纺织品中pH值的测定能力验证

为了了解国内纺织品检测机构对纺织品中pH值测定领域的整体水平,识别和掌握实验室存在的差异,加强纺织品检测机构的实验室能力建设,中国国家认证认可监督管理委员会(CNCA)组织了纺织品中pH值的测定能力验证活动,有16个省、市、直辖市的69个实验室参加,测试结果满意的实验室占78.26%.     

3-胺基取代苯并吡喃酮类化合物的设计合成及抗肿瘤活性

根据生物电子等排原理, 设计并合成了一系列新颖的3-胺基取代苯并吡喃酮类化合物. 通过1H NMR, 13C NMR, MS, IR及元素分析确定其结构. 抗肿瘤活性测试结果表明, 部分该系列化合物对人结肠癌细胞株HCT116和人肝癌细胞株7721具有较好的抑制活性, 其中化合物6c, 6f, 6i, 6m和6o对人肝癌细胞株7721的半数抑制浓度(IC50)值均小于对照品姜黄素(IC50＝10.53 μmol•L－1), 化合物6f对人结肠癌细胞株HCT116和人肝癌细胞株7721的IC50值分别为5.57和4.92 μmol•L－1, 均小于姜黄素的相应值.     

3，3’-取代联苯和联萘骨架亚磷酰胺配体的合成

以2,2'-联苯酚和联二萘酚为原料,手性叔丁基亚磺酰硫酯为手性源,通过4步反应,合成了一类3,3'-手性叔丁基亚砜取代的亚磷酰胺类配体,其结构经1H NMR和31P NMR表征.     

受限于纳米狭缝中的四缔合Lennard-Lones流体的相平衡和界面张力研究

分别用改进的基础测量理论和平均球近似理论表达短程作用和长程作用对四缔合Lennard-Jones流体的过剩自由能的贡献. 在密度函泛理论的框架下, 研究了平均密度等温线, 密度分布, 未缔合分子在平衡汽相和液相中的分布, 相平衡以及平衡时的界面张力等热力学性质. 分析了缔合能量, 流体-固体作用和孔宽对受限于纳米狭缝中的四缔合Lennard-Jones流体相行为的影响.     

Protein surface recognition of the novel tetra-carboxylphenyl calix[4]arene to cytochrome c

The interaction of the novel tetra-carboxylphenyl calix[4]arene （TCPC） with the bovine heart cytochrome c （Cc） was first investigated by fluorescence spectroscopy and molecular modeling methods. The formation of a stable 1：1 complex was monitored by fluorescence titration, and its binding constant is 1.916 ×10^7 L mol^-1. Molecular modeling reveals the recognition mechanism of TCPC to the Cc surface, that is, the electrostatic interaction drives TCPC to the Cc surface, and the van der Waals interaction orientates TCPC parallel to the cleft of Cc.     

Acidity effects of Hβ zeolite on olefin alkylation of thiophenic sulfur in gasoline

Olefin alkylation of thiophenic sulfur process was carried out in model gasoline, using Hβ zeolites with different Si/Al2 ratios as catalysts. In particular, the influence of acid properties of Hβ zeolites on its catalytic ability for the thiophene alkylation, xylene alkylation and hexene oligomerization was investigated. The results showed that the acidity of the Hβ zeolite was increased with the decrease of Si/Al2 ratio, but its catalytic ability was not always increased. In fact, it reached the maximal catalytic ability at Si/Al2 ratio of 66, and under the reaction conditions of 60 ℃, 1.5 MPa, WHSV 3.0 h^-1 and time on stream 2 h. At the ratio, the conversion of thiophene, xylene, and oligomerized hexene were 96.6%, 2.7% and 2.8%, respectively. An optimal Si/Al2 ratio exists for the catalytic performance of Hβ zeolite. By investigating the coke deposition of the used Hβ zeolite catalysts, it has been found that the optimal Si/Al2 ratio is attributed to the combined effect of the carbocation activation capability and the hydrogen transformation capability of the Hβ zeolite catalyst.     

Modeling of pair distribution functions for XAFS in disordered systems

A commonly used expression for modeling the XAFS of highly disordered systems is shown to generate substantial systematic errors in the coordination number in many cases of practical interest. This expression is corrected and generalized. Further, a simpler and more flexible model distribution is proposed, and the corresponding XAFS expression is derived. Comparison with experimental and simulated data show that the new expressions are useful in cases of high disorder for which the cumulant expansion loses its utility, and they explicitly account for the k-dependence of the mean free path.     

不可压粘性流体浸入边界直接力法及软件实现

浸入边界法通过在N-S方程中施加体积力模拟不可滑移固壁边界及动边界,避免生成复杂贴体网格及动网格,极大地节省了网格建模时间及动网格计算消耗。本文提出一种新型附加体积力简化计算方法,将简化附加体积力以源项形式嵌入动量方程迭代中,通过用户自定义函数对CFD软件FLUENT二次开发,实现了浸入边界法和通用流体力学求解器的耦合计算。通过静止圆柱和动圆柱绕流数值模拟进行了验证,并探讨了插值函数对计算精度的影响。研究表明,通过引入浸入边界模型,能够提高计算效率,并实现结构网格背景下复杂边界和动边界的高效建模。     

基于紧凑拉伸剪切结构的复合型疲劳裂纹扩展研究

针对含I-II型复合裂纹的紧凑拉伸剪切(CTS)试样,研究了不同加载角度下的裂纹扩展路径及裂纹扩展寿命,通过实验数据给出了适宜于CTS试样的等效应力强度因子关系式,并基于此提出了一种新的I-II型复合裂纹扩展模型。研究表明,CTS试样的裂纹沿与加载方向近垂直的方向扩展,基于Tanaka公式的等效应力强度因子更适合于本文CTS试件的裂纹扩展寿命评估。当加载角度处于0°~45°之间时,提出的复合型裂纹扩展模型预测误差控制在5.49%之内,验证了分析模型的可行性和准确性。     

(111)择优取向ZnS薄膜的制备及特性研究

采用激光分子束外延技术在Al2O3衬底上成功外延生长了ZnS薄膜.用X射线衍射、扫描电子显微镜和光致发光谱表征了衬底温度对薄膜结构、形貌和光学特性的影响.结果表明所生长的ZnS薄膜为闪锌矿,具有(111)择优长向,随衬底温度的升高,X射线衍射峰的半高宽先减小后增大,在衬底温度为300℃时,半高宽最窄.薄膜结构致密,表面不平整度随衬底温度的升高而增大.薄膜的带隙随衬底温度的升高出现蓝移,可见光区域透射率最高达到98;,在360 nm激发波长下,观测到402 nm和468 nm两个发光带,衬底温度为300℃时,发光最强.