Influence of Temperature on the Properties of Cellulose Iβ based on Molecular Dynamics Simulations

• Autorzy: Huang Shuang , Wu Xin , Li Peixing

Identyfikatory

DOI

10.5604/01.3001.0015.2719

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

cellulose Iβ; molecular dynamics simulation; Mulliken population; movement of chain; hydrogen bond

• Wydawca: Sieć Badawcza Łukasiewicz - Łódzki Instytut Technologiczny
• Czasopismo: Fibres & Textiles in Eastern Europe
• Rocznik: 2021
• Tom: Vol. 29, no. 6 (150)
• Strony: 32--36
• Opis fizyczny: Bibliogr. 22 poz., rys., tab.

Twórcy

autor

Huang Shuang

• Shanghai University of Engineering Science, College of Mechanical and Automotive Engineering, No 333 Longteng Road, Songjiang, Shanghai 201620, China

• https://orcid.org/0000-0002-7361-7488

autor

Wu Xin

• Shanghai University of Engineering Science, College of Mechanical and Automotive Engineering, No 333 Longteng Road, Songjiang, Shanghai 201620, China

autor

Li Peixing

• Shanghai University of Engineering Science, College of Mechanical and Automotive Engineering, No 333 Longteng Road, Songjiang, Shanghai 201620, China

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