Characterisation of the Surfactant Shell Stabilising Calcium Carbonate Dispersions in Overbased Detergent Additives: Molecular Modelling and Spin-Probe-ESR Studies

  • Authors:

  • Francesco Frigerio;Luciano Montanari

  • Affiliations:

  • ENI R&M, SDM-CHIF, via Maritano 26, 20097 San Donato Milanese, Italy;ENI R&M, SDM-CHIF, via Maritano 26, 20097 San Donato Milanese, Italy

  • Venue:
  • ICCS '07 Proceedings of the 7th international conference on Computational Science, Part II
  • Year:
  • 2007

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Abstract

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.