无机层状复合氢氧化物中顺铂-DNA模型分子的选择性插入

药物分子的选择性包裹和控制释放是药物研究领域中具有挑战性的研究方向。本文研究表明:顺铂-DNA模型分子cis-[Pt(NH₃)₂(5′-GMP)₂](5′-GMP 5′-单磷酸鸟苷)可插入无机层状复合氢氧化物[Zn_0.68Al_0.32(OH)₂](NO₃)_0.32·mH₂O。但另一种层状复合氢氧化物[LiAl₂(OH)₆]Cl·H₂O由于其阳离子层中正电荷密度较高、阳离子层与层间阴离子之间静电作用较强,因而顺铂-DNA模型分子不能通过离子交换方式插入其层间。光谱数据证实插入层间的顺铂-DNA模型分子结构不变。这可能为铂-DNA分子的传递提供新的方法。     

苯甲酰苯胺激发态质子转移反应的理论研究 II: N-苯基苯甲酰胺和N-苯基苯甲亚胺酸的互变异构

用INDO系列方法对苯甲酰苯胺激发态质子转移反应进行了理论研究, 求得了基态和激发态反应的位能面、势垒过渡态和荧光位移。对整个反应的机理和应用前景进行了探讨, 有关化合物的光谱与实验结果较好地符合。     

SN2反应X-l+CH3XrXlCH3+X-r(Xl=Xr=F, Cl, Br, I)的价键方法研究

应用最近发展的价键组态相互作用(VBCI)方法计算了SN2反应X-l+CH3Xr→XlCH3+X-r(Xl=Xr=F, Cl, Br, I)的反应能垒和价键相关参数. 计算结果表明, VBCI能垒与采用分子轨道理论的CCSD(T)方法计算的能垒相一致. 讨论了SN2反应的反应参数.     

北黄海冷水团形成机制的初步探讨——Ⅱ.模式解的讨论

北黄海冷水团理论模式解揭示:冷水团的形成主要是北黄海洼地之上的过冬水体,由于入春以后海面不断增温,热量自表层向深层不断传递的结果.在冷水团成长期(6—7月),非线性垂直对流和平流效应不断增强,逐渐和由表及底增温的热扩散效应取得平衡,从而导致强温跃层和侧向锋面的形成.与此同时,三维热生密度环流相应而生;在冷水团整个成长期,水平密度环流始终呈气旋型的,而垂直环流则经历了由冷中心为下降流、边缘为上升流过渡到冷中心为上升流、边缘为下降流的两个阶段.     

Aluminum Lon Removal from Monoaluminum Ovotransferrin by Pyrophosphate

The rates at which aluminum was removed from the N- and C-terminal monoaluminum ovotransferrins by pyrophosphate were evaluated by UV difference spectra in 0.01 mol/L Hepes, pH=7.4 and at 37℃. Pesudo first-order rate constants as a function of pyrophosphate concentration were measured. The results indicate that the pathways of aluminum removal are different. For the N-terminal binding site, aluminum removal follows simple saturation kinetics, while the removal of aluminum from the C-terminal binding site reverts to the combination of saturation and first-order kinetics. The saturation component is consistent with a rate-limiting conformational change in the protein as has been reported. We propose that the first-order kinetics mechanism is attributed to a pre-equilibrium process. The rate constants of saturation kinetics are accelerated from both terminals with the addition of 0.1 mol/L chloride to the monoaluminum ovotransferrin solutions, whereas the rates of the first-order kinetics are decreased for the C-terminal binding site. The effect of chloride ionic strength causes a continuing increase on kobs for the N- and C-terminal binding sites. Moreover, the kinetics behavior of the N-terminal is more easily affected by chloride than that of the C-terminal. In the experiment presumably the N-terminal site is apparently kinetically more labile than the C-terminal site.     

纳米磁性液体对多元多相体系结晶特性的影响

以HCFC141b气体水合物结晶生成体系为对象,通过实验研究了磁场作用下纳米磁性液体对多元多相体系结晶生成特性的影响.重点研究了互不相容的水相与HCFC141b液相间、水相与气相(水蒸汽与HCFC141b蒸气)间的质量传递现象.结果发现,在旋转磁场作用下,纳米磁性液体能显著增强相间的质量传递和热量传递,使得结晶生成性能包括生成温度、生成速率等得到很大的提高.     

Synthesis and Characterization of Fluoro- and Chloro- bimetallic Alkoxides as Precursors for Luminescent Metal Oxide Materials via Sol-Gel Technique

Heterobimetallic alkoxides are broadly recognized as versatile precursors for luminescence materials, and efforts are being made to develop novel routes by applying the concept of geometrical molecular design, for their synthesis and to design a single source precursor suited to photoluminescent materials. Novel and new series of bimetallic alkoxides has been prepared by metathesis route. They exhibit a lower sensitivity towards hydrolysis and so they are easier to handle as compared to other alkoxides. All the compounds were characterized by elemental analysis, FT-IR and multinuclear NMR spectroscopies. FT-IR revealed that the molecular structure of these metal alkoxides was retained to a large extent in 4 ： 1 halogenated alcohol-benzene solution. The heteronuclear NMR spectroscopy provided useful information about chemical shifts for better understanding the likely structure based on interactions with their coordinate metals. The mass spectra show similar types of fragmentation pattern. SEM-EDS analyses showed consistency with the formulation. XRD patterns show an enhanced homogeneity at high temperature. TGA measurements show that thermal decomposition occured in steps that depended entirely on the chemical compositions and the synthesis routes. SEM observation reveals that the morphology and particle size strongly depend on synthesis routes for their precursors.     

CO2+ 乙醇二元体系超临界密度与临界性质的关系

在5~10 MPa的压力范围内, 利用恒容静态平衡法详细测定了不同乙醇含量下不同密度的超临界CO₂+乙醇二元体系的温度和压力的变化关系, 并测定了该二元体系的临界温度和临界压力. 其中乙醇摩尔分数的范围为0~2%. 描述了不同乙醇含量的该二元体系的PTρ图, 发现超临界CO₂+乙醇二元体系的压力随着温度的增加线性增加, 并且在确定乙醇浓度时P-T线具有一定的“收敛性”, 收敛点随着乙醇含量的增加向高温高压方向移动. 同时讨论了CO₂+乙醇二元体系的临界点与密度以及乙醇浓度之间的变化规律, 发现确定密度下二元体系的临界点随着乙醇摩尔分数的增加线性增加, 密度不同, 则相应的临界点不同. 计算了超临界CO₂ + 乙醇二元体系的临界压缩因子Z_c, 描述了不同乙醇含量的Z_c-ρ图, 结果发现超临界CO₂一元及二元体系的临界压缩因子随着体系密度的增加线性降低, 并且可以通过Z_c-ρ图预测超临界体系的临界点P_c和T_c.     

含湿相变粗糙多孔材质的热质耦合分形研究

多孔材质复杂的内部结构和含湿状态对传热和传质特性有着重要意义,其热质耦合传递过程广泛存在于能源开发和工程隔热等领域。不同于在多孔材质理想状态下对传热和传质特性的单方面分析,该文将孔道的分布参数、粗糙表面、含湿状态和相变等因素考虑进去,运用分形理论推导出了含湿相变粗糙表面多孔材质的渗流系数和耦合等效导热系数的表达式。结果表明,渗流系数与面积分形维数、含湿饱和度呈正相关,与相对粗糙度、迂曲分形维数呈负相关;耦合等效导热系数与渗流系数、相变量呈正相关,与相对粗糙度呈负相关。此外,结果还表明,相变量以及相变引起的气体膨胀压强差对热质耦合传递也有着重要影响。     

一些稀疏图的强边染色（英文）

图G的强边染色是指对图G进行正常边染色使得任意长度为3的路的三条边染不同的颜色.图G的强边色数,记为χ’_s(G),是使得图G是强k边着色的最小正整数kk.2015年,Zang [arXiv:1510.00785]证明了:最大度△(G)=5的图G,χ’_s(G)≤37.本文证明了:最大度△(G)=5且最大平均度小于8/3(或者14/5)的图G,χ’_s(G)≤13 (或者14).另外,本文证明了:最大度△(G)≥3的不含K_2,3-图子式的图G,χ’_s(G)≤4△(G)-6,这个界是紧的.