Failure analysis and durability of preinsulating district heat pipes

In this work, surface analysis and failure of rigid polyurethane (PUR) near to the metal interface of an insulating district heat pipe were evaluated. The hybrid composite consists of a steel tube surrounded by a rigid and thick PUR layer for thermal isolation. Accurate life spam approximation of district heat pipes based on PUR and steel is a complex task because of a number of variables involved in the service life of the composite, such as corrosion on the metal pipe, unexpected variations in humidity and temperature, and the quality of raw materials. In this work, artificial aging, mechanical tests, thermogravimetric, and surface analysis were conducted to determine the failure mechanisms at the polymer‐metal interface. From thermogravimetric data, different methods were applied to identify parameters of the kinetics of solid decomposition, and subsequently, the lifetime of the product was estimated. From the methods evaluated, the Chang analysis gave the best approach when compared to results attained by mechanical tests and predictions established by the standard EN 253.     

快速溶剂萃取–凝胶渗透色谱净化–气相色谱质谱法测定土壤中邻甲苯胺含量

以快速溶剂萃取–凝胶渗透色谱净化–气相色谱质谱法测定土壤中邻甲苯胺的含量。土壤样品经ASE–350快速溶剂萃取仪萃取,萃取液用凝胶渗透色谱净化浓缩后,用全扫描模式(SCAN)采集气相色谱–质谱法测定土壤中的邻甲苯胺含量。该方法检出限为0.01 mg/kg,加标回收率为78.3%~95.5%,测定结果的相对标准偏差为2.35%~14.9%(n=6)。该方法具有分离效果好、灵敏度高、重现性好、前处理操作简便及纯化效果好等优点,可用于测定土壤中邻甲苯胺的含量。     

Accelerating molecular modeling applications with graphics processors

Molecular mechanics simulations offer a computational approach to study the behavior of biomolecules at atomic detail, but such simulations are limited in size and timescale by the available computing resources. State-of-the-art graphics processing units (GPUs) can perform over 500 billion arithmetic operations per second, a tremendous computational resource that can now be utilized for general purpose computing as a result of recent advances in GPU hardware and software architecture. In this article, an overview of recent advances in programmable GPUs is presented, with an emphasis on their application to molecular mechanics simulations and the programming techniques required to obtain optimal performance in these cases. We demonstrate the use of GPUs for the calculation of long-range electrostatics and nonbonded forces for molecular dynamics simulations, where GPU-based calculations are typically 10-100 times faster than heavily optimized CPU-based implementations. The application of GPU acceleration to biomolecular simulation is also demonstrated through the use of GPU-accelerated Coulomb-based ion placement and calculation of time-averaged potentials from molecular dynamics trajectories. A novel approximation to Coulomb potential calculation, the multilevel summation method, is introduced and compared with direct Coulomb summation. In light of the performance obtained for this set of calculations, future applications of graphics processors to molecular dynamics simulations are discussed.     

基于一种免疫算法的结构动态参数识别

受生物免疫系统的启发提出了一些基于免疫概念的优化算法。该方法有效地避免了传统遗传算法易于出现早熟、搜索效率低及不能很好保持个体多样性等问题。本文将免疫算法应用于结构动态参数识别领域,通过其在VC环境下调用ANSYS有限元程序中的APDL语言,并在后期引入加速循环操作,从而实现了对结构动态参数快速而精确的识别,仿真算例表明其正确性、有效性和较好的抗观测噪声能力。该方法特别适合于对大型复杂结构的参数识别计算。     

基于GPU加速的三阶有限体积格式管道瞬变流求解模型

为高效和高精度求解长距离输水系统瞬变流变化过程,应用三阶ENO有限体积格式求解一维管道非恒定流方程组,基于Lax-Friedrichs通量裂分法重构界面通量,上下游界面采用虚拟网格技术并结合交叉管网边界条件建立了一套高效和高精度求解管道瞬变流水锤波的数值模型。引入GPU加速技术,实现对大型输水系统的高效计算。通过特征线法、一阶及二阶Godunov有限体积格式对模型进行验证,结果表明,三阶ENO格式在极低的Courant数时也能保持较好的间断捕捉性能且无非物理振荡。同时,对Courant数的高度不敏感性,使得模型划分网格时具有高度的灵活性并能显著提高计算速度。应用GPU加速技术,发现模型在较多网格数时有明显的加速效果,且加速效果随网格数增多而显著。本文模型可为长距离输水系统非恒定瞬变过程的高效精准快速模拟预测提供理论支撑。     

Modelling lifetime data: a graphical approach

In this paper we point out the differences between the most common hazard-based models, such as the proportional hazards and the accelerated failure time models. We focus on the heteroscestaticity-across-individuals problem that cannot be accommodated by them, and give motivation and general ideas about more flexible formulations. We describe hybrid and extended models, which have the former models as particular cases, but keep enough flexibility to fit data with heteroscedasticity. We show that by considering simple graphical procedures it is easy to verify whether there is heteroscedasticity in the data, whether it is possible to describe it through a simple function of the covariates, and whether it is important to take it in account for the final fit. Real datasets are considered. Copyright © 1999 John Wiley & Sons, Ltd.     

加速溶剂萃取-固相萃取净化-气相色谱-串联质谱法检测茶叶中9种拟除虫菊酯类农药残留

建立了加速溶剂萃取（ASE）-固相萃取净化（SPE）-气相色谱-串联质谱（GC-MS/MS）同时测定茶叶中9种拟除虫菊酯类农药残留的方法。ASE萃取溶剂为丙酮-正己烷（1：1,v/v）,萃取温度为100℃,萃取压力为10 MPa,加热时间为3 min,静态萃取时间为5 min,循环1次,冲洗体积为40%萃取池体积,氮气吹扫100 s。萃取结束后用Cleanert TPT固相萃取柱净化,净化液浓缩定容后,采用GC-MS/MS测定,外标法定量。9种拟除虫菊酯类农药在2~1000 μg/L范围内呈现良好的线性关系,相关系数（r²）均大于0.99,方法检出限为0.2~4.5 μg/kg,定量限为0.8~15.0 μg/kg。在绿茶、红茶空白基质中做加标回收试验,添加水平为0.02、0.1、0.4 mg/kg以及定量限水平,得到的平均回收率为69.87%~110.0%,相对标准偏差（RSD）为0.7%~11.2%。该方法背景干扰低、灵敏度高、重现性好、回收率稳定,适用于茶叶中拟除虫菊酯类农药残留量的检测。     

Ullmann反应百年纪念及近期复兴——兼及碳-杂原子键的形成

1901年Ullmann报道了一个形成sp²C-C键的偶联反应,1903年报道了苯胺的N-芳基化反应,1905年又报道了苯酚的O-芳基化的缩合反应。这些经典的反应进入催化领域且范围又有扩展,但由于反应条件苛刻等缺点,也限制了反应的应用。20世纪末,在多位科学家的努力下,发现具有一定结构的化合物--配体,对于铜催化的Ullmann缩合反应（或交叉偶联反应）具有配体加速催化反应（LAC）的效果,于是引发了对这一反应的研究热潮。本文对于各种配体的选用,特别是草酰二胺类,对于无机碱,特别是有机离子性碱的选用以及铜源、配体的负载化、溶剂的考量和绿色化等方面进行了较为详细的讨论。鉴于在2004年已有单篇论文提出了Ullmann反应的复兴,Beletskaya则提出了精辟的问题：这就是复兴吗?在金属催化的交叉偶联反应中,铜催化是否已成为钯催化的有力竞争者?Beletskaya在历数了铜催化的优点之后,也深刻地列出了铜催化的五大不足之处。经过了十余年众多化学家的成功发展,本文对此给出了明确的回答。     

大规模声学边界元法的GPU并行计算

提出一种大规模声学边界元法的高效率、高精度GPU并行计算方法.基于Burton-Miller边界积分方程,推导适于GPU的并行计算格式并实现了传统边界元法的GPU加速算法.为提高原型算法的效率,研究GPU数据缓存优化方法.由于GPU的双精度浮点运算能力较低,为了降低数值误差,研究基于单精度浮点运算实现的doublesingle精度算法.数值算例表明,改进的算法实现了最高89.8%的GPU使用效率,且数值精度与直接使用双精度数相当,而计算时间仅为其1/28,显存消耗也仅为其一半.该方法可在普通PC机(8GB内存,NVIDIA Ge Force 660 Ti显卡)上快速完成自由度超过300万的大规模声学边界元分析,计算速度和内存消耗均优于快速边界元法.     

基于格子Boltzmann方法的多孔介质流动模拟GPU加速

利用NVIDIA CUDA平台,在GPU上结合稀疏存贮算法实现基于格子Boltzmann方法的孔隙尺度多孔介质流动模拟加速,测试该算法相对基本算法的性能.比较该算法在不同GPU上使用LBGK和MRT两种碰撞模型及单、双精度计算时的性能差异.测试结果表明在GPU环境下采用稀疏存贮算法相对基本算法能大幅提高计算速度并节省显存,相对于串行CPU程序加速比达到两个量级.使用较新构架的GPU时,MRT和LBGK碰撞模型在单、双浮点数精度下计算速度相同.而在较上一代的GPU上,计算精度对MRT碰撞模型计算速度影响较大.