1. Molecular arrangement of cellulose bio-nanofibers in formation of higherorder assemblies.
- Author
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Azimzadeh Irani, Maryam, Askari, Hossein, Jahanfar, Mehdi, Nasehi, Mazda, and Hamedi, Akram
- Subjects
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CELLULOSE , *CELLULOSE fibers , *POLYMERS , *SCANNING electron microscopy , *POLYMER structure , *MOLECULAR dynamics - Abstract
Cellulose nanofibers are extensively used in cosmetics, biomaterials, and aerodynamics industries. Providing several unique properties such as lightness, heat and pressure resistance. The key to engineering the applications of cellulose nanofibers lies within the molecular mechanism of the nanofibers arrangements to build higher order assemblies such as cellulose bundles. In this study, extensive atomistic molecular dynamics (MD) simulations, structural modeling and Scanning Electron Microscopy (SEM) approaches were used to explore the molecular mechanism of cellulose nanofibers arrangement. Four systems were explored in MD simulations including; two cellulose polymers of same length, two polymers where one is elongated, four polymers of same length and two planes consisting of four elongated polymers each. It was shown that the two polymers form a "cylindrical" arrangement regardless of their length. In this study the distance between the two polymers in the cylindrical structure is 3–5 Å. Upon elongation of the polymers, the arrangement becomes more stable. By increasing the number of polymers to four, a "plane" arrangement is formed.The distance between the polymers in such arrangement is 10-15 Å. Two planes that are built of elongated polymers maintain the plane arrangement as larger stacks. That are formed at a distance of 12–14 Å. A network of inter and intra fibers hydrogen bonds are the major interactions in formation and maintenance of these arrangements. Results of SEM shows that the polymer length does not alter the thickness of the nanofibers. Suggesting that the physical and mechanical properties of the fibers remain intact. Formation of the cylinder arrangement upon cross-linking of the fibers is stable. And by increasing the number of cylindrical units, the plane arrangement will be formed. This is the first comprehensive molecular mechanism of cellulose nanofibers arrangements at the atomic level. That could pave the path for further engineering of cellulose nanofibers for medical and industrial purposes. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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