Rheological model for micelles in solution from molecular dynamics

EO Castrejon-Gonzalez and VEM Banos and JFJ Alvarado and V Rico-Ramirez and J Castillo-Tejas and H Jimenez-Islas, JOURNAL OF MOLECULAR LIQUIDS, 198, 84-93 (2014).

DOI: 10.1016/j.molliq.2014.07.016

Non-equilibrium molecular dynamics was performed to determine the rheological behavior of micelles in solution. Different concentrations of surfactants molecules immersed into two types of solvents were studied. Three regions in the flow curve were,obtained: i) A first Newtonian plateau, ii) a second shear-thinning region and iii) a third shear-thickening region. Data from flow curve were well fitted to a proposed model based on the Carreau-Yasuda equation. Molecular snapshots and static structure factor were determined to complement the structure information. Results are in qualitative agreement with experimental data. (C) 2014 Elsevier B.V. All rights reserved.

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