engleski

Computational analysis of fatty acid stack stability in nonpolar medium

It is a well-known that salts of some fatty acids aggregate in fibrillary formation in presence of the nonpolar liquids. In some systems water can boost this effect by thickening and tightening the blend into a paste. In this paper we have investigated stack formation of lithium 12-hydroxy-stearate molecules in both systems with and without water. Quantum chemical calculations have been carried out in order to find the most stable stack formation. Spatial structures and the free energy of the various stacks have been analysed and the results will be presented at the conference. The computational analysis of fatty acid behaviour in various media could simplify the synthesis of grease soaps and manufacture of lubricating greases.

fatty acid; stack formation; quantum chemical calculations

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