S为1/2体系粉末或冷冻玻璃态电子自旋共振谱的模拟

本文较详细地介绍了模拟s为1/2体系粉末或冷冻玻璃态电子自旋共振谱的理论基础。给出了具体计算公式,利用这些公式完全可以在微机上进行计算机模拟电子自旋共振谱。     

“Exact” and Approximate Methods for Bayesian Inference: Stochastic Volatility Case Study

We conduct a case study in which we empirically illustrate the performance of different classes of Bayesian inference methods to estimate stochastic volatility models. In particular, we consider how different particle filtering methods affect the variance of the estimated likelihood. We review and compare particle Markov Chain Monte Carlo (MCMC), RMHMC, fixed-form variational Bayes, and integrated nested Laplace approximation to estimate the posterior distribution of the parameters. Additionally, we conduct the review from the point of view of whether these methods are (1) easily adaptable to different model specifications; (2) adaptable to higher dimensions of the model in a straightforward way; (3) feasible in the multivariate case. We show that when using the stochastic volatility model for methods comparison, various data-generating processes have to be considered to make a fair assessment of the methods. Finally, we present a challenging specification of the multivariate stochastic volatility model, which is rarely used to illustrate the methods but constitutes an important practical application.     

Analysis of Organophosphorous Pesticides Based on Housefly Acetylcholinesterase Using Sequential Injection Analysis

Organophosphorous pesticides were analyzed based on the inhibition of acetylcholinesterase (AChE) from housefly and the electric eel using a sequential injection analysis (SIA) system. This analytical system is fully computerized and is able to automatically monitor the pesticide residues in an assay cycle of 180 s including 30 s incubation time when the flow is stopped. The optimal operation conditions such as AChE, substrate, pH, flow rate, and stopping time were studied. The experimental setup gave good reproducibility with the linear ranges for paraoxon of 1–70 ppb and dichlorovos of 20–70 ppb. The detection limits of paraoxon and dichlorovos were 1 and 5 ppb, respectively. The AChE from housefly shows 10 times higher sensitivity than the enzyme from the eel for these pesticide determination in this system.     

不可压缩流动的移动粒子半隐式法数值模拟

介绍了一种新的移动粒子半隐式方法。该方法采用Lagrange描述,用一系列离散粒子代替流体,通过半隐式求解和时间推进法来进行计算,弥补了传统网格法对复杂形状、大变形、高速撞击等情况下网格划分和重构过于繁琐的缺点,在模拟不可压缩流动问题中得到了较好的效果。     

多重阀门关闭降低高压管道水击压力的机理和实验研究

高压管道中阀门的关闭会产生水击压力,水击压力过大会破坏管道系统,造成严重的安全事故。提出一种多重阀门关闭降低水击的新方法。为了得到管道内水击压力,采用CFD软件仿真进行计算。多重阀门关闭方法相较于一般的单个阀门关闭,有效地降低了管道中产生的水击压力;并通过试验验证了多重阀关闭方法的有效性。在此基础上完成了双阀门关闭模型的各参数影响水击压力数值的模拟仿真计算,得到上游阀门开度、阀门关闭速度、两阀门间距对水击压力的影响规律。通过对比三阀门关闭模型的水击压力模拟仿真计算,得到双阀门是最优选择的结论。研究结果提出了一种降低高压管道中的水击压力的新方法,对高压管道的安全输送有重要意义。     

Determination of cadmium with a sequential injection lab-on-valve by anodic stripping voltammetry using a nafion coated bismuth film electrode

This work exploited a sequential injection lab-on-valve (LOV) system for the determination of cadmium by anodic stripping voltammetry (ASV). A miniaturized electrochemical flow cell (EFC) was fabricated in LOV, in which a nafion coated bismuth film electrode was used as working electrode. The cadmium was electrodeposited on the electrode surface in bismuth solution, and measured with the subsequential stripping scan. Under optimal conditions, the proposed system responded linearly to cadmium concentrations in a range 2.0-100.0 μg L⁻¹. The detection limit of this method was found to be 0.88 μg L⁻¹. By loading a sample volume of 800 μL, a sampling frequency of 22 determinations h⁻¹ was achieved. The repeatability expressed as relative standard derivation (R.S.D.) was 3.65% for 20 μg L⁻¹ cadmium (n = 11). The established method was applied to analysis of trace cadmium in environmental water samples and the spiked recoveries were satisfactory.     

Synthesis of polyphilic hexaazatrinaphthylenes and mesomorphic properties

Methodologies for the synthesis of polyphilic hexaazatrinaphthylenes (HATN) with reduced symmetry based on the sequential condensation reactions of 1,2-bisalkoxy-4,5-diaminobenzenes with either tetrahydroxy-1,4-quinone or hexaketocyclohexane are described. The synthesized HATN possesses improved mesogenic properties and is liquid crystalline at room temperature.     

Metal content variation in wastewater and biosludge from Bangkok's central wastewater treatment plants

The objectives of this study were to determine the metal contents and their variations in influent, effluent and biosludge, and to evaluate the potential environmental impact of biosludge generated from the Bangkok, Thailand central wastewater treatment plants. The variation in influent metal content was site-specific and could be related to the economic activities of small-scale companies. An activated sludge process could remove some level of the metal content via a combination of biological and physicochemical processes. The variation in metal removal efficiencies strongly depended upon the influent wastewater characteristics and composition. Metal occurrence in biosludge was similar to the metals found in the influent. Iron was the most abundant while Cd had the lowest occurrence. A longer excess sludge operational condition and storage time may increase metal contents in biosludge due to the decomposition of biodegradable organic matter by microorganisms. According to the speciation results, the biosludge studied had a low mobility and availability index, except the RK plant biosludge. Most trace metals of interest were in the less mobile and bioavailable forms. The most mobile exchangeable and moderately mobile carbonate fractions of Cd, Mn, Ni and Zn were relatively low (5–30%). Biosludge from RK had a total Cu concentration higher than the limits, and to some extent exchangeable and carbonate fractions that were relatively high (∼ 40%).     

油井异常示功图智能甄别模型研究与应用

针对油田现场远程在线实时监测示功图异常、无法正常进行油井工况诊断与分析或诊断结果错误等问题,通过对示功图形成原理的分析,研究了示功图形成的4个阶段可能出现载荷与位移的异常情况,通过特征分析,提取了异常示功图的特征值,建立了示功图甄别模型,并编制了甄别软件。经J油田32井次的油井示功图甄别应用,有10井次的示功图异常,反馈给油田现场更换测试设备重新检测,并进行了示功图的对比检验,验证了甄别结果的准确性,符合率为100%,表明油井实时监测示功图智能甄别模型的研究能够为油田现场实时分析示功图数据的真伪、及时发现示功图测量仪器故障提供了手段,为提高油井工况诊断和分析的准确性提供了理论与技术支持,提升了油井智能化管理水平。