The control of paracetamol particle size and surface morphology through crystallisation in a spray dryer

The parameters governing the crystallisation of paracetamol using various conventional techniques has been extensively studied, however the factors influencing the drug crystallisation using spray drying is not as well understood. The aim of this work was to investigate the crystallisation of an active pharmaceutical ingredient through evaporative crystallisation using a spray dryer to study the physicochemical properties of the drug and to use semi-empirical equations to gain insight into the morphology and particle size of the dried powder. Paracetamol solutions were spray dried at various inlet temperatures ranging from 60 °C to 120 °C and also from a series of inlet feed solvent compositions ranging from 50/50% v/v ethanol/water to 100% ethanol and solid-state characterisation was done. The size and morphology of the dried materials were altered with a change in spray drying parameters, with an increase in inlet temperature leading to an increase in particle Sauter mean diameter (from 3.0 to 4.4 µm) and a decrease in the particle size with an increase in ethanol concentration in the feed (from 4.6 to 4.4 µm) as a result of changes in particle density and atomised droplet size. The morphology of the dried particles consisted of agglomerates of individual crystallites bound together into larger semi-spherical agglomerates with a higher tendency for particles having crystalline ridges to form at higher ethanol concentrations of the feed.     

Empirical surveys of frontier applications: a meta‐review

This contribution is the first attempt to systematically review all empirical surveys that so far have been made available in the broad field of efficiency and productivity analysis using frontier estimation methodologies. We provide a systematic bibliometric review on the many empirical surveys in the field of efficiency and productivity analysis, the most relevant concepts, areas, overlaps, and potentials to explore from its introduction to the most recent surveys. We combine the United Nations’ International Standard Industrial Classification (ISIC) taxonomy for the economic activity with the Journal of Economic Literature (JEL) classification system to classify the empirical surveys and to identify the current gaps in the literature. In addition to the most relevant/generic potential areas for applications (according to the United Nation's ISIC), this methodology provides a cluster analysis with the most relevant concepts that have been considered so far (according to the JEL codes). This overview brings an interesting guide for future work to develop the whole field.     

宽带毫米波大规模MIMO系统中低复杂度波束域信道估计

针对宽带毫米波大规模MIMO系统信道估计精度低及实现复杂度较高的问题，在传统支撑检测方案的基础上提出一种基于Gauss-Seidel方法的串行支撑检测（GS-SSD）方案。该方案不使用共同支撑假设，参考串行干扰删除，将整体信道估计问题分解为一系列子问题，每个子问题仅考虑一个信道成分。同时，利用Gauss-Seidel方法近似高复杂度的矩阵求逆。仿真结果表明，相比于基于串行支撑检测（SSD）的方案， GS-SSD方案在将求逆复乘数降低一个数量级的同时可以取得接近SSD方案的信道估计性能。     

齐大山铁矿南帮含水构造带探测研究

为解决采空区突发涌水给矿山安全生产带来的安全威胁,以齐大山铁矿为研究对象,以高密度电阻率法含水构造带理论模型的正演模拟研究为基础,运用高密度电阻率法对采场南帮含水构造带的异常范围进行了圈定;运用瞬变电磁法进行了二次探测,并对高密度电阻率法所圈定的异常范围进行了验证。研究表明:含水构造带显示为低阻异常特征,在高密度电阻率法探测成果图中显示的两处低阻异常与含水构造带理论模型的正演模拟结果一致;同时,在瞬变电磁法探测成果图中显示的低阻区域均在高密度电阻率法所圈定的低阻异常范围内,二者相互验证,这两处低阻异常均为含水构造带的地球物理异常特征的显示,表明采用高密度电阻率法和瞬变电磁法组合识别技术可实现对隐伏含水构造带的先导性探测。     

神经网络全局势函数在多相催化中的应用

当今的多相催化研究需要新的技术和方法从原子尺度上表征活性中心结构和反应中间体。本文作者课题组近期开发了理论模拟新技术来探索催化剂活性位点结构，即基于神经网络势函数的大规模原子模拟（LASP）软件中实现的全局神经网络势函数计算方法。本文介绍了该方法可以显著降低催化体系的计算代价，而维持与密度泛函理论同一级别的计算精度，从而解决多相催化中的许多复杂问题。本文对神经网络势函数方法的实现细节和目前已实现的应用场景进行了详细介绍。神经网络势函数可以用来预测材料晶体结构，理解高压氢化条件下TiO₂表面的结构演化和确定三元氧化物ZnCrO晶相中合成气制甲醇活性位点。最后文章分析了神经网络势函数的局限性和今后可能的三个研究方向，即材料性质预测、多元素体系神经网络势函数构造和化学反应拟合。     

基于梯度分布调节策略的Xgboost算法优化

为了解决集成学习模型Xgboost在二分类问题中少数类检出率低的问题，提出了基于梯度分布调节策略的改进的Xgboost算法——LCGHA-Xgboost。首先，通过定义损失贡献（LC）来模拟Xgboost算法中样本个体的损失量；而后，通过定义损失贡献密度（LCD）来衡量Xgboost算法中样本被正确分类的难易程度；最后，提出了梯度分布调节算法LCGHA，依据LCD动态调整样本个体的一阶梯度分布，间接地增大难分样本（主要存在于少数类中）的损失量，减小易分样本（主要存在于多数类中）的损失量，使Xgboost算法偏向对难分样本的学习。实验结果表明,与Xgboost、GBDT、随机森林（Random_Forest）这三大集成学习算法相比，LCGHA-Xgboost算法在多个UCI数据集上的召回率（Recall）值有5.4%~16.7%的提高，AUC值有0.94%~7.41%的提高；在垃圾网页数据集WebSpam-UK2007和DC2010数据集上所提算法的Recall值更是有44.4%~383.3%的提高，AUC值有5.8%~35.6%的提高。LCGHA-Xgboost算法可以有效提高对少数类的分类检出能力，减小少数类的分类错误率。     

Photoactive Earth‐Abundant Iron Pyrite Catalysts for Electrocatalytic Nitrogen Reduction Reaction

The generation of ammonia, hydrogen production, and nitrogen purification are considered as energy intensive processes accompanied with large amounts of CO₂ emission. An electrochemical method assisted by photoenergy is widely utilized for the chemical energy conversion. In this work, earth‐abundant iron pyrite (FeS₂) nanocrystals grown on carbon fiber paper (FeS₂/CFP) are found to be an electrochemical and photoactive catalyst for nitrogen reduction reaction under ambient temperature and pressure. The electrochemical results reveal that FeS₂/CFP achieves a high Faradaic efficiency (FE) of ≈14.14% and NH₃ yield rate of ≈0.096 µg min^?1 at ?0.6 V versus RHE electrode in 0.25 m LiClO₄. During the electrochemical catalytic reaction, the crystal structure of FeS₂/CFP remains in the cubic pyrite phase, as analyzed by in situ X‐ray diffraction measurements. With near‐infrared laser irradiation (808 nm), the NH₃ yield rate of the FeS₂/CFP catalyst can be slightly improved to 0.1 µg min^?1 with high FE of 14.57%. Furthermore, density functional theory calculations demonstrate that the N₂ molecule has strong chemical adsorption energy on the iron atom of FeS₂. Overall, iron pyrite‐based materials have proven to be a potential electrocatalyst with photoactive behavior for ammonia production in practical applications.     

基于模糊谱聚类的不确定蛋白质相互作用网络功能模块挖掘

针对谱聚类融合模糊C-means（FCM）聚类的蛋白质相互作用（PPI）网络功能模块挖掘方法准确率不高、执行效率较低和易受假阳性影响的问题，提出一种基于模糊谱聚类的不确定PPI网络功能模块挖掘（FSC-FM）方法。首先，构建一个不确定PPI网络模型，使用边聚集系数给每一条蛋白质交互作用赋予一个存在概率测度，克服假阳性对实验结果的影响；第二，利用基于边聚集系数流行距离（FEC）策略改进谱聚类中的相似度计算，解决谱聚类算法对尺度参数敏感的问题，进而利用谱聚类算法对不确定PPI网络数据进行预处理，降低数据的维数，提高聚类的准确率；第三，设计基于密度的概率中心选取策略（DPCS）解决模糊C-means算法对初始聚类中心和聚类数目敏感的问题，并对预处理后的PPI数据进行FCM聚类，提高聚类的执行效率以及灵敏度；最后，采用改进的边期望稠密度（EED）对挖掘出的蛋白质功能模块进行过滤。在酵母菌DIP数据集上运行各个算法可知，FSC-FM与基于不确定图模型的检测蛋白质复合物（DCU）算法相比，F-measure值提高了27.92%，执行效率提高了27.92%；与在动态蛋白质相互作用网络中识别复合物的方法（CDUN）、演化算法（EA）、医学基因或蛋白质预测算法（MGPPA）相比也有更高的F-measure值和执行效率。实验结果表明，在不确定PPI网络中，FSC-FM适合用于功能模块的挖掘。     

Robust orientation control of multi‐DOF cell based on uncertainty and disturbance estimation

Multiple degrees‐of‐freedom (multi‐DOF) cell orientation control is a vital important technique involved in single cell surgery applications. Currently, few studies have been performed toward automation of multi‐DOF cell orientation control using robotically controlled optical tweezers. In this paper, a robust control framework is developed to perform multi‐DOF cell rotational control with consideration of model uncertainties and external disturbances. Both simulation and experimental studies are presented to illustrate the performance of the proposed control strategy. The main contributions of this work lie in that this is the first time to develop a unified framework to achieve multi‐DOF cell orientation control without the need for accurate dynamic model parameters and/or any knowledge about uncertainty characteristic, which greatly enhances the robustness of the overall system.     

采用信道估计法的基站VSWR实时检测

为解决无线基站宽带工作频带内电压驻波比(Voltage Standing Wave Ratio,VSWR)的实时测量，提出了一种采用信道估计法的测量方案。该方案实现简单，在基带处理单元高速率位置发送数据，依次抓取射频通道反馈和反射数据，分别求取信道响应序列，结合工厂装备测试数据，计算驻波反射系数和反射点位置。发送信号采用宽带正交频分复用信号，能检测到工作频段内任何频点处的驻波异常。有用信号前加循环前缀，并引入峰值抵消核，能正确检测到多个反射点驻波。仿真结果表明，该方案驻波测量精度和单回波点位置精度达到预期，多回波点测量能抓准外部主要故障点，在基站VSWR实时测量中具有良好的应用前景。