Abstract:

This data provides simulated volumes of micellization of sodium decylsulfate, decyltrimethylammonium bromide, and C10E5 as a function of pressure clearly showing a change in volume with increasing pressure characteristic of a maximum in their CMCs (i.e., re-entrant micellization) Associated with paper DOI: 10.1021/la402798f

Suggested Citation:

Meng, Bin and Hank Ashbaugh. 2014. Simulations of pressure re-entrant dispersant micellization. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N7S46PXK

Publications:

Meng, B., & Ashbaugh, H. S. (2013). Pressure Reentrant Assembly: Direct Simulation of Volumes of Micellization. Langmuir, 29(48), 14743–14747. doi:10.1021/la402798f

Purpose:

We present a direct molecular simulation analysis of the volumes of micellization of an anionic, cationic, and nonionic surfactant in aqueous solution at pressures up to 2500 bar. Excellent agreement with experiment is observed.

Data Parameters and Units:

Simulated Surfactants: 1. anionic sodium decylsulfate (SDeS, formula C10H21SO4–Na+) 2. cationic decyltrimethylammonium bromide (DeTAB, formula C10H21N(CH3)3+Br–) 3. nonionic pentaethylene glycol monodecyl ether (C10E5, formula C10H21(OCH2CH2)5OH) 4. nonane Data for Figure 2 and 3. Pressure (bar), [monomer, micelle] Surfactant Partial Molar Volume (ml/mol), Kirkwoood-Buff volume (ml/mol), head (ml/mol), tail (ml/mol). Data for Figure 4. Pressure (bar), r (angle), tail density (ang^-3), head density (ang^-3).

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