...拉伸分子动力学 伞形取样 [gap=1385]Keywords ： carbon nanotube, ion selectivity, ion hydration, steered molecular dynamics, umbrella sampling ...
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同源模建；分子对接；拉伸分子动力学；抑制剂；选择性。
Homology modeling; molecular docking; Steered molecular dynamics; Inhibitor; Selectivity.
采用分子动力学方法，模拟了（10，10）碳、氮化硼纳米管及纳米豆荚的轴向拉伸与压缩。
By using molecular dynamics(MD) method, the axial tension and compression of the (10,10) carbon, BN nanotubes and nanopeapods were simulated.
利用分子动力学方法研究了双晶铜在单向拉伸载荷作用下弹性性能的应变率效应和尺寸效应。
Molecular dynamic simulations were used to investigate the effect of strain rate and size on the mechanical properties of nano-bi-crystal Cu under uniaxial tension.
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