Formation of Chlorotriophenoxy Radicals from Complete Series Reactions of Chlorotriophenols with H and OH Radicals

The chlorothiophenoxy radicals (CTPRs) are key intermediate species in the formation of polychlorinated dibenzothiophenes/thianthrenes (PCDT/TAs). In this work, the formation of CTPRs from the complete series reactions of 19 chlorothiophenol (CTP) congeners with H and OH radicals were investigated theoretically by using the density functional theory (DFT) method. The profiles of the potential energy surface were constructed at the MPWB1K/6-311+G(3df,2p)//MPWB1K/6-31+G(d,p) level. The rate constants were evaluated by the canonical variational transition-state (CVT) theory with the small curvature tunneling (SCT) contribution at 600–1200 K. The present study indicates that the structural parameters, thermal data, and rate constants as well as the formation potential of CTPRs from CTPs are strongly dominated by the chlorine substitution at the ortho-position of CTPs. Comparison with the study of formation of chlorophenoxy radicals (CPRs) from chlorophenols (CPs) clearly shows that the thiophenoxyl-hydrogen abstraction from CTPs by H is more efficient than the phenoxyl-hydrogen abstraction from CPs by H, whereas the thiophenoxyl-hydrogen abstraction from CTPs by OH is less impactful than the phenoxyl-hydrogen abstraction from CPs by OH. Reactions of CTPs with H can occur more readily than that of CTPs with OH, which is opposite to the reactivity comparison of CPs with H and OH.     

基于改进下垂控制的多微网并联运行控制策略研究

多微网并联的电网系统结构复杂、连接方式多样,在并网、解列的过程中由于子微网之间的频率和电压偏差,会在平衡点产生较大的电动力,对系统产生冲击,影响系统的动态稳定。本文针对多微网并网、解列过程中控制精度和动态稳定的问题,基于长距离线路电压降落和电压相角偏移,提出了一种改进的下垂控制方法,减少了系统的电压震荡和频率波动。最后基于Matlab/Simulink建立仿真模型,仿真结果验证了改进控制策略的合理性和有效性。     

AZ91D镁合金在北京地区的大气腐蚀行为研究

利用室外大气暴露试验，研究了AZ91D镁合金在北京地区的平均大气腐蚀速率，并与相同条件下A3钢的大气腐蚀情况进行了对比．采用扫描电镜(SEM)、X-射线衍射(XRD)、X射线能谱(EDS)以及红外光谱(IR)等多种现代表面分析技术对腐蚀产物的形貌、组成、结构等进行分析，与A3钢相比，AZ91D镁合金具有良好的耐大气腐蚀性能，具有局部腐蚀的特征。     

动态规划模型在灌溉泵站群布局优化中的应用

针对具有耦合约束的多维动态规划模型提出了一种改进的递推方法,即改变相应各阶段对应状态变量的离散范围,以达到降维的目的。以灌溉泵站群总能耗最小为目标函数,以农田灌溉和河道引水能力为约束条件,对动态规划模型进行了求解,确定开机灌溉的泵站组合,并据此对灌溉泵站群及配套渠系的布局进行了调整。结果显示,采用此方法布局的泵站群,既能满足农田灌溉供水及河道最小生态流量的要求,又能使整个泵站群的耗能率最小。     

PPDM中面向k-匿名的MI Loss评估模型

隐私保护数据挖掘（PPDM）利用匿名化等方法使数据所有者在不泄露隐私信息的前提下,安全发布在数据挖掘中有效可用的数据集。k-匿名算法作为PPDM研究使用最广泛的算法之一,具有计算开销低、数据形变小、能抵御链接攻击等优点,但是在一些k-匿名算法研究中使用的数据可用性评估模型的权重设置不合理,导致算法选择的最优匿名数据集在后续的分类问题中分类准确率较低。提出一种使用互信息计算权重的互信息损失（MI Loss）评估模型。互信息反映变量间的关联关系,MI Loss评估模型根据准标识符和标签之间的互信息计算权重,并通过Loss公式得到各个准标识符的信息损失,将加权后的准标识符信息损失的和作为数据集的信息损失,以弥补评估模型的缺陷。实验结果证明,运用MI Loss评估模型指导k-匿名算法能够明显降低匿名数据集在后续分类中的可用性丢失,相较于Loss模型和Entropy Loss模型,该模型分类准确率提升了0.73%~3.00%。     

Changes in the phenolic contents and antioxidant activities of citrus peels from different cultivars after in vitro digestion

The aim of this study was to investigate the effects of in vitro digestion on the phenolic contents and antioxidant activities of citrus peels. Three different varieties of citrus peels (mandarin, ponkan and red tangerine) were treated with simulated gastric fluid (SGF) and simulated intestinal fluid (SIF). The results showed that the SGF or SIF treatments of the citrus peels did not significantly increase the total phenolic content (TPC) or total flavonoid content (TFC), except for that of the TFC of ponkan peel treated with SGF. However, simulated in vitro digestion did improve the antioxidant activities measured with FRAP and ABTS methods. The effect of SGF was more positive than those of SIF for the FRAP assay, but the opposite was true for ABTS. Notably, both simulated digestion techniques decreased the DPPH free radical scavenging abilities. Simulated digestion in vitro changed the antioxidant activities of the citrus peels.     

纳米TiO2光催化氧化愈创木酚的降解机理

以木质素的模型物愈创木酚(G-M)为研究对象,采用自制的纳米TiO2作光催化剂,在一定的降解条件下对G-M光催化降解的动力学和机理进行了研究.实验表明G-M的光催化降解过程包括吸附和降解两部分,通过对G-M在TiO2表面吸附性能的测定,得到其吸附平衡常数,在此基础上运用L-H方程对G-M光催化降解的动力学方程进行讨论,得到降解反应动力学方程1/r=1.744/C 0.103 4.采用有机物特征功能团的显色法,对G-M光催化降解反应过程的中间产物进行了分析,推断在G-M降解反应过程中出现了开环、脱羧,最终完全分解矿化生成二氧化碳和水.     

平面十字磁梯度张量系统的两步线性校正

磁梯度张量系统的测量精度受限于磁传感器的零漂、灵敏度差异和三轴非正交性等系统误差以及各传感器轴系间的非对准误差。构建了平面十字磁梯度张量系统的误差参数线性模型,提出了两步线性校正法。利用两个非线性变量转换构建单磁传感器系统误差的线性方程组,对误差参数进行最小二乘估计,将传感器实际输出校正为各自理想正交输出;利用旋转矩阵构建各传感器理想正交轴间非对准误差的线性方程组并求出最小二乘解,将各传感器输出校正到参考平台框架正交坐标系上。两步校正过程均无数学简化。仿真与实验表明,相比忽略二阶及以上高阶小量的常规线性校正,提出的张量系统两步线性校正法更为精确,误差参数仿真估计准确率高于93%,实测校正后总场强度均方根误差小于13 n T,张量分量均方根误差小于90 n T/m。     

生物质催化热解制备轻质芳烃研究

以轻质芳烃苯、甲苯、二甲苯和萘(BTXN)为目的产物,采用颗粒流化床对松木生物质进行了催化热分解实验.在冷模试验中讨论了CoMo-B催化剂加氢催化作用下,静止床高、流化气速、床层压降的相互关系,得到了合适的操作条件范围,为热分解实验提供了必要的基础实验数据.在热分解实验中,调查了操作气速、床层高度以及热解温度对产物收率和分布的影响,在操作气速0.32m·s-1、催化剂静止床高0.08m、热解温度863K的条件下,目的产物BTXN的最大收率可达到6.29%,daf(干燥无灰质量基准).