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The conformational search, the stability, fragment interaction and resistance to acidic attack of epoxyl-polyurethanes in different solvent media

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Abstract

Natural-based polyols are seen by polyurethane industries as an alternative to the petroleum-based polyols because of increasing challenges due to the oil crisis and global warming. In this research, four different derivatives of bio-polyols are examined, which include the precursor Jatropha curcas oil (JC) that was extracted from Jatropha curcas seeds, as well as the derivatives epoxidated-polyol (EJ), hydroxylated epoxy-polyol (JP) and epoxy-polyurethane (JU). The computational studies provide more insight into their experimentally observed properties and can be useful in further customized design of this type of bio-polyols for industrial application. Results show that the JU monomer is more stable in terms of potential energy, level of atomic fluctuation, diffusion, radial distribution function, and with properties indicating the possibility of forming the best crystal solid. Monomer JU is also found to have the best resistance to acidic attack, using the results from the interaction energy, radial distribution function (RDF) and level of diffusion.

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Funding

The authors would like to acknowledge the University of the Free State and the NRF in South Africa for financial support (Grant Nos: 109673, 113327 and 96111), and CHPC for the simulation facilities.

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Authors and Affiliations

  1. Department of Chemistry, University of the Free State, PO Box 339, Bloemfontein, 9300, South Africa

    Adebayo A. Adeniyi & Jeanet Conradie

  2. Department of Industrial Chemistry, Federal University Oye Ekiti, Oye Ekiti, Ekiti State, Nigeria

    Adebayo A. Adeniyi & Cecilia O. Akintayo

  3. Department of Chemistry, Ekiti State University, Ado Ekiti, Ekiti State, Nigeria

    Emmanuel T. Akintayo

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  1. Adebayo A. Adeniyi
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Correspondence to Adebayo A. Adeniyi.

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Adeniyi, A.A., Akintayo, C.O., Akintayo, E.T. et al. The conformational search, the stability, fragment interaction and resistance to acidic attack of epoxyl-polyurethanes in different solvent media. Struct Chem 31, 861–875 (2020). https://doi.org/10.1007/s11224-019-01470-2

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  • DOI: https://doi.org/10.1007/s11224-019-01470-2

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