Abstract:

Under the effect of different high-voltage electric fields, the simulation of formaldehyde diffusion in cellulose Iβ was studied by molecular dynamics. Results showed that when electric intensity increased from 0 to 10⁹ V·m^-1, the diffusion coefficient increased from 5.64×10^-10 m²·s^-1 to 7.768×10^-10 m²·s^-1, an increase of nearly 38%. It showed that high-voltage electrostatic field strengthened the formaldehyde diffusion in cellulose Iβ and increased the diffusion coefficient. Electric intensity can strengthen the movement of cellulose chain. However, it will not undermine the stability of cellulose. The application of high-voltage electrostatic field altered the interaction between formaldehyde and cellulose Iβ, improving the electrostatic effect, van der Waals interaction and total interaction.

Key words: molecular simulation, organic compounds, microscale, diffusion, formaldehyde, electrostatic field

摘要：

采用分子动力学的方法，进行了在不同高压电场作用下，甲醛分子在纤维素Iβ中扩散运动的模拟。结果表明：当电场强度从0增大到10⁹ V·m^-1时，扩散系数由5.64×10^-10 m²·s^-1增大到7.768×10^-10 m²·s^-1，增大了约38%，说明高压静电场加强了甲醛分子在纤维素Iβ中的扩散运动，提高了扩散系数；电场强度能有限增强纤维素链的整体移动，并不会破坏纤维素的稳定性；高压静电场的施加，改变了甲醛分子与纤维素Iβ相互作用，提高了静电作用、范德华作用和总相互作用。

关键词: 分子模拟, 有机化合物, 微尺度, 扩散, 甲醛, 静电场