Computational modelling of multi-material energetic materials and systems

ABSTRACT

In this paper, we present a systematic roadmap for developing a robust and parallel multi-material reactive hydrodynamic solver that integrates historically stable algorithms with new and current modern methods to solve explosive system design problems. The Ghost Fluid Method and Riemann solvers were used to enforce appropriate interface boundary conditions. Improved performance in terms of computational work and convergence properties was achieved by modifying a local node sorting strategy that decouples ghost nodes, allowing us to set material boundary conditions via an explicit procedure, removing the need to solve a coupled system of equations numerically. The locality and explicit nature of the node sorting concept allows for greater levels of parallelism and lower computational cost when populating ghost nodes. Non-linear numerical issues endemic to the use of real Equations of State in hydro-codes were resolved by using more thermodynamically consistent forms allowing us to accurately resolve large density gradients associated with high energy detonation problems at material interfaces. Pre-computed volume tables were implemented adding to the robustness of the solver base.     

Synthetic Route to a Benzooxazole Derivative with Heparanase Inhibitory Activity

The synthesis of a benzooxazol-5-yl acetic acid derivative (9) with strong heparanase and angiogenesis inhibitory activity, and thus possible commercial interest, is described in detail.     

Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach

Skin sensitisation is a key endpoint under REACH as it is costly and its assessment currently has a high dependency on animal testing. In order to reduce both the cost and the numbers of animals tested, it is likely that (quantitative) structure–activity relationships ((Q)SAR) and read-across methods will be utilised as part of intelligent testing strategies. The majority of skin sensitisers elicit their effect via covalent bond formation with skin proteins. These reactions have been understood in terms of well defined nucleophilic–electrophilic reaction chemistry. Thus, a first step in (Q)SAR analysis is the assignment of a chemical's potential mechanism of action enabling it to be placed in an appropriate reactivity domain. The aim of this study was to design a series of SMARTS patterns capable of defining these reactivity domains. This was carried out using a large database of local lymph node assay (LLNA) results that had had potential mechanisms of action assigned to them using expert knowledge. A simple algorithm was written enabling the SMARTS patterns to be used to screen a database of SMILES strings. The SMARTS patterns were then evaluated using a second, smaller, test set of LLNA results which had also had potential mechanisms of action assigned by experts. The results showed that the SMARTS patterns provided an excellent method of identifying potential electrophilic mechanisms. The findings are supported, in part, by molecular orbital calculations which confirm assignment of reactive mechanism of action. The ability to define a chemical's potential reaction mechanism is likely to be of significant benefit to regulators and risk assessors as it enables category formation and subsequent read-across to be performed.     

一种基于STM32的NAND flash的块分配框架设计

STM32对大容量数据文件存储与管理问题可通过NAND flash来解决。而NAND flash的高效管理需要文件系统参与。NAND flash有特殊的块读写及擦除机制,一般的嵌入式文件系统组织结构并不完全兼容NAND flash。针对NAND flash的特点兼顾STM32的资源承受力要提出新的NAND flash块分配框架,框架通过块分配槽这种数据结构,在不使用块分配表与垃圾表的情况下,实现了NAND flash均衡负载与垃圾块的回收;同时通过节点分配栈与文件节点表的配合来提高STM32对文件的读写速度,空间利用率和系统性能。仿真实验和计算结果表明该块分配框架可有效提高NAND flash块的均衡负载与节省RAM空间。     

基于质心迭代估计的无线传感器网络节点定位算法

针对无线传感器网络非测距定位方法的应用,提出了基于质心迭代估计的节点定位算法.该算法首先计算当前连通信标节点所围成的平面质心的坐标及其与未知节点间的接收信号强度,然后用计算所得质心节点替代距离未知节点最远的连通信标节点,缩小连通信标节点所围成的平面,并通过多次迭代的方法提高节点定位精度.仿真实验结果表明,该算法的各项指标均为良好,适用于无线传感器网络的节点定位.     

基于联合分步APIT定位算法的改进

本文研究了无线传感网络( Wireless Sensor Network,WSNs)的节点定位问题,并针对APIT由于锚节点在低密度环境下的节点误判和节点失效等问题给出了改进,在APICT定位算法的基础提出了联合分步定位算法UNION-APICT(Union Approximate Point-In-Circumcircle Test),该算法是结合连通性的测距技术,RSSI测距技术以及质心定位和APICT等技术,来联合解决对未知节点定位问题。通过仿真实验结果表明,改进后的UNION-APICT在APICT算法的基础之上平均定位误差减少了10%-25%,定位性能有了明显的提升;随着通信半径R和最大探测距离rmax的增加,定位误差也在逐渐减小,该算法较APIT和APICT定位算法在锚节点密度、节点覆盖率和定位精度上都有所提高。     

右半结肠癌完全结肠系膜切除术清扫肠系膜根部淋巴结效果观察

目的 探讨右半结肠癌行完全结肠系膜切除术（CME）清扫肠系膜根部淋巴结的临床疗效。方法 以2010年12月 至2012 年12 月行CME 的57 例右半结肠癌患者作为观察组,同期接受传统结肠癌根治术的99 例右半结肠癌患者作为对照组,对两组患者的淋巴结清扫数量、平均出血量、手术时间、住院时间、术后排气、排便时间、手术并发症、2年局部复发率及生存率等情况进行比较,初步评价CME 清扫肠系膜根部淋巴结的临床效果。结果 CME 组与对照组总淋巴结清扫数量分别为（22.6±2.8）、（14.6±2.7）枚,CME 组淋巴结清扫数量明显多于对照组（P＜0.05）;CME 组平均出血量为（167.4±20.8）ml,对照组为（205.4±19.3）ml,CME 组出血量少于对照组（P＜0.05）;两组的手术时间、住院时间、术后排气、排便时间比较差异均无统计学意义（均P＞0.05）;CME 组手术并发症发生率与对照组比较差异无统计学意义（P ＞0.05）;Ⅲ期患者CME 组2 年局部复发率38.2％、生存率88.2％,对照组分别为64.8％和68.5％,两组差异有统计学意义（均P＜0.05）。结论 右半结肠癌患者采用CME 清扫肠系膜根部 淋巴结是安全和有效的。     

PBL节点初始平动刚度计算及设计参数优化

为研究钢桁腹混凝土组合箱梁中PBL(Perfobond Leiste)节点的初始平动刚度及其影响因素,首先基于组件法,运用卡氏第二定理推导出考虑了开孔钢板与混凝土间的界面剪切力和混凝土榫贡献的PBL节点的初始平动刚度表达式,其次以某工程实例为背景,结合有限元模型验证所推公式的合理性;在此基础上分析了混凝土强度、腹杆直径、腹杆壁厚、开孔钢板开孔孔径和开孔钢板厚度等构造参数对初始平动刚度的影响,并利用正交分析法对以上5个参数进行优化组合。研究结果表明,本文方法计算的PBL节点初始平动刚度结果与有限元计算结果间的误差在8.0%以内;相较运用解三角形计算腹杆平动位移的方法,采用卡氏第二定理不仅可以简化计算,还可以减小解三角形过程中因多次计算变形带来的误差累积;腹杆刚度对PBL节点整体平动刚度的贡献最大,可达到82.5%;保持原设中的混凝土强度不变,将腹杆直径增加20 mm,将钢腹杆壁厚增加4 mm,将开孔钢板开孔孔径增加4 mm,将开孔钢板厚度增加4 mm,可以将PBL节点理论初始平动刚度提高约25.7%。