Research output: Contribution to journal › Article › peer-review
Molecular Dynamics of Decane Solubilization and Diffusion of Aggregates Consisting of Surfactant and Decane Molecules in Aqueous Solutions. / Volkov, N. A.; Eroshkin, Yu A.; Shchekin, A. K.; Koltsov, I. N.; Tretyakov, N. Yu; Turnaeva, E. A.; Volkova, S. S.; Groman, A. A.
In: Colloid Journal, Vol. 83, No. 4, 01.07.2021, p. 406-417.Research output: Contribution to journal › Article › peer-review
}
TY - JOUR
T1 - Molecular Dynamics of Decane Solubilization and Diffusion of Aggregates Consisting of Surfactant and Decane Molecules in Aqueous Solutions
AU - Volkov, N. A.
AU - Eroshkin, Yu A.
AU - Shchekin, A. K.
AU - Koltsov, I. N.
AU - Tretyakov, N. Yu
AU - Turnaeva, E. A.
AU - Volkova, S. S.
AU - Groman, A. A.
N1 - Publisher Copyright: © 2021, Pleiades Publishing, Ltd.
PY - 2021/7/1
Y1 - 2021/7/1
N2 - Abstract: All-atom molecular dynamics has been employed to study the processes of self-aggregation and solubilization in aqueous solutions that contain decane, ionic and nonionic surfactants, and additives of salts. In particular, micellization of an anionic surfactant (sodium dodecyl sulfate) in an aqueous solution has been simulated in the presence of a hydrocarbon (decane) at preset temperature and pressure and different initial surfactant and hydrocarbon concentrations in the solution. Moreover, self-aggregation has been simulated in systems containing water, decane, and a mixture of anionic (sodium dodecyl sulfate) and nonionic (hexaethylene glycol monodecyl ether, C10E6) both in a salt-free solution and in the presence of sodium chloride, calcium chloride, or a mixture thereof. Diffusion coefficients have been calculated for aggregates consisting of hydrocarbon and surfactant aggregates, and the viscosities of corresponding aqueous solutions have been estimated. The viscosities have been calculated in simulation cells containing either one or several aggregates.
AB - Abstract: All-atom molecular dynamics has been employed to study the processes of self-aggregation and solubilization in aqueous solutions that contain decane, ionic and nonionic surfactants, and additives of salts. In particular, micellization of an anionic surfactant (sodium dodecyl sulfate) in an aqueous solution has been simulated in the presence of a hydrocarbon (decane) at preset temperature and pressure and different initial surfactant and hydrocarbon concentrations in the solution. Moreover, self-aggregation has been simulated in systems containing water, decane, and a mixture of anionic (sodium dodecyl sulfate) and nonionic (hexaethylene glycol monodecyl ether, C10E6) both in a salt-free solution and in the presence of sodium chloride, calcium chloride, or a mixture thereof. Diffusion coefficients have been calculated for aggregates consisting of hydrocarbon and surfactant aggregates, and the viscosities of corresponding aqueous solutions have been estimated. The viscosities have been calculated in simulation cells containing either one or several aggregates.
KW - DODECYL-SULFATE MICELLE
KW - GENERAL FORCE-FIELD
KW - COMPUTER-SIMULATION
KW - GROMACS
KW - WATER
KW - COEFFICIENTS
KW - TRANSPORT
KW - KINETICS
KW - PACKAGE
KW - SIZE
UR - http://www.scopus.com/inward/record.url?scp=85112719096&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/de95bdcf-73c5-3186-a200-b4db2524fcbd/
U2 - 10.1134/s1061933x21040141
DO - 10.1134/s1061933x21040141
M3 - Article
AN - SCOPUS:85112719096
VL - 83
SP - 406
EP - 417
JO - Colloid Journal
JF - Colloid Journal
SN - 1061-933X
IS - 4
ER -
ID: 84965833