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Ultra Small Angle X-Ray Scattering for Pure Tristearin and Tripalmitin: Model Predictions and Experimental Results

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Abstract

Computer simulations in a 3-dimensional cubic space were carried out to (a) model the formation of grains of the triacylglycerols (TAGs), pure tristearin (SSS) and tripalmitin (PPP), and (b) compute structure functions, S(q), of the resulting grain boundaries. It was found that the generally-accepted process of grain creation leading to the formation of grain boundaries yielded results in accord with experimental data while an alternative procedure which created grain boundaries in an ad hoc way, did not. For the models, it was found that S(q) exhibited a slope of approximately −2 for higher q-values and a slope of approximately −3 for lower values of q. Broad localized peaks were observed at q ≈ 0.32u − 1, where u indicates the units used to define the simulation space. The localized peaks, indicating the characteristic dimensions of the grain boundaries, predict that this size is d ≈ 11 u. Experimental studies were carried out on pure SSS and PPP, using Ultra Small Angle X-Ray Scattering (USAXS), in the region 1 × 10−4 Å−1 < q < 6 10−2 Å−1 A section of the scattering profiles observed were interpreted in terms of the surface fractal morphology of grain boundaries surrounding the nano-scale voids - nanovoids - in the material. It was observed that the average volume of the nanovoids were characterized by a radius of gyration R g1 of about 370 ± 20 nm for SSS and 437 ± 28 nm for PPP when the Unified Fit software was used. Not surprisingly, the surface fractal dimension, D s , associated with R g1 was similar for both SSS and PPP, giving D s(sss) ~ 2.1 and D s(ppp) ~ 2.2. This is in accord with an interpretation that the nanovoid boundaries are rough 2-dimensional surfaces. A slope of approximately −3.0 was observed for the region of 1 × 10−4 Å−1 < q < 4 × 10−4 Å−1 for both materials, indicating that the distribution of the grain boundary surfaces is random. These results are in complete accord with the predictions of the models. We found that 1 μ ≈ 500 Å so that a model nanovoid size of ∼ 11u is in accord with the sizes deduced from radii of gyration.

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Acknowledgements

It is a pleasure to thank Jan Ilavsky (APS, Argonne) for his input. This work was supported by the Natural Sciences and Engineering Research Council of Canada and by the Atlantic Computational Excellence Network (ACEnet). ChemMatCARS Sector 15 is principally supported by the National Science Foundation/Department of Energy under grant number NSF/CHE-0822838. Use of the Advanced Photon Source was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.

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Authors and Affiliations

  1. Food Science Department, University of Guelph, Guelph, ON, Canada

    Fernanda Peyronel, Alejandro G. Marangoni & David A. Pink

  2. Physics Department, St. Francis Xavier University, Antigonish, NS, Canada

    Bonnie Quinn & David A. Pink

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  1. Fernanda Peyronel
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  2. Bonnie Quinn
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  3. Alejandro G. Marangoni
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  4. David A. Pink
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Correspondence to David A. Pink.

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Peyronel, F., Quinn, B., Marangoni, A.G. et al. Ultra Small Angle X-Ray Scattering for Pure Tristearin and Tripalmitin: Model Predictions and Experimental Results. Food Biophysics 9, 304–313 (2014). https://doi.org/10.1007/s11483-014-9365-0

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