Quantum chemical assessment of the molecular area corresponding to the onset of the LE–LC phase transition for amphiphilic 2D monolayers at the air/water interface
Literature Information
Dieter Vollhardt
An approach for the assessment of the area per surfactant molecule in a monolayer at the onset of the LE–LC phase transition (Ac) is proposed based on the quantum chemical approach and a thermodynamic model for amphiphilic monolayers, which takes into account the nonideality of the mixing entropy. The values of the Gibbs’ clusterization energy for small surfactant associates, as well as the geometric parameters of the monolayer unit cells, were used, previously calculated using the semiempirical PM3 method for eight classes of amphiphilic compounds: saturated and ethoxylated alcohols, saturated and unsaturated cis-carboxylic acids, α-hydroxylic and α-aminoacids, N-acyl-substituted alanine and dialkyl-substituted melamine. The obtained Ac values are in satisfactory agreement with the available experimental data. This allows using the proposed approach for prognostic purposes in the cases where there are no corresponding π–A isotherms for necessary surfactants, but there are calculated thermodynamic and structural parameters of its clusterization.
Recommended Journals
Related Literature
Side-chain poly(phosphoramidate)s via acyclic diene metathesis polycondensation
Alper Cankaya, Mark Steinmann, Yagmur Bülbül, Ingo Lieberwirth, Frederik R. Wurm
DOI: 10.1039/C6PY00999A
Biocompatible and bioreducible micelles fabricated from novel α-amino acid-based poly(disulfide urethane)s: design, synthesis and triggered doxorubicin release
Wentao Lu, Xiuxiu Wang, Ru Cheng, Chao Deng, Fenghua Meng, Zhiyuan Zhong
DOI: 10.1039/C5PY00828J
Amphiphilic poly(ethylene glycol)-poly(ε-caprolactone) AB2 miktoarm copolymers for self-assembled nanocarrier systems: synthesis, characterization, and effects of morphology on antitumor activity
Kwonhyeok Yoon, Han Chang Kang, Li Li, Hana Cho, Mi-Kyoung Park, Eunji Lee, You Han Bae, Kang Moo Huh
DOI: 10.1039/C4PY01380H
Low bandgap copolymers based on monofluorinated isoindigo towards efficient polymer solar cells
Farid Ouhib, Arnaud Wislez, Anne-Sophie Duwez, Huguette Penxten, Wouter Dierckx, Ilaria Cardinaletti, Ralf A. A. Bovee, Gijs W. P. van Pruissen, Christine Jérôme, Jean Manca, Christophe Detrembleur
DOI: 10.1039/C5PY00693G
A method for introducing organic functional groups on silica surfaces using a functionalized vinylsilane containing polymer
Jung-Woo Park, Dong-Su Kim, Min-Seok Kim, Ji-Hwan Choi, Chul-Ho Jun
DOI: 10.1039/C4PY01148A
Kinetic and mechanistic aspects of the iodine transfer copolymerization of vinylidene fluoride with 2,3,3,3-tetrafluoro-1-propene and functionalization into ω-hydroxy fluorinated copolymers
Sanjib Banerjee, Saad Zaghloul, Ali Alaaeddine, Bruno Ameduri
DOI: 10.1039/C6PY01152G
Bright and biocompatible AIE polymeric nanoparticles prepared from miniemulsion for fluorescence cell imaging
Zhihai Cao, Xiaoqin Liang, Hangnan Chen, Meng Gao, Zujin Zhao, Xiaolong Chen, Chang Xu, Gan Qu, Dongming Qi
DOI: 10.1039/C6PY01079B
Novel chromium complexes with a [OSSO]-type bis(phenolato) dianionic ligand mediate the alternating ring-opening copolymerization of epoxides and phthalic anhydride
Gaoshan Si, Li Zhang, Bing Han, Zhongyu Duan, Boqian Li, Jincheng Dong, Xiangqing Li, Binyuan Liu
DOI: 10.1039/C5PY01040C
Simultaneous utilization of a bifunctional ruthenium complex as an efficient catalyst for RAFT controlled photopolymerization and a sensing probe for the facile fabrication of an ECL platform
Tao Chen, Yuanhong Xu, Zhi Peng, Aihua Li, Jingquan Liu
DOI: 10.1039/C6PY01016D
You might also like
What precautions should be taken when handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-57-1)?
When handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-5...
What are the physical and chemical properties of 5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9)?
5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9) is a crystalline solid ...
How should (2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) be stored?
(2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) should be stored in a c...
What regulatory guidelines apply to Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 362707-24-2)?
Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 3627...
What are the main uses of 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride (CAS: 1174834-52-6)?
1,4-Dimethyl-1H-pyrazole-5-sulfonyl chloride is primarily used as an intermediat...
Is Dinaphtho[1,2-b:2',1'-d]furan (CAS: 239-69-0) safe?
Dinaphtho[1,2-b:2',1'-d]furan is generally safe when handled with appropriate pe...
What is the market or research trend for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3)?
The market for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3) i...
What are the physical and chemical properties of 2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1)?
2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1) is a colorless or light yello...
How is 2-Methylchrysene (CAS: 3351-32-4) typically synthesized?
2-Methylchrysene (CAS: 3351-32-4) is typically synthesized via the reaction of c...
Is N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) safe?
N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) is generally considered saf...
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.









![N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure](https://static.chemtradehub.com/structs/673/67381-52-6-877f.webp)


![1-{[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]methyl}piperidine structure 1-{[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]methyl}piperidine structure](https://static.chemtradehub.com/structs/121/1218790-44-3-baef.webp)
