3种黄酮醇类化合物核磁共振碳谱的理论研究

在B3LYP/6-31G水平下优化了3种黄酮醇类（山奈酚,槲皮素,杨梅素）化合物的几何构型. 在振动分析中,均未出现虚频率. 在B3LYP/6-31G的水平下计算了该类化合物的核磁共振碳谱. 研究结果表明：3种分子均有分子内氢键形成,且分子内氢键的键长为0.17~0.18 nm左右 . 本文讨论了羟基引入之后对邻近C的化学位移的影响. 从取代基对NMR的影响来看,随着取代基对苯环的供电子能力的加强,取代基邻近的一些C的化学位移有所改变.      

高效液相色谱法测定巴豆油中佛波醇

建立巴豆油中佛波醇（Phorbol）的含量测定方法。用HPLC测定水解后佛波醇的含量,并通过正交法优化巴豆油水解条件。采用Kromasil C₈（4.6mm×250mm,5μm）色谱柱,流动相为甲醇:水=20:80.流速为1.0mL/min.柱温为25℃,检测波长为234nm。在46.8—468μg/mL范围内佛波醇浓度与峰面积线性关系良好.回归方程为y=9820.8x+50238,r=0.9999;回收率为93.16%,RSD为2.73%。巴豆油的优化水解条件:温度20℃,料液比1:8（mL/mL）,水解3h,此条件下佛波醇的产率最高,平均产率为2.41%。所建方法易于操作、结果稳定、重现性好,可用于巴豆油中佛波醇的含量测定。     

污水处理厂及受纳水体样品的三维荧光光谱解析

采用三维荧光光谱表征了污水厂各处理单元及受纳水体上下游的样品,应用平行因子分析方法获得了样品中各主成分的激发发射光谱图及荧光强度得分矩阵。结果表明,类蛋白质和类富里酸物质是污水厂和受纳水体样品的主要荧光组分。污水厂进水样品的类蛋白质荧光较强,后续各处理单元样品的荧光强度显著下降。受纳水体上游样品的类蛋白质荧光较弱,经过城区各取样点的类蛋白质荧光显著增加,而污水厂排放口上游荧光强度则显著高于下游。类蛋白质荧光强度得分可与样品COD值建立相关曲线,污水厂与受纳水体样品的相关系数分别为0.930和0.913,类蛋白质荧光可以反映样品点的有机污染程度。该研究为污水处理厂的运行及其对受纳水体影响提供了新的思路和方法。     

液态金属熔池中气泡-液体两相湍流的数值模拟研究

应用欧拉-欧拉双流体模型,以及分别描述气泡和液体湍流的两相湍流模型,描述液态金属中气体射流发泡过程的两相流动及气泡分布。与实验结果的对比表明,本模型的预测能力优于前人未考虑气相湍流的模型。考查了液体物性和气泡尺寸对流场特性的影响,结果发现,液体密度越低,气泡尺寸越小,气泡分布就越均匀。     

高精度非线性格式WCNS的分析研究与其应用

首先将Fourier方法推广于高维方向研究了五阶精度WCNS的特性,并与其他高阶格式进行比较。分析结果表明WCNS的高精度特性普遍接近甚至好于迎风偏置五阶显式格式EUW-5与Pade′标准格式。然后开展了WCNS的应用研究,采用高效率的WCNS-E-5数值模拟了含强激波的高维复杂流场。算例包括二维高超声速边界层对自由流扰动波的吸收问题以及三维球头绕流问题。计算结果反映出WCNS-E-5对激波等间断的良好捕捉能力,图像清晰光滑,数据准确可靠。     

CGNS API和FVM在非结构混合网格计算中的应用

用CGNS API（CFD General Notation System Application Programming Interface）作为非结构混合网格求解器的前处理和后处理,用FVM（Finite Volume Method）作为偏微分方程求解方法．在前处理过程中,用hash表法对内部网格面和边界网格面进行编号,并计算出相应的几何信息,以满足FVM求解器的需要．从FVM求解器计算出来的各种场信息可以写入原来的CGNS文件,该文件可以被许多专业商业后处理软件（如Tecplot,Fluent,CFX等）读取和进行可视化;对于求解器,用基于网格中心的FVM及SIMPLEC（Semi Implicit Methodfor Pressure Linked Equation Consistent）方法求解压力速度耦合．最后给出两个说明算例．     

热传导方程的一类无网格方法

构造求解热传导方程的一类无网格方法,只要选择好每个节点的适当的邻点集合,便可利用节点信息顺利进行计算.作为特殊情形,也可在各种结构或非结构网格上进行计算.在矩形或均匀平行四边形网格上进行计算时具有二阶精度,当在任意的不规则四边形或三角形网格上计算时仍然是守恒的和相容的,且至少具有一阶精度.作为数值试验,将该方法用于在不规则四边形网格上及四边形与三角形混合网格上求解二维非线性抛物型方程,并在不规则四边形网格上求解二维三温辐射热传导方程,均获得了较为理想的数值结果.     

Benzothiadiazole-based Conjugated Polymers for Organic Solar Cells

Benzothiadiazole(BT) is an electron-deficient unit with fused aromatic core, which can be used to construct conjugated polymers for application in organic solar cells(OSCs). In the past twenty years, huge numbers of conjugated polymers based on BT unit have been developed,focusing on the backbone engineering(such as by using different copolymerized building blocks), side chain engineering(such as by using linear or branch side units), using heteroatoms(such as F, O and S atoms, and CN group), etc. These modifications enable BT-polymers to exhibit distinct absorption spectra(with onset varied from 600 nm to 1000 nm), different frontier energy levels and crystallinities. As a consequence, BT-polymers have gained much attention in recent years, and can be simultaneously used as electron donor and electron acceptor in OSCs, providing the power conversion efficiencies(PCEs) over 18% and 14% in non-fullerene and all-polymer OSCs. In this article, we provide an overview of BTpolymers for OSCs, from donor to acceptor, via selecting some typical BT-polymers in different periods. We hope that the summary in this article can invoke the interest to study the BT-polymers toward high performance OSCs, especially with thick active layers that can be potentially used in large-area devices.     

Discriminant Analysis of the Nutritional Components between Organic Eggs and Conventional Eggs: A 1H NMR-Based Metabolomics Study

The difference of nutrient composition between organic eggs and conventional eggs has always been a concern of people. In this study, ¹H nuclear magnetic resonance (NMR) technique combined with multivariate statistical analyses was conducted to identify the metabolite different in egg yolk and egg white in order to reveal the nutritional components information between organic and conventional eggs. The results showed that the nutrient content and composition characteristics were different between organic and conventional eggs, among which the content of glucose, putrescine, amino acids and their derivatives were found higher in the organic eggs yolk, while phospholipids were demonstrated higher in conventional eggs yolk. Organic acid, alcohol, amine, choline and amino acids were higher in conventional eggs white, but glucose and lactate in organic egg were higher. Our study demonstrated that there are more nutritive components and higher nutritional value in organic eggs than conventional eggs, especially for the growth and development of infants and young children, and conventional eggs have more advantages in promoting lipid metabolism, preventing fatty liver, and reducing serum cholesterol. Eggs have important nutritional value to human body, and these two kinds of eggs can be selected according to the actual nutrient needs.     

氧化镁中子过滤器研究

核电厂反应堆乏燃料水池格架材料在生产和使用过程中需要对其中子吸收性能进行监测和检测,针对这两方面需求,研制了乏燃料水池格架B₄C＿Al材料的中子吸收性能检测设备。为了降低检测过程中超热中子本底的影响,考虑采用氧化镁超热中子过滤器滤除超热中子。对10和5 cm氧化镁单晶的中子透射率与宏观总截面进行了理论计算,对慢化体表面中子成分进行蒙特卡罗模拟计算并开展实验测量。实验结果表明,10 cm氧化镁对采用8 cm聚乙烯慢化后的²⁵²Cf中子源的中子透射率为60.16%,相对镉比值比未加10 cm氧化镁时提高了93.85%,证明常温下采用氧化镁单晶做B₄C＿Al检测装置的超热中子过滤器是可行的。