- Tytuł:
- Influence of Temperature on the Properties of Cellulose Iβ based on Molecular Dynamics Simulations
- Autorzy:
-
Huang, Shuang
Wu, Xin
Li, Peixing - Powiązania:
- https://bibliotekanauki.pl/articles/2056296.pdf
- Data publikacji:
- 2021
- Wydawca:
- Sieć Badawcza Łukasiewicz - Instytut Biopolimerów i Włókien Chemicznych
- Tematy:
-
cellulose Iβ
molecular dynamics simulation
Mulliken population
movement of chain
hydrogen bond - Opis:
- Natural plants, such as cotton and linen, are rich in cellulose Iβ. The properties of cellulose Iβ under different temperatures was studied using molecular dynamics simulations. Firstly, the crystal of cellulose Iβ was built. To verify the model, the X-ray fibre diffraction and thermal expansion coefficients were calculated, which were found to agree with experimental results. Then the Mulliken population of the bonds were computed and the movement of the centre chain and hydrogen bonds studied over the range 300-550 K using a PCFF force field. The results of the Mulliken population reveal the three steps of pyrolysis. The higher the temperature is, the more intensely the movement of the centre chain is. However, the impact of temperature on the movement of the centre chain is not obvious. From 300 K to 550 K, the total number of hydrogen bonds decreased by only 20%. Moreocer, the rupture of intrachain hydrogen bonds and the formation of interchain hydrogen bonds at 400 K~450 K temperature occurred.
- Źródło:
-
Fibres & Textiles in Eastern Europe; 2021, 6 (150); 32--36
1230-3666
2300-7354 - Pojawia się w:
- Fibres & Textiles in Eastern Europe
- Dostawca treści:
- Biblioteka Nauki
Artykuł