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为了探索静电荷在极性分子的物理吸附过程中的控制作用,对甲醇在带静电荷的活性炭纤维(ACF)纳米孔中的吸／脱附情况进行了分子动力学(MD)模拟研究.在引入静电荷的中孔 ACF／甲醇吸附系统中,从模拟结果可以观测到孔内的甲醇分子扩散到吸附位的时间缩短、吸附冷凝的准液态甲醇密度增大、甲醇分子的空间排列有取向性、达到吸附平衡时系统能量显著降低等特殊现象,表明了静电荷增强了中孔ACF对甲醇分子的吸附作用,使吸附强度、稳定性和有序性有所提高,能够提高吸附容量和加快吸附速率.系统达到吸附平衡后再消除静电荷,升温至60℃左右进行模拟,可以观察到比较明显的脱附趋势.
In order to explore the control effect of electrostatic charge on the physical adsorption of polar molecules, the molecular dynamics (MD) simulation of the adsorption / desorption of methanol in the charged ACF nanopore was carried out. At In the mesoporous ACF / methanol adsorption system with electrostatic charges, the time for the diffusion of methanol molecules in the pores to the adsorption sites is shortened, the density of the quasi-liquid methanol adsorbed and condensed increases, and the orientation of the methanol molecules is arranged in space , And the system energy is significantly reduced when the equilibrium is reached. It shows that the electrostatic charge enhances the adsorption of methanol molecules by the mesoporous ACF, increases the adsorption strength, stability and orderliness, increases the adsorption capacity and accelerates the adsorption After the system reaches the adsorption equilibrium and then eliminate the electrostatic charge, the temperature is raised to about 60 ℃ for simulation, the obvious desorption tendency can be observed.