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Abstract
We present a dissipative particle dynamics (DPD) model capable of capturing the liquid state phase behaviour of non-ionic surfactants from the alkyl ethoxylate (CnEm) family. The model is based upon our recent work [Anderson et al., J. Chem. Phys. 2017, 147, 094503] but adopts tighter control of the molecular structure by setting the bond angles with guidance from molecular dynamics simulations. Changes to the geometry of the surfactants were shown to have little effect on the predicted micelle properties of sampled surfactants, or the water-octanol partition coefficients of small molecules, when compared to the original work. With these modifications the model is capable of reproducing the binary water-surfactant phase behaviour of nine surfactants (C8E4, C8E5, C8E6, C10E4, C10E6, C10E8, C12E6, C12E8 and C12E12) with a good degree of accuracy.
Supplementary materials
Title
Supporting Information
Description
In the Supporting Information we provide an assessment of the phase behavior for C12E6 and C8E4 determined using the Johnston et al. and Lavagnini et al. DPD interaction parameters with the methods outlined in the main article. Also presented are plots of the eigenvalues of the orientational order parameter for C12E6 and C8E4 resulting from the model of Anderson et al. in support of Table 5 and the associated discussion.
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