Continuum Mechanics Modeling and Simulation of Carbon Nanotubes

The understanding of the mechanics of atomistic systems greatly benefits from continuum mechanics. One appealing approach aims at deductively constructing continuum theories starting from models of the interatomic interactions. This viewpoint has become extremely popular with the quasicontinuum method. The application of these ideas to carbon nanotubes presents a peculiarity with respect to usual crystalline materials: their structure relies on a two-dimensional curved lattice. This renders the cornerstone of crystal elasticity, the Cauchy–Born rule, insufficient to describe the effect of curvature. We discuss the application of a theory which corrects this deficiency to the mechanics of carbon nanotubes (CNTs). We review recent developments of this theory, which include the study of the convergence characteristics of the proposed continuum models to the parent atomistic models, as well as large scale simulations based on this theory. The latter have unveiled the complex nonlinear elastic response of thick multiwalled carbon nanotubes (MWCNTs), with an anomalous elastic regime following an almost absent harmonic range.     

固体破坏理论的若干问题

本文列举和初步探讨了位于当代固体破坏理论的前沿上的十五个问题。它们包括：固体破坏理论的封闭、宏微观非线性力学、尺度效应、多层次计算、细微观实验力学技术、断裂过程区的描述、异质体的强度与韧性、材料的多层次抗破坏设计、高速破坏过程、非均匀介质的动态断裂与前兆、疲劳的起源、破坏元技术、内损伤破坏与微结构形貌演化失稳的识别、材料的微结构演化、电致失效力学。     

THE ANALYTIC RESOLUTIONS AND APPLICATIONS OF THE NON－LINEAR SEEPAGE FLOW EQUATIONS OF COAL INFUSION

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分离变量法与哈密尔顿体系

数学物理与力学中用分离变量法求解偏微分方程经常导致自共轭算子的sturmLiouville问题,在此基础上而得以展开求解。然而在应用中有大量问题并不能导致自共轭算子。本文通过最小势能变分原理,选用状态变量及其对偶变量,导向一般变分原理。利用结构力学与最优控制的模拟理论,导向哈密尔顿体系。将有限维的理论推广到相应的哈密尔顿算子矩阵及共轭辛矩阵代数的理论。拓广了经典的分离变量法,证明了全状态本征函数向量的共轭辛正交归一性质及按本征函数向量展开的理论。以条形板为例,说明了应用。     

Multiscale computations for carbon nanotubes based on a hybrid QM/QC (quantum mechanical and quasicontinuum) approach

An effective multiscale computing scheme based on QM/QC (quantum mechanics/quasicontinuum) is applied for simulation of Carbon nanotubes (CNTS) mechanics. First, quasicontinuum simulation of deformations of curved crystalline structures is conducted to examine the fully nonlocal behavior of CNTs with the aid of high-order interpolation functions and the “cluster” concept, which facilitates accurate energy approximation for crystals. Next, a multiscale computing approach based on QM/QC hybridization is devised, and applied for simulation of CNT mechanics. The bonding configuration changes, e.g. bond breaking or creation, near defect sites are correctly represented with the QM/QC hybrid model. For studying electronic properties coupled with the mechanical deformation of CNTs, the change of the electrical properties from an initial semiconductor into metal under mechanical bending is investigated. Single-walled CNTs having various types of defects and subjected to uniaxial tension are considered for fracture. The theoretical strength of the CNTs in the presence of each defect is computed based on the QM/QC hybrid scheme, wherein the defect neighborhood is modeled as a QM zone for a first-principle-based calculation using density functional theory (DFT), and the remaining area as a QC zone. This multiscale computing approach greatly improves the accuracy in the prediction of the failure strains of CNTs over a purely molecular mechanical or quasicontinuum method.     

填埋气体迁移气-热-力耦合动力学模型的研究

基于连续介质力学—势弹性力学原理，运用多场耦合理论建立了填理场中可压缩垃圾气体迁移耦合的动力学模型，并采用摄动法及积分变换法对该强非线性数学模型进行拟解析求解。通过算例对比分析，探讨了耦侵动力场中气压、温度和应力变化对可压缩气体迁移的影响，得出了垃圾气体迁移过程中的孔隙压力分布规律。结果表明，三场耦合作用与非耦合作用相对差别较大，耦合效应不能忽略。这为定量化研究垃圾气体在填埋场中的扩散状况以及污染气体的排放和收集、防止二次污染提供了可靠的理论依据。     

A screw dislocation by nonlinear continuum mechanics

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关于Noether定理——分析力学札记之三十

德国女数学家Noether E于1918年发表重要论文“不变变分问题”。这篇论文给出两个定理,第一定理涉及经典力学的对称性与守恒量,第二定理涉及广义相对论。Noether第一定理不仅已成为研究经典力学和经典场论中,而且已成为研究量子力学和量子场论中对称性与守恒量关系的基础。本文介绍了Noether的这篇论文和她思想的传播,以及经典力学中的Noether定理。     

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简要综述了生物膜力学与几何的新进展. 在生物膜力学中,着重介绍了基于微分算子的平衡 理论和几何约束理论;在生物膜几何中,重点评述了源于生物膜力学的新梯度算子及其积分 性质. 指出：新梯度算子可能在生物膜曲面上诱发新的驱动力;生物膜力学与几何是一个有 机整体,其背后存在着一个对称的几何体系,包括对称的微分算子以及对称的积分定理系统.     

岩体力学中流变与断裂的耦合作用

本文首先分析含Ｉ型裂纹岩石的流变断裂特性，提出了Ⅰ型裂纹流变断裂初度的三个阈值；然后应用断裂力学和粘塑性理论。得出了具有屈服、蠕变和Ⅱ型裂纹扩展等物理力学特性的岩体隧洞的衬砌与围岩应力的解析表达式。     

空间网架结构在地震作用下的损伤累积分析

本文从连续介质损伤力学的基础理论出发，提出了弹性模量等价性假设，并在这一假设的基础上建立了考虑损伤累积效应的空间网架结构分析的有限元列式。最后，以空间网架结构在地震作用下的损伤累积分析为例，给出了本文方法的具体实施步骤。     

浅谈流体力学发展——从Batchelor百年诞辰纪念大会谈起

G.K. Batchelor是20世纪国际流体力学大师,在均匀湍流理论和低雷诺数微流体力学领域做出了开创性的贡献,他对流动追求物理和定量性理解的思想影响了近百年流体力学的发展,是流体力学顶级期刊Journal of Fluid Mechanics的创刊人,也是剑桥大学应用数学与理论物理系(DAMTP)的创建者,培养并影响了一大批在流体动力学理论、实验流体力学、湍流及稳定性、环境流体力学、多相流体力学、磁流体力学、微纳米尺度流体动力学等诸多领域建树卓越的学者.本文以G.K. Batchelor诞辰100周年纪念活动为契机,简要回顾了流体力学近300年的发展历程.概述了流体力学发展历经的以数学和物理为基础建立理论框架的经典流体力学、以应用需求为导向促使自身跨越发展的近代流体力学和以学科融合为特点外延丰富的现代流体力学三个重要阶段;以师承关系、代表性学者及其主要学术贡献为线索,总结了现代流体力学四大学派的形成及其近百年的传承沿革;以历史和发展的视角浅谈当代流体力学发展的动力和趋势,并以风沙环境力学为例,简述流体力学为分支学科发展提供的支撑和引领作用,分支学科的需求为流体力学内生发展提供驱动力...     

Experiments and theory in strain gradient elasticity

Conventional strain-based mechanics theory does not account for contributions from strain gradients. Failure to include strain gradient contributions can lead to underestimates of stresses and size-dependent behaviors in small-scale structures. In this paper, a new set of higher-order metrics is developed to characterize strain gradient behaviors. This set enables the application of the higher-order equilibrium conditions to strain gradient elasticity theory and reduces the number of independent elastic length scale parameters from five to three. On the basis of this new strain gradient theory, a strain gradient elastic bending theory for plane-strain beams is developed. Solutions for cantilever bending with a moment and line force applied at the free end are constructed based on the new higher-order bending theory. In classical bending theory, the normalized bending rigidity is independent of the length and thickness of the beam. In the solutions developed from the higher-order bending theory, the normalized higher-order bending rigidity has a new dependence on the thickness of the beam and on a higher-order bending parameter, b_h. To determine the significance of the size dependence, we fabricated micron-sized beams and conducted bending tests using a nanoindenter. We found that the normalized beam rigidity exhibited an inverse squared dependence on the beam's thickness as predicted by the strain gradient elastic bending theory, and that the higher-order bending parameter, b_h, is on the micron-scale. Potential errors from the experiments, model and fabrication were estimated and determined to be small relative to the observed increase in beam's bending rigidity. The present results indicate that the elastic strain gradient effect is significant in elastic deformation of small-scale structures.     

最优控制与计算结构力学的模拟理论

控制理论和计算力学原来是两个互不相关,独立发展的领域,各有自己的一套理论体系。最近发现,控制理论与结构力学之间存在着一一对应的模拟关系。这一相似性原理的发现使得这两个领域里的成果可以互相促进,特别是用计算结构力学解决最优控制问题已显示出独特的优越性。由此产生了一门模拟理论。本文简要介绍该理论的进展。     

Phase Transitions in Gas- and Liquid-Saturated Porous Solids

Phase transitions in porous media consisting of a porous solid filled with liquid and gas constituents can occur, for example, due to freezing and drying processes. Although these phenomena are of certain relevance in soil mechanics and material sciences, a general thermo-dynamical theory is still awaited. Based on recent findings in the porous media theory, this paper is concerned with the development of thermodynamic restrictions for the constitutive relations of an elastic, incompressible porous solid, filled with an incompressible liquid and a compressible gas. The investigations show that mass conversions are related to the differences of the chemical potentials and energy transitions to the differences of temperatures. Thus, they confirm well-known results in classical thermodynamics of gases.     

Mechanics of biomolecules

Over the last few years molecular biomechanics has emerged as a new field in which theoretical and experimental studies of the mechanics of proteins and nucleic acids have become a focus, and the importance of mechanical forces and motions to the fundamentals of biology and biochemistry has begun to be recognized. In particular, single-molecule biomechanics of DNA extension, bending and twisting; protein domain motion, deformation and unfolding; and the generation of mechanical forces and motions by biomolecular motors has become a new frontier in life sciences. There is an increasing need for a more systematic study of the basic issues involved in molecular biomechanics, and a more active participation of researchers in applied mechanics. Here we review some of the advances in this field over the last few years, explore the connection between mechanics and biochemistry, and discuss the concepts, issues, approaches and challenges, aiming to stimulating a broader interest in developing molecular biomechanics.     

可渗透圆柱壳流固耦合问题的流场与内力分析

在弹性薄壳的非线性理论和流体力学基本方程的基础上,研究了可渗透圆柱壳的流固耦合问题.假定壳体具有均布孔隙且孔的面积很小,不考虑其阻力,忽略对弯曲刚度和壳体腔内流体微小运动影响,应用相容欧拉--拉格朗日法建立了带孔的圆柱壳在流体中相互作用的基本方程.通过具体算例求解,给出了流场速度与压力的变化、圆柱壳的变形及内力分布,并对相关参数进行了讨论.     

超细长弹性杆的分析力学问题

超细长弹性杆作为DNA等生物大分子链的力学模型，其平衡和稳定性问题已成为力学与分子生物学交叉的研究热点．虽然在Kirchhoff动力学比拟的基础上，用分析力学方法讨论弹性杆的文章已见诸文献，但尚未形成弹性杆分析力学的严格理论．本文研究了超细长弹性杆分析力学的若干基础性问题．对杆截面的自由度、虚位移、约束方程及约束力等基本概念给出严格的定义和表达式．建立弹性杆平衡的D’Alembert-Lagrange原理、Jourdain原理和Gauss原理；从D’Alembert-Lagrange原理导出Hamilton原理．从变分原理出发导出Lagrange方程、Nielsen方程、Appell方程和Hamilton正则方程；对于受约束的弹性杆，导出了带乘子的Lagrange方程．讨论了Lagrange方程的首次积分．对于杆中心线存在尖点的情形，导出了微段杆平衡的近似方程。     

一种利用静力试验数据修正有限元模型的方法

基于代数特征值逆问题理论，提出了一种利用静力试验数据修正有限元模型方法。由于修正后的模型为满阵，根据有限元模型的力学特征对修正后的模型加以约束，使其不仅是对称的，而且还保持稀疏、带状特性，其计算过程简洁，计算结果表明该方法可靠，效果令人满意。     

裂缝性低渗透油藏流固耦合渗流分析

在低渗透油田的开发过程中，油藏流体渗流和储层岩土之间存在明显的耦合作用。本文首先研究给出了低渗裂缝性储层孔渗参数的等效方法，然后将渗流力学和岩土力学相结合，给出了低渗透裂缝性储层流固耦合渗流的数学模型，该模型不仅可以反映基质孔渗参数在开发中的变化，而且更能反映裂缝开度变化所引起的渗透率变化，而这对于低渗透裂缝性油田而言十分重要。最后对一实际井网进行了流固耦合油藏数值模拟，给出了开发过程中孔渗参数的变化及其耦合效应对油田开发的影响．