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.
Related Literature
Evolutionary structure prediction and electronic properties of indium oxide nanoclusters
Aron Walsh, Scott M. Woodley
DOI: 10.1039/C0CP00056F
Importance of the support material in thin palladium composite membranes for steady hydrogen permeation at elevated temperatures
Takuji Ikeda, David A. Pacheco Tanaka, Margot A. Llosa Tanco, Yoshito Wakui, Koich Sato, Fujio Mizukami, Toshishige M. Suzuki
DOI: 10.1039/B909401F
Photophysics of aromatic thiourea derivatives and their complexes with anions. Fast and ultrafast spectroscopic investigations
Tiziana Del Giacco, Benedetta Carlotti, Stefano De Solis, Arianna Barbafina, Fausto Elisei
DOI: 10.1039/B927442A
An inward replacement/etching route to synthesize double-walled Cu7S4 nanoboxes and their enhanced performances in ammonia gas sensing
DOI: 10.1039/B821452B
The reactivity of CO2 with K atoms adsorbed on MgO powders
Gloria Preda, Gianfranco Pacchioni, Mario Chiesa, Elio Giamello
DOI: 10.1039/B906192D
Kinetics of hydrogen-transfer isomerizations of butoxyl radicals
Jingjing Zheng, Donald G. Truhlar
DOI: 10.1039/B927504E
Complete 1H resonance assignment of β-maltose from 1H–1H DQ-SQ CRAMPS and 1H (DQ-DUMBO)–13CSQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations
Amy L. Webber, Bénédicte Elena, John M. Griffin, Jonathan R. Yates, Tran N. Pham, Francesco Mauri, Chris J. Pickard, Ana M. Gil, Robin Stein, Anne Lesage, Lyndon Emsley, Steven P. Brown
DOI: 10.1039/C001290D
Micro-solvation of the Zn2+ ion—a case study
Sulagna De, Sk. Musharaf Ali, Asraf Ali, V. G. Gaikar
DOI: 10.1039/B902422K
The formation of colloidal coppernanoparticles stabilized by zinc stearate: one-pot single-step synthesis and characterization of the core–shell particles
André Rittermeier, Shaojun Miao, Xiaoning Zhang, Maurits W. E. van den Berg, Shankhamala Kundu, Yuemin Wang, Sabine Schimpf, Elke Löffler, Roland A. Fischer, Martin Muhler
DOI: 10.1039/B908034A
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.













![3-(benzotriazol-1-yl)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamide structure 3-(benzotriazol-1-yl)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamide structure](https://static.chemtradehub.com/structs/559/5595-78-8-0a32.webp)
![methyl 6-amino-1H-pyrrolo[2,3-b]pyridine-4-carboxylate structure methyl 6-amino-1H-pyrrolo[2,3-b]pyridine-4-carboxylate structure](https://static.chemtradehub.com/structs/119/1190315-60-6-9d9a.webp)