Croatica Chemica Acta, Vol. 91 No. 3, 2018.
Original scientific paper
https://doi.org/10.5562/cca3328
Molecular Design of Sugar-Based Polyurethanes
Min-Yen Lu
; Computational Molecular Design Research Group, Institute of Chemistry, Faculty of Material Science and Engineering, University of Miskolc, Miskolc, Egyetemváros, 3515, Hungary
Attila Surányi
; Computational Molecular Design Research Group, Institute of Chemistry, Faculty of Material Science and Engineering, University of Miskolc, Miskolc, Egyetemváros, 3515, Hungary
Béla Viskolcz
; Computational Molecular Design Research Group, Institute of Chemistry, Faculty of Material Science and Engineering, University of Miskolc, Miskolc, Egyetemváros, 3515, Hungary
Béla Fiser
orcid.org/0000-0003-0603-4626
; Computational Molecular Design Research Group, Institute of Chemistry, Faculty of Material Science and Engineering, University of Miskolc, Miskolc, Egyetemváros, 3515, Hungary
Abstract
Polyurethane (PUs) are present in many aspects of everyday lives such as the rigid foam insulation panel in construction, seat cushion in automotive and elastomeric materials in medical industries. Conventional PUs are made from petrochemical based starting materials which raised severe health and environmental concerns. The substitution of petro-based polyols with carbohydrate polyols have shown to improve biodegradability and mechanical properties of PUs. Reaction pathways were examined with density functional theory to design novel environmental friendly polyurethanes. Based on the calculated thermodynamic properties, the reactivity of sugars towards isocyanates was compared. Fructose was found to be the most reactive as the corresponding fructose-isocyanate reaction has the lowest energy barrier of 135.6 kJ/mol. Therefore, the results obtained have encouraged the synthesis of fructose-based polyurethane foam. The synthesis was successful, and the produced fully fructose-based foam was stable with minimal sign of shrinkage.
This work is licensed under a Creative Commons Attribution 4.0 International License.
Keywords
Polyurethanes; Natural Polyols; Carbohydrates; Density Functional Theory; Molecular Modelling
Hrčak ID:
202767
URI
Publication date:
29.12.2018.
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