ChemWindow6.0在化学化工及教学中的应用

计算机在化学化工中的应用越来越广泛,ChemWindow 6 .0对化学专业的分子结构、反应机理、反应流程及实验仪器的装置图的绘制是不可多得的有利工具,改变了过去手工绘制的烦琐和不直观。ChemWindow 6 .0使化工专业的物料平衡图、物料流程图等及工艺流程图的绘制能够在极短时间内完成,并可以方便修正,彻底摆脱橡皮、铅笔等传统制图工具的约束,符合当今计算机辅助绘图的发展。同时培养大学生使用现代化手段来处理问题的能力及兴趣。     

斜Armendariz矩阵环

Let R be a ring.We show in the paper that the subring Un(R) of the upper triangular matrix ring Tn(R) is α-skew Armendariz if and only if R is α-rigid,also it is maximal in some non α-skew Armendariz rings,where α is a ring endomorphism of R with α(1) = 1.     

基于傅里叶红外光谱的钢渣微粉修复重金属污染土壤效果软测量模型

以转炉钢渣作为固化稳定化药剂,采用toxicity characteristic leaching procedure(TCLP)方法与傅里叶红外光谱跟踪检测钢渣微粉对重金属土壤修复效果,以及混合物(钢渣微粉与重金属污染土壤)的微观结构。建立基于高斯过程回归的钢渣微粉对重金属污染土壤修复效果软测量模型。结果表明,钢渣微粉对重金属污染土壤具有较好的修复效果,180 d内修复效果均保持在90%以上;修复过程分为前期、中期与后期,其中前期(1~3 d)环境碱性较高,修复方式以离子交换为主,中期(7~42 d)离子交换作用减弱和凝胶固化作用增强,后期(56~180 d)形成大量C—S—H凝胶,凝胶固化作用进一步增强;基于高斯过程回归的钢渣微粉对重金属污染土壤修复效果软测量模型的真实值与预测值数据吻合较好,绝对误差为-1.35~-0.48,相对误差为-1.448%~-0.497%。     

复形的#-内射包络的存在性

令■表示所有#-内射左R-模复形构成的类(即内射左R-模的复形构成的类).本文证明了在左诺特环R上■是完备的内射余挠对.特别地,我们得到每个左R-模复形都有#-内射包络.作为应用,证明了在左诺特环R上,每个左R-模复形都有特殊■-预包络,其中■是所有内射左R-模的完全零调复形构成的类.     

刚性弹斜侵彻石灰石靶的子弹头部形状优化

基于空腔膨胀理论,提出了一种计算斜侵彻条件下轴向阻力和侧向阻力的计算方法,并基于阻力公式,对斜侵彻石灰石靶的刚性子弹头部形状进行了优化设计,使得轴向阻力和侧向阻力为最小,提高子弹的侵彻性能.研究结果表明,无论是单独考虑轴向阻力还是侧向阻力,斜侵彻状态下获得的最优头部形状函数都介于卵形和锥形之间.     

通过电沉积及氟硅烷改性而成的三维铜镍复合超疏水表面

将Cu-Ni微纳米颗粒电沉积在铝基底上，通过1H、1H、2H、2H-全氟癸基三甲氧基硅烷(FAS-17)对其进行修饰，制备了超双疏(SAP)表面. 采用扫描电子显微镜、X射线衍射、能量色散X射线光谱和傅里叶变换红外光谱对其形貌和化学成分进行了研究. 结果表明，SAP表面具有三维微纳结构，最大水接触角160.0°，油接触角151.6°. 进一步测试了SAP表面的机械强度和化学稳定性，结果显示该SAP表面具有优良的耐磨性、耐酸耐碱性能、自洁性和防污性能.     

微波水热法合成锂离子电池正极材料LiMnPO4——介绍一个大学化学开放性实验

介绍一个采用微波水热法合成锂离子电池正极材料LiMnPO4的大学开放性实验。本实验将化学基本操作、基础知识与实际应用相结合,并涉及当前化学材料领域的研究热点和科研方法,旨在强化学生专业基本功,提高其分析问题能力和科研素质。     

Cr掺杂对La0.4Ca0.6MnO3电荷有序及自旋玻璃态的影响

用回相反应法制备了La0.4Ca0.6M1-xCrxO3(x=0.00,0.06,0.10)多晶样品.通过XRD、M～T曲线、ESR谱线,研究了Cr替代Mn对La0.4Ca0.6MnO3磁性质的影响及在CE型反铁磁体系中的电荷序和自旋序之间的耦合相互作用.研究结果表明:母体La0.4Ca0 6MnO3磁结构很复杂,在2...     

Nondoped Electrophosphorescent Organic Light-Emitting Diodes Based on Platinum Complexes

An undoped electrophosphorescent organic light-emitting diode is fabricated using a pure platinum（Ⅱ） （2-phenylpyridinato-N, Ca） （3-benzoyl-camphor） [（ppy）pt（bcam）] phosphorescent layer acting as the emitting layer. A maximum power efficiency Tlp of 6.621m/W and current efficiency of 14.78 cd/A at 745 cd/m2 are obtained from the device. The roll-off percentage of ηp of the pure phosphorescent phosphor layer device is reduced to 5% at a current density of 20mA/cm2, which is about 11% for conventional phosphorescent devices. The low roll-off efficiency is attributed to the phosphorescent material, which has the molecular structure of a strong steric hindrance effect.     

Discrimination of Glycine Enantiomers by the Biologically Important Phosphocompounds:A Theoretical Prediction

With the aid of high-level B3LYP and MP2 calculations, three new neutral structures of glycine （iin, ivn and vn, see Fig. 2） were obtained and validated by frequency calculations. The structural and energetic analyses showed that iin, ivn and vn are enantiomers to the previous IIn, IVn and Vn （J. Am. Chem. Soc. 1992, 114, 9568.）, respectively. Owing to the presence of these novel conformers, a redistribution of the populations of glycine conformers is resulted in and causes the remarkable decrease of the most stabilized Ip （from 48% to 38%）. It indicated that the simple glycine molecule can show chirality under certain conditions. The interacting modes of glycine enantiomeric pairs （e.g., ivn and IVn） with PG showed large differences （Fig. 4）; in addition, their interaction energies corrected with basis set superposition errors （BSSE） were calculated to be --66.81 and -46.99 kJ tool^-1, respectively. Accordingly, the glycine enantiomers can be potentially applied to the chiral recognition in biological and pharmaceutical areas.