Molecular Dynamics of Decane Solubilization and Diffusion of Aggregates Consisting of Surfactant and Decane Molecules in Aqueous Solutions

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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

BibTeX

@article{acccec4bfea249b796d66fd1e4bd792e,

title = "Molecular Dynamics of Decane Solubilization and Diffusion of Aggregates Consisting of Surfactant and Decane Molecules in Aqueous Solutions",

abstract = "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.",

keywords = "DODECYL-SULFATE MICELLE, GENERAL FORCE-FIELD, COMPUTER-SIMULATION, GROMACS, WATER, COEFFICIENTS, TRANSPORT, KINETICS, PACKAGE, SIZE",

author = "Volkov, {N. A.} and Eroshkin, {Yu A.} and Shchekin, {A. K.} and Koltsov, {I. N.} and Tretyakov, {N. Yu} and Turnaeva, {E. A.} and Volkova, {S. S.} and Groman, {A. A.}",

note = "Publisher Copyright: {\textcopyright} 2021, Pleiades Publishing, Ltd.",

year = "2021",

month = jul,

day = "1",

doi = "10.1134/s1061933x21040141",

language = "English",

volume = "83",

pages = "406--417",

journal = "Colloid Journal",

issn = "1061-933X",

publisher = "Pleiades Publishing",

number = "4",

}

RIS

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.

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