Abstract:

This dataset contains the data used in the paper “Effect of hydrostatic pressure on gas solubilization in micelles” that appeared in Langmuir in 2015. In this work molecular dynamics simulations of anionic sodium decylsulfate (SDeS) and nonionic pentaethylene glycol monodecyl ether (C10E5) micelles in water have been performed to examine the impact of hydrostatic pressure on argon solubilization as a function of pressure. The data in this data set shows details of the interaction between argon and micelles of SDeS and C10E5 in water as a function of pressure at 25 C. Figure 1 data describes the potential of mean force between argon and the micelles as a function of distance from the micelle centers of mass. Figure 2 describes the chemical potential of argon in bulk water and octane as a function of pressure. Figure 3 breaks the potential of mean force down into it’s free energy and volumetric components through fitting to the pressure. Figure 4 reports the preferential interaction coefficient between the micelles and argon as a function of pressure determined from simulation and a simple model. The figure 5 data reports the density of the micelle head and tail group units as a function of distance from the center of mass of the micelle.

Suggested Citation:

Henry Ashbaugh. 2016. Dataset for: Effect of hydrostatic pressure on gas solubilization in micelles. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N76Q1V7C

Publications:

Meng, B., & Ashbaugh, H. S. (2015). Effect of Hydrostatic Pressure on Gas Solubilization in Micelles. Langmuir, 31(11), 3318–3325. doi:10.1021/la503646z

Purpose:

We report molecular simulation results for the solubility of Argon in micelles as a function of pressure to determine how subsea injection can impact dispersant efficacy.

Data Parameters and Units:

Figure1: SDeS simulation and C10E5 simulation - pressure (bar) (1, 500, 1000, 1500, 2000, 2500); r (angstrom); mu (kJ/mol). Figure2: pressure (bar)(1, 500, 1000, 1500, 2000, 2500); mu (kJ/mol); volume (cm^3/mol). Figure3: r (angstrom); volume (cm^3/mol); mu (kJ/mol). Figure4: pressure (bar) (1, 500, 1000, 1500, 2000, 2500); preferential interaction coefficient (kJ/mol M); error. Figure5: r (angstrom); tail density (ang ^-3); head density (ang ^-3); pressure (bar) (1, 2500). Expt: Solubility coefficient (Cm, M); Temperature (T, degrees C); Critical micelle concentration (CMC).

Methods:

Molecular simulations were performed using GROMACS 4.0 using the generalized amber force field for the micelle and the TIP4P/EW model for water

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