caa a22 4500 605489688 CHVBK 20210128100501.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1134/S1061933X15030199 doi (NATIONALLICENCE)springer-10.1134/S1061933X15030199 Computer simulation of the surface layer of an ionic micelle with explicit allowance for the contribution of water [Elektronische Daten] [A. Vanin, E. Brodskaya] Ionic micelles have been simulated in an aqueous solution of single-charged counterions using the molecular dynamics method. It has been demonstrated that the contribution of water molecules needs to be explicitly taken into account when computing the electrical field strength of a micelle. This contribution results in a complex local dependence of the electric charge and gives rise to a charge reversal region in the immediate vicinity of the micelle crown, thereby causing a nonmonotonic behavior of the electric potential. The computations have been performed for both cationic and anionic micelles. A model micelle consists of a rigid hydrocarbon core (impenetreable to water molecules and counterions) and cationic fragments of a surfactant. Data obtained for three molecular models of water (SPC, TIP5P, and two-centered S2 models) have been compared with the results of the continual description of the solvent. For all water models, its local contribution to the electric field around micelles is significant even at large distances from the particle surface. Pleiades Publishing, Ltd., 2015 Vanin A. Institute of Chemistry, St. Petersburg State University, Universitetskii pr. 26, 198554, St. Petersburg, Russia aut Brodskaya E. Institute of Chemistry, St. Petersburg State University, Universitetskii pr. 26, 198554, St. Petersburg, Russia aut Colloid Journal Pleiades Publishing 77/4(2015-07-01), 409-417 1061-933X 77:4<409 2015 77 10595 https://doi.org/10.1134/S1061933X15030199 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1134/S1061933X15030199 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Vanin A. Institute of Chemistry, St. Petersburg State University, Universitetskii pr. 26, 198554, St. Petersburg, Russia aut NATIONALLICENCE 700 1- Brodskaya E. Institute of Chemistry, St. Petersburg State University, Universitetskii pr. 26, 198554, St. Petersburg, Russia aut NATIONALLICENCE 773 0- Colloid Journal Pleiades Publishing 77/4(2015-07-01), 409-417 1061-933X 77:4<409 2015 77 10595