液态硝基甲烷热分解行为及压力效应的第一性原理研究

采用基于密度泛函理论的第一性原理分子动力学方法对液态硝基甲烷的热分解行为进行了模拟,结合各产物布居数随时间的演化,讨论了热分解初期可能发生的3种反应,即分子内/分子间的质子迁移反应和C—N键的断裂.在长时间（30 ps）的模拟过程中,H₂O是主要产物.研究了液态硝基甲烷在不同密度（压力）条件下热分解的动力学行为.发现不同密度（压力）条件下液态硝基甲烷热分解呈现明显不同的变化趋势,并给出了解释. 关键词： 硝基甲烷 分子动力学 热分解 压力效应     

氧等离子体处理对纳米二氧化硅溶胶涂覆高强、高模聚乙烯纤维拉伸性能的影响

基于艾琳方程,提出用于定量分析纤维表面和纳米涂覆层间的纳米界面结构的理论模型.实验结果表明,纤维高分子链段受力塑性变形时,纳米界面结构内纳米微粒阻碍其形貌变化产生热激活体积,该热激活体积是纳米界面结构性能的重要表征;氧等离子体处理对纳米二氧化硅溶胶涂覆高强、高模聚乙烯纤维有增韧作用.由不同处理样品的扫描电子显微镜图片和傅里叶变换红外光谱曲线对比分析可知,经氧等离子体处理纳米二氧化硅溶胶涂覆高强、高模聚乙烯纤维的纳米涂覆层纳米颗粒分布均匀,纳米颗粒还填补纤维表面微观缺陷,活性官能团被引入到纤维表面. 关键词： 激活体积 氧等离子体 高强、高模聚乙烯纤维 纳米界面结构     

Determination of Organic Chlorine by Aluminium Monochloride Molecular Absorption Spectrometry Using Lead Atomic Line

The present study was conducted to investigate the molecular absorption by AlCl in a carbon rod furnace for determination of chlorine in organic compounds, by using the lead atomic line at 261.418 nm emitted from a Pb-hollow cathode lamp. A deuterium lamp was used for the simultaneous background correction. The method enables rapid and accurate determination of trace chlorine in varying organic samples with good precision. The method was tested on different organic chloro-coumpounds and α-pinene products.     

Structural phase transitions in ionic molecular solids

An overview is presented of our studies on the nature of structural instabilities in relatively complex ionic solids. These are based on parameter-free interionic potentials based on the Gordon-Kim modified electron gas formalism extended to molecular ions.

We describe the manner in which there emerge from these studies quite general concepts of “size” and “shape” as structural determinants. In particular, we discuss how these, and the approximate symmetries that they can produce, can provide a relatively simple structure-based explanation of the origins of incommensurate phases in these systems. However, we also emphasize that the existence of such symmetries does not guarantee an incommensurate phase. This can only be realized if long-range correlations are sufficiently strong to overcome random local disordering. Thus, either the molecular units are partially linked and/or there exist long-range Coulomb interactions between individual units.     

Modelling work hardening of aluminium alloys containing dispersoids

The influence of dispersoids on tensile deformation behaviour has been studied by comparison of aluminium alloys containing different dispersoid densities. It was found that a fine dispersion of non-shearable particles led to an increased work hardening at the initial plastic deformation, but the effect was opposite at higher strains. The reason has been attributed to the generation of geometrically necessary dislocations (GNDs). A new model has been proposed for the evolution of GNDs based on a balance of storage and dynamic recovery of GNDs. The model predicts a rapid saturation of GNDs and a reduced work hardening at small strains, consistent with the experimental results.     

Indentation of transversely isotropic power-law hardening materials: computational modelling of the forward and reverse problems

Using a combination of dimensional analysis and large deformation finite element simulations of triple indentations of 120 materials, a framework for capturing the indentation response of transversely isotropic materials is developed. By considering 4800 combinations of material properties within the bounds of the original set of 120 materials, forward algorithms that predict the indentation response of materials and reverse algorithms that predict the materials’ elastic and plastic properties from experimentally measured indentation responses are formulated for both longitudinal and transverse indentations. Issues of accuracy, reversibility, uniqueness and sensitivity within the context of the indentation of transversely isotropic materials are addressed carefully. Using 1400 combinations of material properties, it is demonstrated that there is perfect reversibility between the material properties and their indentation responses as predicted by the forward and reverse algorithms. On average, the differences between the results of the finite element analysis and those predicted by the forward algorithms for longitudinal or transverse indentations are less than 1%, thus demonstrating the high accuracy and uniqueness of the forward analysis. For longitudinal and transverse indentations, the reverse algorithms provide accurate results in most cases with an average error of 3 and 6%, respectively. A sensitivity analysis with a ±2% variation in the material properties in the forward algorithm and ±2% variation in the indentation responses in the reverse algorithms demonstrated the robustness of the algorithms developed in the present study, with the longitudinal indentations providing relatively less sensitivity to variability in indentation responses as compared to the transverse indentations.     

结构材料辐照损伤的分子动力学程序GPU并行化及优化

基于NIVIDIA公司的CUDA架构对结构材料辐照损伤的分子动力学程序在单个GPU上进行并行化,并对影响程序运行效率的相关因素进行分析和测试.经过一系列优化,当粒子数为两百万时,对比单CPU的执行时间,优化后的GPU程序其双精度加速比可达112倍,单精度加速比达到了三百倍,为后续扩展多GPU结构材料辐照损伤的分子动力学程序奠定基础.