DAIP改性环氧树脂研究

采用共固化的方法,得到酚醛环氧树脂(F-51)和间苯二甲酸二烯丙基酯(DAIP)的共固化树脂。实验结果表明:DAIP的加入降低了F-51环氧树脂的粘度[体系粘度为150～350mPa·s(25℃)],利于工艺操作;提高了F-51环氧树脂的耐热性,热变形温度达200℃。研究了F-51环氧树脂和DAIP共固化的固化行为、不同配比对共固化物形态结构的影响;并研究了不同配比对固化物耐热性的影响。     

Lattice Boltzmann模型在CFD中应用

近年来,格子Boltzmann方法(LBM)已发展为一种模拟流体和物理问题的新颖的、有前景的数值方法,在许多领域的各种数值问题求解上取得很大的成功.文章介绍了一种模拟复杂流动的高效建模数值算法Lattice Boltzmann方法,和它的基本原理及其应用.并通过两个实例数值模拟计算,说明Lattice Boltzmann方法正确、有效,并展示了广阔的应用前景,为今后更深入的研究和广泛应用打下基础.     

On the Diophantine Equation x2 - kxy ＋ y2 ＋ 1x = 0

Let l be a given nonzero integer.The authors give an explicit characterization of the positive integer k that makes the Diophantine equation x2-kxy+y2+lx=0 have infinitely many positive integer solutions(x,y).     

FTIR光谱仪中基于定镜调整的动镜运动控制研究

动镜是FTIR光谱仪中唯一不断运动的部件,动镜的匀速运动性能以及动镜与定镜的准直性好坏影响干涉效果和光谱图质量,直接制约着仪器的精度和分辨率,对仪器整体指标起着重要作用。文章围绕FTIR光谱仪中干涉仪动镜运动的匀速性以及其与定镜的准直性展开研究,使用相位检测技术对定镜的姿态作出动态调整以补偿动镜与定镜间的倾斜夹角,并且设计了具有磁悬浮特点的动镜支撑系统。文章采用改进的模糊PID控制算法实现动镜运动速度的精确调节,对该控制方案从硬件设计和算法上实现。结果表明所研发的动镜运动控制系统具有足够的精度和实时性,能够保证FTIR光谱仪中干涉仪所需的准直性及动镜匀速性的要求。     

低曝光条件下遥感相机微振动量检测

针对搭载平台颤振对遥感相机成像的影响,利用辅助高速面阵CCD相机拍摄高帧频图像序列,通过像元合并来补偿曝光时间不足,增加图像的亮度、对比度和信噪比,同时结合一种区域选择算法来选择用于计算的图像区域,最后使用灰度投影算法对振动位移量进行估计.实验数据表明,提出的改进算法误差为一个像元,在准确性和稳定性方面均明显优于原始算法.     

Theoretical and experimental studies of the spin trapping of inorganic radicals by 5,5-dimethyl-1-pyrroline N-oxide (DMPO). 3. Sulfur dioxide, sulfite, and sulfate radical anions

Radical forms of sulfur dioxide (SO(2)), sulfite (SO(3)(2-)), sulfate (SO(4)(2-)), and their conjugate acids are known to be generated in vivo through various chemical and biochemical pathways. Oxides of sulfur are environmentally pervasive compounds and are associated with a number of health problems. There is growing evidence that their toxicity may be mediated by their radical forms. Electron paramagnetic resonance (EPR) spin trapping using the commonly used spin trap, 5,5-dimethyl-1-pyrroline N-oxide (DMPO), has been employed in the detection of SO(3)(?-) and SO(4)(?-). The thermochemistries of SO(2)(?-), SO(3)(?-), SO(4)(?-), and their respective conjugate acids addition to DMPO were predicted using density functional theory (DFT) at the PCM/B3LYP/6-31+G**//B3LYP/6-31G* level. No spin adduct was observed for SO(2)(?-) by EPR, but an S-centered adduct was observed for SO(3)(?-)and an O-centered adduct for SO(4)(?-). Determination of adducts as S- or O-centered was made via comparison based on qualitative trends of experimental hfcc's with theoretical values. The thermodynamics of the nonradical addition of SO(3)(2-) and HSO(3)(-) to DMPO followed by conversion to the corresponding radical adduct via the Forrester-Hepburn mechanism was also calculated. Adduct acidities and decomposition pathways were investigated as well, including an EPR experiment using H(2)(17)O to determine the site of hydrolysis of O-centered adducts. The mode of radical addition to DMPO is predicted to be governed by several factors, including spin population density, and geometries stabilized by hydrogen bonds. The thermodynamic data supports evidence for the radical addition pathway over the nucleophilic addition mechanism.     

Multistep conformational interconversion mechanism of cyclododecane. A simple and fast analysis using potential energy curves

An ab initio and Density Functional Theory (DFT) study of the conformational properties of cyclododecane was carried out. The energetically preferred equilibrium structures, their relative stability, and some of the transition state (TS) structures involved in the conformational interconversion pathways were analyzed from RHF/6‐31G(d), B3LYP/6‐31G(d,p) and B3LYP/6311++G(d,p) calculations. Aug‐cc‐pVDZ//B3LYP/6311++G(d,p) single point calculations predict that the multistep conformational interconversion mechanism requires 11.07 kcal/mol, which is in agreement with the available experimental data. These results allow us to form a concise idea about the internal intricacies of the preferred forms of cyclododecane, describing the conformations as well as the conformational interconversion processes in the conformational potential energy hypersurface. Our results indicated that performing an exhaustive analysis of the potential energy curves connecting the most representative conformations is a valid alternate tool to determine the principal conformational interconversion paths for cyclododecane. This methodology represents a satisfactory first approximation for the conformational analysis of medium‐ and large‐size flexible cyclic compounds. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012     

Electrical conductivity and luminescence in coordination polymers based on copper(I)-halides and sulfur-pyrimidine ligands

The solvothermal reactions between pyrimidinedisulfide (pym(2)S(2)) and CuI or CuBr(2) in CH(2)Cl(2):CH(3)CN lead to the formation of [Cu(11)I(7)(pymS)(4)](n) (pymSH = pyrimidine-2(1H)-thione) (1) and the dimer [Cu(II)(μ-Br)(Br)L](2) (L = 2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carbaldehyde) (2). In the later reaction, there is an in situ S-S, S-C(sp(2)), and C(sp(2))-N multiple bond cleavage of the pyrimidinedisulfide resulting in the formation of 2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carbaldehyde. Interestingly, similar reactions carried out just with a change in the solvent (H(2)O:CH(3)CN instead of CH(2)Cl(2):CH(3)CN) give rise to the formation of coordination polymers with rather different architectures. Thus, the reaction between pym(2)S(2) and CuI leads to the formation of [Cu(3)I(pymS)(2)](n) (3) and [CuI(pym(2)S(3))] (pym(2)S(3) = pyrimidiltrisulfide) (4), while [Cu(3)Br(pymS)(2)](n) (5) is isolated in the reaction with CuBr(2). Finally, the solvothermal reactions between CuI and pyrimidine-2-thione (pymSH) in CH(2)Cl(2):CH(3)CN at different ratios, 1:1 or 2:1, give the polymers [Cu(2)I(2)(pymSH)(2)](n) (6) and [Cu(2)I(2)(pymSH)](n) (7), respectively. The structure of the new compounds has been determined by X-ray diffraction. The studies of the physical properties of the novel coordination polymers reveal that compounds 3 and 5 present excellent electrical conductivity values at room temperature, while compounds 1, 3, and 5-7 show luminescent strong red emission at room temperature.     

γ-Al2O3负载Cr促进SO2-4/ZrO2固体超强酸研究

将Ｃｒ促进的ＳＯ＾２－４／ＺｒＯ２（ＳＺ）固体超强酸Ｃｒ－ＳＺ负载于γ－Ａｌ２Ｏ３载体上,制成Ｃｒ－ＳＺ／Ａｌ２Ｏ３系列固体超强酸,利用探针反应考察了其超强酸性,中强酸性和弱酸性的变化情况,详细研究了样品的比表面、硫含量、ＺｒＯ２晶化情况及正丁烷低温异构化反应活性,结果发现,负载后部分Ｃｒ－ＳＺ的正丁烷低温异构化反应活性显著提高,含铬样品酸强度和脱氢性能的增强对其正丁烷异构化反应活性的提高均有贡献,样品酸性和脱氢性之间的合适匹配使Ｃｒ－ＳＺ／Ａｌ２Ｏ３显示出很高的正丁烷异构化反应活性。