Sodium decanoate-decanol

A final example of the simulation of a complex system is a series of MD simulations of bilayer membranes. Membranes are crucial constituents of living organisms they are the scene for many important biological processes. Experimental data are known for model systems for example for the system sodium decanoate, decanol and water that forms smectic liquid crystalline structures at room temperature, with the lipids organized in bilayers. 

Measurement of correlation times in H2O, dodecane, C2H5OH and sodium dodecyl sulfate solution. Measurements in sodium decanoate, decanol, water. 

For some spectroscopic applications lyotropic lamellar mesophases of soaps may be of great value. Lamellar liquid crystals are formed in sodium decanoate-decanol-water systems [14]. A convenient system is obtained by mixing 28 wt% sodium... 

Figure 9.3. (a) Experimental solubility curve of decanol in sodium decanoate-water solution at 40 C (27). (b) Calculated solubility curve of decanol in sodium decanoate-water solution at 40°C, obtained with the model developed by Jonsson and co-workers (27). (c) Predicted octanol solubility in potassium decanoate-water solution (28). (Reprinted with permission from the American Chemical Society, copyright 1992)... 

Figure 3- Snapshot from an equilibrated simulation of a smectic bilayer system sodium ions (A), decanoate ions (chain with forked end) and decanol molecules (linear chain). The projection of all atoms is given.

In smectic mesophase of aerosol-OT—water decanol-decanoate-water and 4-n-butyloxybenzylidene-4 -acetoaniline. (Aerosol-OT = sodium l,4-bis(2-ethylhexyl)sulfosuccinate). ... 

We can proceed in the opposite direction too. Consider, for example, a mixture of 1-decanol and decanoic acid. 1-Decanol is not soluble in water and does not react with sodium hydroxide. However, decanoic acid reacts with sodium hydroxide and thus dissolves in the basic solution. 

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