Investigating localization of a tetrapropylammonium ion in a micellar solution of sodium dodecylsulfate by means of molecular dynamics simulation
Abstract
Localization of a tetrapropylammonium ion in a micellar solution of sodium dodecylsulfate has been investigated by means of molecular dynamics simulation. Strong adsorption of the ion on the micelle surface was revealed. Diffusion coefficient of the ion in pure water and on the micelle surface were calculated. Decreasing the mobility of the ion after adsorption was found.
Downloads
References
Mchedlov-Petrosyan N.O. Differencirovanie sily organicheskih kislot v istinnyh i organizo-vannyh rastvorah. // Harkov: Izdatelstvo Harkovskogo nacionalnogo universiteta imeni V.N. Karazina. 2004. 326 s.
Liu G., Zhang H., Liu G., Yuan S., Liu C. Tetraalkylammonium interactions with dodecyl sul-fate micelles: a molecular dynamics study // Phys. Chem. Chem. Phys. 2016. Vol.18. P.878 885.
Roussel G., Michaux C., Perpete E.A. Multiscale molecular dynamics simulations of sodium dodecylsulfate micelles: from coarse-grained to all-atom resolution. // J. Mol. Model. 2014. Vol.20. P.2469.
Wang J., Wolf R.M., Caldwell J.W., Kollman P.A., Case D.A. Development and Testing of a General Amber Force Field. // J. Comput. Chem. 2004. Vol.25, No.9. P.1157–1174.
Yan H., Yuan S.L., Xu G.Y., Liu C.B. Effect of Ca2+ and Mg2+ Ions on Surfactant Solutions Investigated by Molecular Dynamics Simulation. // Langmuir. 2010. Vol.26, No.13. P.10448 10459.
Alex A. Granovsky, Firefly version 8, www http://classic.chem.msu.su/gran/firefly/index.html
Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., Montgomery J.A. General Atomic and Molecular Electronic Structure System. // J. Comput. Chem. 1993. Vol.14. P.1347–1363.
Bayly C.I., Cieplak P., Cornell W., Kollman P.A. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model. // J. Phys. Chem. 1993. Vol.97, No.40. P.10269–10280.
Abraham M.J., Murtola T., Schulz R., Pall S., Smith J.C., Hess B., Lindahl E.. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to su-percomputers. // SoftwareX. 2015. Vol.1–2. P.19–25.
Grieser F., Drummond C.J. The physicochemical properties of self-assembled surfactant ag-gregates as determined by some molecular spectroscopic probe techniques. // J. Phys. Chem. 1988. Vol.92. P.5580-5593.
