An Electrostatic Bond Energy Model for Enthalpies of Formation of Chloroalkanes in Gaseous States

An electrostatic bond energy model is formulated to fit the enthalpies of formation and dipole moments of the alkanes and chloroalkanes. In this model, the charge distributions are calculated by an electrostatic approach similar to the "MSE" method, and the enthalpy of formation of a molecule is the sum of the bond energy terms plus the electrostatic energy of the interactions between the charges on all atoms. All parameters of this model are obtained by parameterization. The calculated dipole moments for 13 chloroalkanes and enthalpies of formation for 19 alkanes and non-geminal chloroalkanes agree with the determined values very well. To calculate the enthalpies of formation of geminal chloroalkanes, a correction mainly attributed to the van der Waals interactions in the geminal substituted group, about 24 kJ/mol per pair of geminal chlorine atoms, is introduced.     

Design and Synthesis of 1-Benzyl-3-(a-hydroxy-(un)substituted benzylidene)pyrrolidine-2,4-diones as Potential Herbicides

The inhibitors of 4-hydroxyphenylpyruvate dioxygenase (HPPD, EC 1.13.11.27) are an new kind of herbicides.[1]Generally, in structure, potent herbicides of this kind must possess: (1) a tricarbonyl methane structure and one of the three carbonyl groups must be a subustituted benzoyl group; (2) the compound must be able to enolise so that the enolate is capable of inhibiting HPPD enzyme by competitive combination with Fe2+, the reaction center of HPPD enzyme.[2]Recently, we noticed that the 3-acyltetramic acids form an expanding group of antibiotics and pigments from micro-organisms,[3] they display a range of biological activities[4] and all of this kind compounds possess all of the characters mentioned above. Tests of their antimicrobial activities indicated that the structure of the acyl substituent at the 3-position was important to many typical antibiotics.[4～6] These characters stimulated us to study this kind of compounds so as to discover new herbicides. In this report, we synthesized a series of compounds 3 and tested their herbicidal activities to investigate their structure-activity relationships.     

A Facile Three-Component One-Pot Synthesis of Structurally Constrained Tetrahydrofurans, Which Are t-RNA Synthetase Inhibitor Analogues

A one-pot procedure for the efficient synthesis of a small library of t-RNA inhibitor analogues was developed. Thus,Rh2(OAc)4 catalyzed three-component 1,3-dipolar cycloaddition reactions of carbonyl ylides derived from diazoindan-1,3-dione and aldehydes with other dipolarophiles in 1,1,2,2-tetrachloroethane at 80 ℃ gave ring fused tetrahydrofurans having three stereocenters in good yield.     

热处理过程中聚酯长丝的形态变化

在自制的红外三因素处理机上~[1],用红外加热在定张力下对聚对苯二甲酸乙二酯(PET)成品长丝进行热处理(二次定型)。用X-光衍射(WAXS)、X-光小角散射(DAXS)、红外光谱(IR)和双折射方法,测定样品的热收缩、结晶度、晶粒尺寸和取向、非晶取向、长周期和链折叠带强度。所得形态参数的变化表明,处理温度在200℃以上时,张力不再阻碍链折叠。不同定张力样品的形态研究表明,存在阻碍链折叠的某个张力转折值。本文条件下,这个张力值为f_(critical)=0.066g/dtex 。张力大于此值,链折叠过程受阻。     

P3实验室通风空调系统自动控制的设计与探讨

重点对P3实验室通风系统自动控制的设计以及在编程中应注意的一些问题进行探讨.     

脉冲氙灯用截紫外石英玻璃管性能的研究

研究了不同CeO2浓度掺铈石英玻璃的光谱性能和机械强度，制备了几种不同杂质(CeO2，Al2O3，TiO2)含量的掺铈石英玻璃管，并且这些掺铈石英玻璃管用相同的工艺研制成大功率脉冲氙灯。对掺铈石英玻璃管的光谱性能、机械性能和热学性能进行了测试，并测试了脉冲氙灯放电的极限负载能量。通过对比实验表明，掺入适量的CeO2等杂质的掺铈石英玻璃管可以吸收氙等离子体的320nm左右的近紫外辐射，改善脉冲氙灯的辐射光谱。但CeO2等杂质的掺入降低了掺铈石英玻璃管的机械强度，导致掺铈石英玻璃管脉冲氙灯的极限负载能量比纯石英玻璃管脉冲氙灯有差距，影响了掺铈石英玻璃管脉冲氙灯的使用寿命。因此，有必要研制一种既能吸收氙等离子体的320nm左右的紫外辐射，又具有高强度的脉冲氙灯管壁材料。     

透视/遮阳/控温/红外隐身多功能集成序构薄膜研究

为了解决光学材料多功能耦合与集成的光谱诉求及其材料设计冲突难题,本文提出一种基于［TiAlN/Ag］²/TiAlN序构复合薄膜开展可见光透射诱导与红外辐射抑制的协同设计方法,诠释序构薄膜材料多功能耦合的新原理与新机制,并对其光学兼容性能测试表征。研究表明,构筑的［TiAlN（厚度30 nm）/Ag（厚度15 nm）］²/TiAlN（厚度30 nm）序构复合薄膜具备带通状选择性透射与中远红外低辐射的光学特性,可较好实现透视、遮阳、低辐射控温与红外隐身多功能兼容效果,在军用车辆、绿色建筑等特种玻璃的辐射控温与红外隐身领域有应用潜力。     

背包客身份认同对主观幸福感的影响

已有研究表明,在“日常生活世界”形成的群体身份认同能提升人们的主观幸福感。作为对当前社会快速变化的一种回应,背包旅行能提供展露自我的“自由空间”,建构独特的背包客身份认同。为探明背包客在“旅游世界”建构的身份认同是否显著提升其主观幸福感这一问题,基于社会认同理论和自我决定理论,将自尊作为中介变量,检验了背包客身份认同与主观幸福感之间的关系。通过问卷调查（n=400）收集数据,运用结构方程模型偏最小二乘法（PLS-SEM）进行统计分析。发现：（1）背包客身份认同的自我归类维度、群体自我价值维度对主观幸福感有显著正向影响;（2）群体自我评价维度、群体自我价值维度对自尊具有显著正向影响;（3）自尊对主观幸福感也有显著正向影响,且自尊在群体自我价值影响主观幸福感的过程中起部分中介作用。所得结果丰富了旅游者幸福感与背包客身份认同的理论研究。     

张量积型Said-Ball曲面的预处理渐近迭代逼近法

为加快张量积型Said-Ball曲面渐近迭代逼近法的收敛速度,探讨了张量积型Said-Ball曲面渐近迭代逼近法的预处理技术。首先利用对角补偿约化技术构造了预处理子,然后结合矩阵Kronecker积性质,采取预处理渐近迭代逼近法求解张量积型Said-Ball曲面。为进一步降低计算量并提高算法的稳定性,利用广义极小残差法求解预处理方程,得到预处理渐近迭代逼近法的非精确求解方法。分析了预处理渐近迭代逼近法及非精确求解方法的收敛性。最后用数值实例说明预处理子能大大减小迭代矩阵的谱半径,令预处理技术及其非精确求解方法的计算效率明显提高。此外,由于对角补偿预处理子能改善配置矩阵的谱分布,因此也可用于对广义极小残差法的预处理,以改善其收敛性。