Molecular dynamics study of solubilization of cyclohexane, benzene, and phenol into mixed micelles composed of sodium dodecyl sulfate and octaethylene glycol monododecyl ether

Kosuke Takeda; Kazushi Fujimoto; Noriyuki Yoshii; Susumu Okazaki

doi:10.1002/jcc.26047

journal article Aug 20, 2019

Molecular dynamics study of solubilization of cyclohexane, benzene, and phenol into mixed micelles composed of sodium dodecyl sulfate and octaethylene glycol monododecyl ether

Kosuke Takeda

Kazushi Fujimoto

Noriyuki Yoshii

Susumu Okazaki

Journal of Computational Chemistry Vol. 40 No. 31 pp. 2722-2729 · Wiley

View at Publisher Save 10.1002/jcc.26047

Abstract

Molecular dynamics calculations of a mixed micelle composed of sodium dodecyl sulfate (SDS) and octaethylene glycol monododecyl ether (C12E8) were performed for six compositions (SDS/C12E8 = 100/0, 80/20, 60/40, 40/60, 20/80, and 0/100) to investigate the composition dependence of the mixed micelle structure and solubilization of cyclohexane, benzene, and phenol molecules by the micelle. The radial density distribution of the hydrophilic polyoxyethylene (POE) group of C12E8 as a function of distance from the micelle center is very sharp for micelles with high SDS content because the POE group captures a Na+ ion in solution and wraps around it to form a compact crown‐ether‐like complex. The hydrophobic dodecyl groups of SDS and C12E8 were separately distributed in the mixed micelle core. ΔG(r) evaluated for each solute showed that despite the structural changes of the micelle the binding strength of the solute molecules to the micelle did not change significantly. © 2019 Wiley Periodicals, Inc.

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References

Details

Published: Aug 20, 2019
Vol/Issue: 40(31)
Pages: 2722-2729
License: View

Authors

K

Kosuke Takeda

Analytical Science Research Laboratories Kao Corporation 1334 Minato, Wakayama‐Shi Wakayama 640‐8580 Japan; Department of Materials Chemistry Nagoya University Furo‐Cho, Chikusa‐Ku, Nagoya Aichi 464‐8603 Japan

K

Kazushi Fujimoto

Department of Materials Chemistry Nagoya University Furo‐Cho, Chikusa‐Ku, Nagoya Aichi 464‐8603 Japan

N

Noriyuki Yoshii

Department of Materials Chemistry Nagoya University Furo‐Cho, Chikusa‐Ku, Nagoya Aichi 464‐8603 Japan; Center for Computational Science, Graduate School of Engineering Nagoya University Furo‐Cho, Chikusa‐Ku, Nagoya Aichi 464‐8603 Japan

S

Susumu Okazaki

Department of Materials Chemistry Nagoya University Furo‐Cho, Chikusa‐Ku, Nagoya Aichi 464‐8603 Japan; Center for Computational Science, Graduate School of Engineering Nagoya University Furo‐Cho, Chikusa‐Ku, Nagoya Aichi 464‐8603 Japan

Funding

Japan Society for the Promotion of Science Award: JP26410012

Ministry of Education, Culture, Sports, Science and Technology Award: hp150275

Cite This Article

Kosuke Takeda, Kazushi Fujimoto, Noriyuki Yoshii, et al. (2019). Molecular dynamics study of solubilization of cyclohexane, benzene, and phenol into mixed micelles composed of sodium dodecyl sulfate and octaethylene glycol monododecyl ether. Journal of Computational Chemistry, 40(31), 2722-2729. https://doi.org/10.1002/jcc.26047

Molecular dynamics study of solubilization of cyclohexane, benzene, and phenol into mixed micelles composed of sodium dodecyl sulfate and octaethylene glycol monododecyl ether

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