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Lu Yang, Dongyuan Du, Jingwen Zhang, Chao Tang. A Comparative Simulation: The Difference between Chemical Grafting and Physical Doping of Cellulose by Using Polysilsesquioxane[J]. Chinese Journal of Chemical Physics .
Citation: Lu Yang, Dongyuan Du, Jingwen Zhang, Chao Tang. A Comparative Simulation: The Difference between Chemical Grafting and Physical Doping of Cellulose by Using Polysilsesquioxane[J]. Chinese Journal of Chemical Physics .

A Comparative Simulation: The Difference between Chemical Grafting and Physical Doping of Cellulose by Using Polysilsesquioxane

  • Received Date: 2020-04-28
  • Accepted Date: 2020-10-14
  • Rev Recd Date: 2020-10-04
  • Available Online: 2020-11-18
  • In order to study the effect of different modification methods on polysilsesquioxane(POSS) modified cellulose, molecular dynamics methods was used to establish a pure cellulose model and a series of modified models modified by POSS in different ways. And their thermodynamic properties were calculated. The results showed that the performance of modified cellulose models was better than that of unmodified model, and the modified effect was the best when two cellulose chains were grafted onto POSS by chemical bond (M2 model). Compared with pure cellulose model, the cohesive energy density and solubility parameters of M2 model are increased by 9%, and the values of tensile modulus, bulk modulus, shear modulus and Cauchy pressure increased 38.6%, 29.5%, 41.1% and 29.5%, respectively. In addition, the free volume fraction and mean square displacement of each model were calculated and analyzed in this paper. Compared with pure cellulose model, the molecular chain entanglement of cellulose was increased due to the existence of the chemical bonds in the M2 model, which made the cellulose molecular chains occupied more free volume, so that the system had a smaller free volume fraction, inhibited the chain movement of cellulose chains, and thus improved the thermal stability of cellulose.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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A Comparative Simulation: The Difference between Chemical Grafting and Physical Doping of Cellulose by Using Polysilsesquioxane

Abstract: In order to study the effect of different modification methods on polysilsesquioxane(POSS) modified cellulose, molecular dynamics methods was used to establish a pure cellulose model and a series of modified models modified by POSS in different ways. And their thermodynamic properties were calculated. The results showed that the performance of modified cellulose models was better than that of unmodified model, and the modified effect was the best when two cellulose chains were grafted onto POSS by chemical bond (M2 model). Compared with pure cellulose model, the cohesive energy density and solubility parameters of M2 model are increased by 9%, and the values of tensile modulus, bulk modulus, shear modulus and Cauchy pressure increased 38.6%, 29.5%, 41.1% and 29.5%, respectively. In addition, the free volume fraction and mean square displacement of each model were calculated and analyzed in this paper. Compared with pure cellulose model, the molecular chain entanglement of cellulose was increased due to the existence of the chemical bonds in the M2 model, which made the cellulose molecular chains occupied more free volume, so that the system had a smaller free volume fraction, inhibited the chain movement of cellulose chains, and thus improved the thermal stability of cellulose.

Lu Yang, Dongyuan Du, Jingwen Zhang, Chao Tang. A Comparative Simulation: The Difference between Chemical Grafting and Physical Doping of Cellulose by Using Polysilsesquioxane[J]. Chinese Journal of Chemical Physics .
Citation: Lu Yang, Dongyuan Du, Jingwen Zhang, Chao Tang. A Comparative Simulation: The Difference between Chemical Grafting and Physical Doping of Cellulose by Using Polysilsesquioxane[J]. Chinese Journal of Chemical Physics .

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