helium at a Y2Ti2O7 nanocluster embedded in a BCC Fe matrix
Thomas Danielson, Eric Tea
DOI: 10.1039/C6CP05233A
Direct observation of ice nucleation events on individual atmospheric particles
Bingbing Wang, Daniel A. Knopf, Swarup China, Bruce W. Arey, Mary K. Gilles, Alexander Laskin
DOI: 10.1039/C6CP05253C
You might also like
What precautions should be taken when handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3)?
When handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3), it is ...
What industries use 4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride (CAS: 224789-26-8)?
4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl...
How should Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) be stored?
Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) should be stored in a c...
What are the main uses of (R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CAS: 909725-61-7)?
(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid is primarily used i...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-3)?
2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-...
Are there alternatives to (E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid (CAS: 135355-96-3) in synthesis?
There are alternative reagents that can be used in synthesis instead of (E)-4-(t...
What are the physical and chemical properties of [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8)?
[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8) is a crystallin...
What is the market or research trend for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]{[(4-methylphenyl)sulfonyl]oxy}acetate (CAS: 166249-17-8)?
The market and research trends for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4...
What is the market or research trend for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0)?
The market for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0) is driven by its use...
What are the main uses of 4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3)?
4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3) is primarily used in re...
Source Journal
Physical Chemistry Chemical Physics

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.














