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The potential of anthocyanins from blueberries as a natural dye for cotton : a combined experimental and theoretical study

Kim Phan (UGent) , Elias Van Den Broeck (UGent) , Veronique Van Speybroeck (UGent) , Karen De Clerck (UGent) , Katleen Raes (UGent) and Steven De Meester (UGent)
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Abstract
Natural dyes might be more environmentally sustainable compared to their synthetic counterparts, however in general their performance is worse. Therefore, typically metallic mordants are applied to improve the natural dye's affinity towards substrates, but this is not a suitable technique in a 'green story'. In this paper, we test the potential of using anthocyanins from blueberry waste for dyeing cotton with biomordants, which are selected to tailor the intermolecular interactions such as hydrogen bonds, ionic bonds and pi-pi interactions with the dye molecule. In the experimental part, parameters during extraction and dyeing were optimized (e.g. temperature, pH, dyeing time and concentration). The effect of the (bio)mordants was monitored by Fourier transform infrared spectroscopy, spectrophotometric measurements and standard ISO wash and light tests. It was shown that stannous chloride stands out as metallic mordant, while no biomordants show sufficient intermolecular interactions to replace this metal salt. The experimental study has been corroborated with a series of molecular modeling calculations to obtain more insight into the intermolecular interactions between dye and (bio)mordants. To this end, both static Density Functional Theory based calculations as semi-empirical and force field based molecular dynamics calculations have been performed. The results indeed confirm that, in general, too small interaction energies for the biomordants of interest with the dye molecules are found, in correspondence with experimental findings. Overall, by performing systematic experiments in combination with the interpretation of the molecular models, this study yields valuable insights into the development of green routes towards use of anthocyanins as a natural dye for cellulose-based materials.
Keywords
Anthocyanins, Cotton, Density functional theory (DFT), Molecular dynamics, Natural dye, ANTIOXIDANT ACTIVITY, THERMAL-DEGRADATION, RED-WINE, ADSORPTION, WATER, COPIGMENTATION, COLOR, EXTRACTION, STABILITY, DYNAMICS

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MLA
Phan, Kim, et al. “The Potential of Anthocyanins from Blueberries as a Natural Dye for Cotton : A Combined Experimental and Theoretical Study.” DYES AND PIGMENTS, vol. 176, 2020, doi:10.1016/j.dyepig.2019.108180.
APA
Phan, K., Van Den Broeck, E., Van Speybroeck, V., De Clerck, K., Raes, K., & De Meester, S. (2020). The potential of anthocyanins from blueberries as a natural dye for cotton : a combined experimental and theoretical study. DYES AND PIGMENTS, 176. https://doi.org/10.1016/j.dyepig.2019.108180
Chicago author-date
Phan, Kim, Elias Van Den Broeck, Veronique Van Speybroeck, Karen De Clerck, Katleen Raes, and Steven De Meester. 2020. “The Potential of Anthocyanins from Blueberries as a Natural Dye for Cotton : A Combined Experimental and Theoretical Study.” DYES AND PIGMENTS 176. https://doi.org/10.1016/j.dyepig.2019.108180.
Chicago author-date (all authors)
Phan, Kim, Elias Van Den Broeck, Veronique Van Speybroeck, Karen De Clerck, Katleen Raes, and Steven De Meester. 2020. “The Potential of Anthocyanins from Blueberries as a Natural Dye for Cotton : A Combined Experimental and Theoretical Study.” DYES AND PIGMENTS 176. doi:10.1016/j.dyepig.2019.108180.
Vancouver
1.
Phan K, Van Den Broeck E, Van Speybroeck V, De Clerck K, Raes K, De Meester S. The potential of anthocyanins from blueberries as a natural dye for cotton : a combined experimental and theoretical study. DYES AND PIGMENTS. 2020;176.
IEEE
[1]
K. Phan, E. Van Den Broeck, V. Van Speybroeck, K. De Clerck, K. Raes, and S. De Meester, “The potential of anthocyanins from blueberries as a natural dye for cotton : a combined experimental and theoretical study,” DYES AND PIGMENTS, vol. 176, 2020.
@article{8644170,
  abstract     = {Natural dyes might be more environmentally sustainable compared to their synthetic counterparts, however in general their performance is worse. Therefore, typically metallic mordants are applied to improve the natural dye's affinity towards substrates, but this is not a suitable technique in a 'green story'. In this paper, we test the potential of using anthocyanins from blueberry waste for dyeing cotton with biomordants, which are selected to tailor the intermolecular interactions such as hydrogen bonds, ionic bonds and pi-pi interactions with the dye molecule. In the experimental part, parameters during extraction and dyeing were optimized (e.g. temperature, pH, dyeing time and concentration). The effect of the (bio)mordants was monitored by Fourier transform infrared spectroscopy, spectrophotometric measurements and standard ISO wash and light tests. It was shown that stannous chloride stands out as metallic mordant, while no biomordants show sufficient intermolecular interactions to replace this metal salt. The experimental study has been corroborated with a series of molecular modeling calculations to obtain more insight into the intermolecular interactions between dye and (bio)mordants. To this end, both static Density Functional Theory based calculations as semi-empirical and force field based molecular dynamics calculations have been performed. The results indeed confirm that, in general, too small interaction energies for the biomordants of interest with the dye molecules are found, in correspondence with experimental findings. Overall, by performing systematic experiments in combination with the interpretation of the molecular models, this study yields valuable insights into the development of green routes towards use of anthocyanins as a natural dye for cellulose-based materials.},
  articleno    = {108180},
  author       = {Phan, Kim and Van Den Broeck, Elias and Van Speybroeck, Veronique and De Clerck, Karen and Raes, Katleen and De Meester, Steven},
  issn         = {0143-7208},
  journal      = {DYES AND PIGMENTS},
  keywords     = {Anthocyanins,Cotton,Density functional theory (DFT),Molecular dynamics,Natural dye,ANTIOXIDANT ACTIVITY,THERMAL-DEGRADATION,RED-WINE,ADSORPTION,WATER,COPIGMENTATION,COLOR,EXTRACTION,STABILITY,DYNAMICS},
  language     = {eng},
  pages        = {19},
  title        = {The potential of anthocyanins from blueberries as a natural dye for cotton : a combined experimental and theoretical study},
  url          = {http://dx.doi.org/10.1016/j.dyepig.2019.108180},
  volume       = {176},
  year         = {2020},
}

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