Zobrazeno 1 - 10
of 18
pro vyhledávání: '"E. S. Kartashynska"'
Publikováno v:
ACS Omega, Vol 5, Iss 49, Pp 32032-32039 (2020)
ACS Omega
ACS Omega
To assess the surface basicity constant (pK b) of aliphatic amine films, the use of a theoretical approach recently developed to evaluate the pK a of carboxylic acid monolayers on the water surface is tested. The present paper gives a new full pictur
Publikováno v:
The Journal of Physical Chemistry C
In the present study a theoretical approach is proposed for the pKa estimation of monolayers at the air/water interface on the basis of saturated carboxylic acids. This model involves calculating o...
Autor:
Yu.B. Vysotsky, E. S. Kartashynska
Publikováno v:
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, Iss 11, Pp 466-477 (2019)
In the frameworks of the quantum-chemical semiempiric PM3 method the thermodynamic parameters of the formation and dimerization processes are calculated for aliphatic amines CnH2n+1NH2 and carboxylic acids CnH2n+1COOH (n = 6-16). It was found that th
Autor:
Dieter Vollhardt, E. S. Kartashynska
Publikováno v:
Physical Chemistry Chemical Physics
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 int
Autor:
E. S. Kartashynska, Valentin B. Fainerman, Yuri B. Vysotsky, Dieter Vollhardt, Anatoly Yu. Zakharov
Publikováno v:
ACS Omega, Vol 3, Iss 12, Pp 16693-16705 (2018)
ACS Omega
ACS Omega
The thermodynamic parameters of formation and clusterization of aliphatic alcohols C n H2n+1OH and carboxylic acids C n H2n+1COOH (n = 6-16) are calculated using the quantum-chemical semiempirical PM3 method. Four types of dimers are constructed in t
Publikováno v:
Colloids and Surfaces A: Physicochemical and Engineering Aspects. 546:346-359
The thermodynamic and structural parameters of monolayers of N-alkanoyl-substituted alanine with 8–17 methylene fragments in the alkyl chain are calculated on the basis of the quantum chemical semiempirical PM3 method. Four optimized structures of
Autor:
V.V. Burkhovetskij, V V Gnatovskaja, V. A. Glazunova, A. A. Davydova, E. S. Kartashynska, G. K. Volkova, Yu V Berestneva, E. V. Raksha, M. V. Savoskin, O. N. Oskolkova, P. V. Sukhov
Publikováno v:
Journal of Physics: Conference Series. 2052:012035
Triple graphite nitrate cointercalation compounds (GNCCs) with acetic acid were synthesized, characterized by powder XRD and SEM methods, and used as a source of the thermally expanded graphite (TEG). Structural reorganization of graphite nitrate-ace
Publikováno v:
Journal of Physics: Conference Series. 1658:012044
The paper presents the results of molecular modelling of the carboxylic acid interaction with polyaromatic hydrocarbons (PAH) of a coronene series in the framework of the semi-empirical PM6-DH2 method. It has been shown that the orientation of the ac
Autor:
Elena Belyaeva, V. B. Fainerman, Yu. B. Vysotsky, E. S. Kartashynska, Natalia A. Smirnova, Dieter Vollhardt
Publikováno v:
Colloids and Surfaces A: Physicochemical and Engineering Aspects. 494:209-221
In the framework of the model for surfactant clusterization description at the air/liquid and liquid/liquid interfaces proposed earlier (Vysotsky et al. J. Phys. Chem. B, 2015, 119 (7), 3281–3296) and based on the quantum chemical semi-empirical PM
Autor:
Dieter Vollhardt, E. S. Kartashynska, Yu. B. Vysotsky, V. B. Fainerman, Reinhard Miller, Elena Belyaeva
Publikováno v:
Physical Chemistry Chemical Physics. 18:7932-7937
A theoretical basis is provided for the experimental fact that for various surfactant classes the alkyl chain length threshold varies for the formation of condensed monolayers. The existence of the alkyl chain length threshold for a surfactant enabli