水中硝酸盐氮稳定同位素比值测定前处理方法的优化

水体中过量的硝酸盐导致会严重的水生生态恶化和环境污染问题。氮稳定同位素技术为水体污染来源的判断及水生系统氮素转化机理研究提供了强有力的工具。在前人基础上,通过开发Cu2+-Cd复合催化结合超声波辅助加速反应,优化硝酸盐氮同位素比值测定前处理方法。考察了Cu2+添加量,超声功率以及反应时间变化对NO3--N转化生成N2O气体及其氮同位素比值的影响,在单因素实验基础上采用正交实验优化得到了最佳反应条件,并采用不同15N同位素比值的KNO3标准溶液结合气体预浓缩装置与稳定同位素质谱仪联用系统对新方法进行了验证。新方法单次反应体系中氮最低量为1.0 μg,其中自然丰度和高丰度样品δ15N分析精度小于1‰,富集样品的15N分析精度可达0.1 atom%以内(CV<1%);且所有标准样品的15N测定值与参考值基本一致。将优化后的方法应用于不同来源水样中硝酸盐氮稳定同位素比值测定,均可获得较好的精度,较原方法提高了前处理效率,且精度更优。综上,建立的方法准确可靠,操作简单,耗时短,适用于水中硝酸盐氮稳定同位素比值测定的批量、快速前处理。     

A general electron donor–acceptor complex for photoactivation of arenes via thianthrenation

General photoactivation of electron donor–acceptor (EDA) complexes between arylsulfonium salts and 1,4-diazabicyclo[2.2.2]octane with visible light or natural sunlight was discovered. This practical and efficient mode enables the production of aryl radicals under mild conditions, providing an unrealized opportunity for two-step para-selective C–H functionalization of complex arenes. The novel mode for generating aryl radicals via an EDA complex was well supported by UV-vis absorbance measurements, nuclear magnetic resonance titration experiments, and density functional theory (DFT) calculations. The method was applied to the regio- and stereo-selective arylation of various N-heterocycles under mild conditions, yielding an assembly of challengingly linked heteroaryl–(hetero)aryl products. Remarkably, the meaningful couplings of bioactive molecules with structurally complex drugs or agricultural pharmaceuticals were achieved to display favorable in vitro antitumor activities, which will be of great value in academia or industry.

General photoactivation of EDA complexes between arylsulfonium salts and 1,4-diazabicyclo[2.2.2]octane was discovered. This practical mode enables the generation of aryl radicals for C–H functionalization of arenes.     

An Algorithm Framework for Drug-Induced Liver Injury Prediction Based on Genetic Algorithm and Ensemble Learning

In the process of drug discovery, drug-induced liver injury (DILI) is still an active research field and is one of the most common and important issues in toxicity evaluation research. It directly leads to the high wear attrition of the drug. At present, there are a variety of computer algorithms based on molecular representations to predict DILI. It is found that a single molecular representation method is insufficient to complete the task of toxicity prediction, and multiple molecular fingerprint fusion methods have been used as model input. In order to solve the problem of high dimensional and unbalanced DILI prediction data, this paper integrates existing datasets and designs a new algorithm framework, Rotation-Ensemble-GA (R-E-GA). The main idea is to find a feature subset with better predictive performance after rotating the fusion vector of high-dimensional molecular representation in the feature space. Then, an Adaboost-type ensemble learning method is integrated into R-E-GA to improve the prediction accuracy. The experimental results show that the performance of R-E-GA is better than other state-of-art algorithms including ensemble learning-based and graph neural network-based methods. Through five-fold cross-validation, the R-E-GA obtains an ACC of 0.77, an F1 score of 0.769, and an AUC of 0.842.     

Discussion of Some Problems About Nonlinear Time Series Prediction Using v-Support Vector Machine

Some problems in using v-support vector machine (v-SVM) for the prediction of nonlinear time series are discussed. The problems include selection of various net parameters, which affect the performance of prediction, mixture of kernels, and decomposition cooperation linear programming v-SVM regression, which result in improvements of the algorithm. Computer simulations in the prediction of nonlinear time series produced by Mackey-Glass equation and Lorenz equation provide some improved results.     

高频聚焦超声声场和温度场的仿真研究*

为探究临床常用的7 MHz高频聚焦超声在多层生物组织中的声传播以及毫秒级时间内的生物传热规律问题,基于Westervelt方程和Pennes传热方程,使用有限元方法建立高频聚焦超声辐照多层组织的非线性热黏性声传播及传热模型。首先分析了线性模型和非线性模型之间的差异,然后在非线性模型下探究换能器的参数对声场和温度场的影响。仿真结果显示：在7 MHz频率下,当换能器输出声功率超过5 W时,声波传播的非线性效应不可忽视(p <0.05);当声功率从5 W增大到15 W时,非线性模型与线性模型预测的温度偏差从20%增加到34.703%;高频聚焦超声波的非线性行为比低频更加显著,基频能量向高次谐波转移的程度增大,声功率为10 W和15 W时4次谐波与基波之比分别达到7.33%和12.12%;高频换能器参数的改变对组织中声场和温度场分布的影响较大,换能器焦距从12 mm减小到11.2 mm,焦点处最高温度增加了77%。结果表明,7 MHz聚焦超声的非线性声传播需要考虑到4次谐波的影响。该文提出的多层组织非线性仿真模型可为高频聚焦超声换能器参数优化及制定安全、有效的术前治疗方案提供理论参考。     

圆柱类构件超声相控阵聚焦模型

在利用平面相控阵超声换能器对圆柱类构件检测时,受曲界面结构引起的入射波和回波时延的影响,扫描声束的波阵面产生弯曲,在利用传统迭代遍历算法计算延迟时间时效率低,无法发挥相控阵换能器检测优势。针对上述问题,建立了一种基于圆柱类构件特征和耦合介质特性的超声相控阵扫描成像的聚焦模型。该模型基于换能器、耦合介质、圆柱类构件材料特性和几何关系以及声线模型和折射定律,建立了耦合介质及被检构件的声速、曲面曲率半径、阵列与曲面间的距离等关联的延迟时间聚焦控制模型。利用该模型计算出的延时时间,对各阵元发射时间进行控制,从而实现扫描声束的聚焦。该文以液体和有机玻璃制介质楔块为例,对圆柱钢曲面的相控阵声束聚焦进行了仿真实验,结果表明该文方法计算效率显著提升,同时声束可以在预设位置实现聚焦,验证了该模型在计算效率上的优势与有效性。     

左手材料设计及透明现象研究进展

左手材料具有负的介电常数, 磁导率和折射率,它与电磁波相互作用的规律与传统材料有本质的区别.首先讨论了金属线点阵结构实现负介电常数和开口谐振环点阵结构实现负磁导率的内在机理,综述了目前实现左手材料的设计与制备方法,讨论了左手材料研究中能量如何定义以满足守恒律, 左手材料的宏观等效参数的确定,以及影响左手材料负折射相对频带带宽的因素。最后对左手材料在光子隧道效应和电磁波透明方面的应用进行了介绍,重点讨论了利用力学中的``中性夹杂'概念对电磁波透明的设计.论文还探讨了声波左手材料的概念和物理意义,介绍了用声波左手材料实现声波透明的方法.      

小资料

复旦大学创建力学专业的第2年,1959年秋,朱照宣先生应邀来校系统讲授《振动理论》课程,课上提到翻身陀螺(后又介绍了俄文文献),引起学生们极大的兴趣。大家不相信竟有此事,于是动手实践。不久就有人做成功了,确实能翻身。具体做法是:在乒乓球上挖一小孔,就中注入少许蜡烛油,再用短羽毛管粘在小孔处。许多同学纷纷仿效,课间可看到不少翻身陀螺在旋转,在当时属于“尖端科学”的力学专业学生中形成了一股小小的“翻身陀螺热”．(陈守吉供稿)     

Interplay Between Quark-Antiquark and Diquark Condensates in Vacuum in a Two-Flavor Nambu-Jona-Lasinio Model

By means of a relativistic effective potential, we analytically research competition between the quark- antiquark condensates （qq） and the diquark condensates （qq） in vacuum in ground state of a two-flavor Nambu Jona Lasinio （NJL） model and obtain the Gs-Hs phase diagram, where Gs and Hs are the respective four-fermion coupling constants in scalar quark-antiquark channel and scalar color anti-triplet diquark channel. The results show that, in the chiral limit, there is only the pure （qq） phase when Gs/Hs 〉 2/3, and as Gs/Hs decreases to 2/3 〉 Gs/Hs ≥ 0 one will first have a coexistence phase of the condensates （qq） and （qq） and then a pure （qq） phase. In non-zero bare quark mass case, the critical value of Gs/Hs at which the pure （qq） phase will transfer to the coexistence phase of the condensates （qq） and （qq） will be less than 2/3. Our theoretical results, combined with present phenomenological fact that there is no diquark condensates in the vacuum of QCD, will also impose a real restriction to any given two-flavor NJL model which is intended to simulate QCD, i.e. in such model the resulting sma/lest ratio Gs/Hs after the Fierz transformations in the Hartree approximation must be larger than 2/3. A few phenomenological QCD-like NJL models are checked and analyzed.     

Positions and Widths of Anticrossings for Potassium Rydberg Stark States

The B-spline expansion technique is applied to study the anticrossings for potassium Rydberg states in a static electric field. The results of our calculation indicate that the antierossings are caused mainly by the core interaction or by the fine structure interaction. Our results for the positions and the widths of the anticrossings are in good agreement with experimental data.