摘要
采用分子力学、分子动力学方法模拟研究了甘氨酸分子在单壁纳米碳管中的吸附和扩散行为 ,并对甘氨酸分子在纳米碳管中的构象和能量进行了优化 .模拟计算结果表明 ,甘氨酸在纳米碳管中的构象发生了伸缩和扭转 ,这种构象的改变将会导致氨基酸生物性能的改变 ;纳米碳管对氨基酸分子具有较强的吸附作用 ,其中纳米碳管和甘氨酸分子之间的π -π相互作用增加了纳米碳管对氨基酸的吸附能 .模拟过程中氨基酸分子和纳米碳管之间的运动会保持很强的协同效应 。
Molecular Mechanics and Molecular dynamics have been performed to study the adsorption and the diffusion, and optimize the configuration and the energy of glycine molecules in carbon nanotubes. The results of the simulation indicate that the configuration of glycine has been changed, and those varieties will bring on the changes of the biological properties via molecular biology. Carbon nanotube shows relatively strong sorption for glycine molecules, and carbon nanotubes and glycine molecules will produce relatively strong interaction of π-π electrons. The motions between glycine molecules and carbon nanotubes will keep very synergistic status in order to make the system remaining in the state of optimal energy among the simulation.
基金
ProjectsupportedbytheKeyFoundationProjectoftheMinistryofEducationP .R .C .(0 0 0 16)
关键词
甘氨酸
单壁纳米碳管
吸附
分子模拟
Amino acid, Single-walled carbon nanotubes, Adsorption, Molecular simulation
