Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR

A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated ¹H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs.     

Prediction of stable BC3N2 monolayer from first-principles calculations: Stoichiometry,crystal structure,electronic and adsorption properties

In this paper, a novel BC₃N₂ monolayer has been found with a graphene-like structure using the developed particle swarm optimization algorithm in combination with ab initio calculations. The predicted structure meets the thermodynamical, dynamical, and mechanical stability requirements. Interestingly, the BC₃N₂ plane shows a metallic character. Importantly, BC₃N₂ has an in-plane stiffness comparable to that of graphene. We have also investigated the adsorption characteristics of CO₂ on pristine monolayer and Mo functionalized monolayer using density functional theory. Subsequently, electronic structures of the interacting systems (CO₂ molecule and substrates) have been preliminarily explored. The results show that Mo/BC₃N₂ has a stronger adsorption capacity towards CO₂ comparing with the pristine one, which can provide a reference for the further study of the CO₂ reduction mechanism on the transition metal-functionalized surface as well as the new catalyst’s design.     

基于聚合物添加剂谱库的缓冲盐中塑料药品包装材料难挥发可溶出物的快速分析方法研究

采用超高效液相色谱-四极杆飞行时间质谱(UPLC-QTOF-MS),结合基于UNIFI软件建立的174种聚合物添加剂的谱库,实现了塑料药品包装材料中难挥发可溶出物(Extractables)的快速筛查和准确定量。样品经氯仿萃取后,以甲醇和0.1%甲酸水溶液为流动相在CORTECS C18(2.1 mm×100 mm,1.6μm)色谱柱上进行分离,在质谱电喷雾正离子模式下,UPLC-QTOF-MS进行筛查和定量分析。结果表明,浸泡60 d缓冲盐(25℃)中检出4种物质,利用谱库筛查确定其中1种物质是邻苯二甲酸二异癸酯(DIDP),采用外标法定量,测得其溶出量为1.98μg/L;其余3种物质可通过精确质量数、MSE谱图等进行推断定性,利用结构与质量数相近的邻苯二甲酸二环己酯(DCHP)为内标进行定量,3种提取物的总含量为10.80μg/L。利用DIDP进行回收率实验,5,10,20μg/L 3个加标水平的回收率为90.1%~97.1%,相对标准偏差(RSD,n=6)不大于3.7%。该方法快速、准确、灵敏,适用于药品包装材料的安全性考察。     

基于动态自适应t分布变异的人群搜索算法

针对人群搜索算法在进化后期大量个体聚集局部最优时,易陷入局部最优,搜索精度低的缺陷,提出一种基于t分布变异的人群搜索算法.算法使用动态自适应方式确定变异步长,引入t分布变异算子以融合柯西变异和高斯变异的优点,促进算法在进化早期具备良好的全局探索能力,在进化后期收获较强的局部开发能力,增加种群的多样性;采用边界缓冲墙策略处理越界问题,避免越界个体聚集在边界值上的缺陷.实验结果表明,算法比基本人群搜索算法具有更高的寻优精度和收敛速度,是一种有效的算法.     

基于机器视觉的干涉条纹检测

基于机器视觉系统OpenMV,以迈克耳孙干涉仪干涉条纹为研究识别对象,根据光源相干性及干涉条纹动态特性,提出基于灰度采样统计的干涉条纹识别检测算法(干涉条纹同心形态搜索算法),运用MicroPython或Python语言编制实时检测程序,运行结果表明仿真和真实干涉条纹都得到了可靠的检测,精度为0.5个条纹,并且测量不确定度主要由算法制定的此条纹检测精度引起,证明了干涉条纹机器视觉检测方法和技术的有效性.     

剖析马氏链平稳分布的讲解——谈《应用随机过程》教学

通过平稳分布在Google搜索技术中的应用角度讲解马氏链的平稳分布的概念,并在此基础上对应用随机过程的教学做了粗浅的探讨.     

气相色谱-质谱结合活数据库法测定煤直接液化加氢改质油中C7C9馏分的组成

采用中心切割二维气相色谱,以PONA色谱柱为一维预分析柱与氢火焰离子检测器连接,以DB-35MS色谱柱为二维分析柱与MS连接,对煤直接液化加氢改质油中C7~C9馏分进行了分离与分析,并将质谱谱库检索和活数据库法相结合对60种组分进行了定性分析。同时采用标准物质和烃类化合物在PONA柱上的保留规律对上述定性结果作了验证。还采用面积归一化方法对油样中各化合物进行了定量分析和碳数分布以及族组成分析,其中C8及C9的化合物含量分别为32.3%和51.7%,主要族组成为环烷烃(77.3%)和正构烷烃(9.63%)。     

ComBn(m+n≤6)团簇的结构，电子特性和磁性研究

基于密度泛函理论和卡里普索结构预测方法,系统研究了ComBn(m+n≤6)团簇的结构,电子特性和磁性。首先,通过卡里普索结构预测方法获得了体系的基态和亚稳态结构。基于基态结构,利用HOMO-LUMO能隙,垂直电离势,垂直电子亲和势和化学硬度分析了掺杂体系的稳定性。最后,研究了基态结构对应的自然布局分布,自然电子组态等电子特性和磁性。     

New parallel optimal‐parameter fast multipole method (OPFMM)

The three key translation equations of the fast multipole method (FMM) are deduced from the general polypolar expansions given earlier. Simplifications are introduced for the rotation‐based FMM that lead to a very compact FMM formalism. The optimum‐parameter searching procedure, a stable and efficient way of obtaining the optimum set of FMM parameters, is established with complete control over the tolerable error (ε). This new procedure optimizes the linear scaling with respect to the number of particles for a given ε. In addition, a new parallel FMM algorithm, which requires virtually no internode communication, is suggested that is suitable for the parallel construction of Fock matrices in electronic structure calculations. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1484–1501, 2001