一种用于碳纳米管模拟的分子结构力学方法

来源 :化学物理学报 | 被引量 : 0次 | 上传用户：yunlong0451

【摘要】

：

提出一种基于分子力学的分子结构力学方法,该方法用分子力学中的力场势能函数表述系统的势能,从能量原理出发,在小变形假设的基础上建立系统方程.基于此方法,模拟了单壁碳纳

【作者】

：

黄明远陈海波吕计男

【机构】

：

中国科学技术大学力学和机械工程系

【出处】

：

化学物理学报

【发表日期】

：

2004年期

【关键词】

：

碳纳米管分子力学分子结构力学方法 Carbon nanotube Molecular mechanics Molecular structural mech

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

提出一种基于分子力学的分子结构力学方法,该方法用分子力学中的力场势能函数表述系统的势能,从能量原理出发,在小变形假设的基础上建立系统方程.基于此方法,模拟了单壁碳纳米管的拉伸特性,得到碳纳米管弹性模量的尺度依赖性关系.在碳纳米管的弯曲分析中,将计算结果和材料力学中的理论结果进行了比较,发现随着碳纳米管半径的增大,计算结果与理论值趋于一致.

其他文献

Diffusion tensor imaging on white matter in normal adults and elderly patients with hypertension

Diffusion-weighted magnetic resonance imaging (MRI) exploits the properties of randomly moving water molecules in the presence of magnetic field gradients. With

期刊

diffusion tensor imagingwhite matterhypertension

A Note on "Modules, Comodules, and Cotensor Products over Frobenius Algebras"

为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7

期刊

Frobenius coordinatesCotensorHochschild cohomology

Dynamic Behavior of Lambda-Type Three-Level Atoms and Two-Mode Cavity Field

A system comprising of Lambda-type three-level atoms and the two-mode cavity field is considered in this paper. Under the adiabatical approximation and the larg

期刊

entangled atomsdynamic behavior

Identification and Kinetics Study on the Transformation of Mevinolin in Acidic Alcohol Solution by H

Mevinolin is one of the earlier statin drugs which is effective for the treatment of hypercholesterolemia, as an inhibitor of the HMG-CoA reductase. The transfo

期刊

IdentificationKinetic studySolvatesMevinolinLC-PDA-ESI-MS

Synthesis and Characterization of Ion-exchange Sulfonated Poly (ether sulfone)

为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7

期刊

Bisimideion-exchange polymersulfonated poly(ether sulfone)

Amplified Electrochemical Immunoassay Using HRP Labeled Protein as an Inhibitor to Silver Deposition

A novel electrochemical immunosensor with amplification effect based on the enzyme inhibition of silver deposition was proposed. In this method, the capture ant

期刊

Immunosensorlinear sweep voltammetrysilver deposition

QUANTUM COHOMOLOGY OF BLOWUPS OF SURFACES AND ITS FUNCTORIALITY PROPERTY

In this article, using the WDVV equation, the author first proves that all Gromov-Witten invariants of blowups of surfaces can be computed from the Gromov-Witte

期刊

Quantum cohomologyWDVV equationGromov-Witten invariant

Adsorption and Vibration of Cl Atoms on Ni Low-index Surfaces

The 5-parameter Morse potential(5-MP) of the interactions between Cl atoms and Ni surfaces was constructed. The adsorption and diffusion of Cl atoms on Ni low i

期刊

Cl-Ni system5-MPSurface adsorptionSurface vibration

一种用于碳纳米管模拟的分子结构力学方法

与本文相关的学术论文