Research output: Contribution to journal › Article
Effect of water on the local electric potential of simulated ionic micelles. / Brodskaya, E.N.; Vanin, A.A.
In: Journal of Chemical Physics, Vol. 143, 2015, p. 044707.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Effect of water on the local electric potential of simulated ionic micelles
AU - Brodskaya, E.N.
AU - Vanin, A.A.
PY - 2015
Y1 - 2015
N2 - Ionic micelles in an aqueous solution containing single-charged counter-ions have been simulated by molecular dynamics. For both cationic and anionic micelles, it has been demonstrated that explicit description of solvent has strong effect on the micelle’s electric field. The sign of the local charge alters in the immediate vicinity of the micellar crown and the electric potential varies nonmonotonically. Two micelle models have been examined: the hybrid model with a rigid hydrocarbon core and the atomistic model. For three molecular models of water (Simple Point Charge model (SPC), Transferable Intermolecular Potential 5- Points (TIP5P) and two-centered S2), the results have been compared with those for the continuum solvent model. The orientational ordering of solvent molecules has strong effect on the local electric field surprisingly far from the micelle surface.
AB - Ionic micelles in an aqueous solution containing single-charged counter-ions have been simulated by molecular dynamics. For both cationic and anionic micelles, it has been demonstrated that explicit description of solvent has strong effect on the micelle’s electric field. The sign of the local charge alters in the immediate vicinity of the micellar crown and the electric potential varies nonmonotonically. Two micelle models have been examined: the hybrid model with a rigid hydrocarbon core and the atomistic model. For three molecular models of water (Simple Point Charge model (SPC), Transferable Intermolecular Potential 5- Points (TIP5P) and two-centered S2), the results have been compared with those for the continuum solvent model. The orientational ordering of solvent molecules has strong effect on the local electric field surprisingly far from the micelle surface.
KW - Micelles Double layers Solvents Surface structure Micellar systems
U2 - 10.1063/1.4927089
DO - 10.1063/1.4927089
M3 - Article
VL - 143
SP - 044707
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
ER -
ID: 3942082