Thermal response in crystalline Ibeta cellulose: a molecular dynamics study.

@article{Bergenstrhle2007ThermalRI,
  title={Thermal response in crystalline Ibeta cellulose: a molecular dynamics study.},
  author={Malin Bergenstrȧhle and Lars A Berglund and Karim Mazeau},
  journal={The journal of physical chemistry. B},
  year={2007},
  volume={111 30},
  pages={9138-45}
}
The influence of temperature on structure and properties of the cellulose Ibeta crystal was studied by molecular dynamics simulations with the GROMOS 45a4 force-field. At 300 K, the modeled crystal agreed reasonably with several sets of experimental data, including crystal density, corresponding packing and crystal unit cell dimensions, chain conformation parameters, hydrogen bonds, Young's modulus, and thermal expansion coefficient at room temperature. At high-temperature (500 K), the… CONTINUE READING
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