On Hexagonal Orientation of Fatty Alcohols in Monolayers at the Air/Water Interface: Quantum-Chemical Approach

2014 ◽  
Vol 118 (8) ◽  
pp. 4122-4130 ◽  
Author(s):  
Elena S. Fomina ◽  
Yuri B. Vysotsky ◽  
Elena A. Belyaeva ◽  
Dieter Vollhardt ◽  
Valentin B. Fainerman ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Fatty Alcohols ◽  
Water Interface ◽  
Chemical Approach ◽  
Air Water Interface ◽  
Quantum Chemical Approach

Temperature Effect on the Monolayer Formation of Substituted Alkanes at the Air/Water Interface: A Quantum Chemical Approach

2012 ◽  
Vol 116 (30) ◽  
pp. 8996-9006 ◽  
Author(s):  
Yu. B. Vysotsky ◽  
E. S. Fomina ◽  
E. A. Belyaeva ◽  
D. Vollhardt ◽  
V. B. Fainerman ◽  
...  
Keyword(s):  
Temperature Effect ◽  
Quantum Chemical ◽  
Water Interface ◽  
Monolayer Formation ◽  
Chemical Approach ◽  
Air Water Interface ◽  
Quantum Chemical Approach ◽  
Substituted Alkanes

scholarly journals Surface pKa of Saturated Carboxylic Acids at the Air/Water Interface: A Quantum Chemical Approach

2020 ◽  
Vol 124 (25) ◽  
pp. 13809-13818
Author(s):  
Yuri B. Vysotsky ◽  
Elena S. Kartashynska ◽  
Dieter Vollhardt ◽  
Valentin B. Fainerman
Keyword(s):  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Water Interface ◽  
Chemical Approach ◽  
Air Water Interface ◽  
Quantum Chemical Approach

scholarly journals PK CHANGE OF SATURATED CARBOXYLIC ACIDS AND AMINES DURING THEIR DIMERIZATION AT THE AIR/WATER INTERFACE. QUANTUM-CHEMICAL APPROACH

2020 ◽  
pp. 370-383
Author(s):  
Юрий Борисович Высоцкий ◽  
Елена Сергеевна Карташинская
Keyword(s):  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Water Interface ◽  
Gas Phases ◽  
Screening Model ◽  
Gibbs Energies ◽  
Quantum Chemical Methods ◽  
Air Water Interface ◽  
Quantum Chemical Approach ◽  
Semi Empirical

Предложен теоретический подход к оценке pK димеров насыщенных карбоновых кислот CHCOOH и аминов CHNH (n = 6-16) на межфазной поверхности вода/воздух. Модель основана на расчете лишь энергий Гиббса образования и ассоциации димеров ПАВ в нейтральной и ионизированной форме в водной и газовой фазах. Расчеты проведены с использованием полуэмпирического квантово-химического метода РМ3 и РМ6 в рамках модели экранирования проводникового типа COSMO. Показано, что наиболее энергетически выгодным является образование димеров с одной ионизированной и одной нейтральной молекулой ПАВ. Установлено, что величина поверхностного pK для димеров ПАВ зависит от их длины цепи ПАВ. A theoretical approach to the pK assessment for dimers of saturated carboxylic acids CHCOOH (n = 6 -16) and amines CHNH (n = 6-16) at the air/water interface is proposed. The model is based on calculation of the formation and dimerization Gibbs energies of the surfactants in neutral and ionized form in the water and gas phases. The calculations are done using semi-empirical quantum-chemical methods РМ3 and РМ6 within the framework of the conductor-like screening model (COSMO). It is shown that the dimer formation with one ionized and one neutral surfactant molecules is the most energetically favorable. The surface pK value for surfactant dimers is found to depend on their surfactant chain length.

Using a quantum-chemical approach for the investigation of corrosion on surfaces of metals and alloys

2011 ◽  
Vol 47 (2) ◽  
pp. 137-149
Author(s):  
V. I. Pokhmurs’kyi ◽  
S. A. Kornii ◽  
V. I. Kopylets’
Keyword(s):  
Quantum Chemical ◽  
Metals And Alloys ◽  
Chemical Approach ◽  
Quantum Chemical Approach
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