The surfactant shell stabilising the calcium cabonate core in overbased detergent additives of lubricant base oils was characterised by computational and experimental methods, comprising classical force-field based molecular simulations and spin-probe Electron Spin Resonance spectroscopy. An atomistic model is proposed for the detergents micelle structure. The dynamical behaviour observed during diffusion simulations of three nitroxide spin-probe molecules into micelle models could be correlated to their mobility as determined from ESR spectra analysis. The molecular mobility was found to be dependent on the chemical nature of the surfactants in the micelle external shell. © Springer-Verlag Berlin Heidelberg 2007.
CITATION STYLE
Frigerio, F., & Montanari, L. (2007). Characterisation of the surfactant shell stabilising calcium carbonate dispersions in overbased detergent additives: Molecular modelling and spin-probe-ESR studies. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 4488 LNCS, pp. 272–279). Springer Verlag. https://doi.org/10.1007/978-3-540-72586-2_39
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