Naslov
Computational analysis of fatty acid stack stability in nonpolar medium

Autori
Despotović, Siniša ; Despotović, Ines

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, ostalo

Izvornik
LUBRICANTS 2015, Book of Abstracts / - , 2015

Skup
48th Lubricants and Base Oils Symposium

Mjesto i datum
Rovinj, Hrvatska, 14.10.2015. - 16.10.2015

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
fatty acid; stack formation; quantum chemical calculations

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Kemijsko inženjerstvo

POVEZANOST RADA