非水溶剂中难溶盐溶度积的理论计算

该文根据以静电作用、取向作用、诱导作用和色散作用为基础的分子间相互作用力,对AgCl、AgBr、AgI、AgN_3、AgSCN及AgAc等6种难溶盐在MeOH、EtOH、MeCN、DMF、DMAC、DMSO和HCONH_2等7种非水溶剂中的离解平衡常数K_(SP)进行了理论计算,计算结果与文献值吻合较好。     

热工设备的模糊设计方法

该文运用模糊数学理论分析热工设备设计的不确定性问题，讨论模糊设计方法的应用，以热管式空气预热器为例进行模糊设计计算。     

细菌芽孢染色方法的改进研究

本文对Schaeffer与Fulton染色方法进行了改进,提出了合理的染液浓度和合理的染色时间。     

三角形速度场解析平面变形辊拔与辊挤

文章对平面变形辊拔与辊挤问题建立了运动许可的三角形速度场并获得上界解析解。该解与 Avitzur 以连续速度场得到的上界解进行比较表明,有时本文解法可得到更低的上界值。     

非线性两点边值问题的正解

文中给出了一类非线性两点边值问题正解存在的条件，不仅改进了郭大钧相应结果中的条件，而且得到了新的结果。     

放射性废树脂水泥固化中水化热的降低

降低放射性废树脂水泥固化中水化热可以降低温度应力、减少裂纹。比较了添加沸石、轻烧高岭石粉、矿渣和粉煤灰对ASC特种水泥树脂固化体抗压强度的影响。根据强度测试结果,选择了使固化体强度可以满足要求的配方。通过比较相同散热条件下所选配方的最高中心温度,选择得到了添加20%沸石的最佳配方。实测了用最佳配方进行200L固化的温度曲线。结果表明:该配方的最高温度为75.4℃,且固化体表面不出现裂纹,树脂包容量体积分数达到55%～60%,实现了放射性废树脂的高效固化。     

测定氨氮时浓度及时间对反应的影响

采用纳氏试剂分光光度法，对不同浓度的氨氮标准溶液在各显色时间下的吸光值进行了分析，以了解实验随浓度、时间的变化情况，掌握达到最大显色所需的时间。从而指导实际的检测工作。     

Ab initio study of the effects of Ag/Mn doping on the electronic structure of LiFePO_4

Based on density functional theory (DFT) of the first-principle for the cathode materials of lithium ion battery, the electronic structures of Li(Fe1-xMex)PO4 (Me = Ag/Mn, x = 0―0.40) are calculated by plane wave pseudo-potential method using Cambridge serial total energy package (CASTEP) program. The calculated results show that the Fermi level of mixed atoms Fe1-xAgx moves into its conduction bands (CBs) due to the Ag doping. The Li(Fe1-xAgx)PO4 system displays the periodic direct semiconductor characteristic with the increase of Ag-doped concentration. However, for Fe1-xMnx mixed atoms, the Fermi level is pined at the bottom of conduction bands (CBs), which is ascribed to the interaction be-tween Mn(3d) electrons and Fe(4s) electrons. The intensity of the partial density of states (PDOS) near the bottom of CBs becomes stronger with the increase of Mn-doped concentration. The Fermi energy of the Li(Fe1-xMnx)PO4 reaches maximum at x = 0.25, which is consistent with the experimental value of x = 0.20. The whole conduction property of Mn-doped LiFePO4 is superior to that of Ag-doped LiFePO4 cathode material, but the structural stability is reverse.     

Theoretical study on the lithium bond interaction of furan homologues C_4H_4Y (Y=O, S) with LiCH_3 via DFT and MP2

The optimizations geometries and interaction energy corrected by BSSE of the complexes between C4H4Y (Y=O, S) and CH3Li have been calculated at the B3LYP/6-311 G** and MP2/6-311 G** levels. Three complexes were obtained. Abnormally, the calculations showed that all the C10—Li14 bond lengths increased obviously but the blue-shift of C10—Li14 stretching frequency occurred after formed complexes. The calculated binding energy with basis set super-position error (BSSE) and zero-point vibrational energy corrections of complexes I―III is ?45.757, ?35.700 and ?39.107 kJ·mol?1, respectively. The analyses on the combining interaction with the atom-in-molecules theory (AIM) also showed that a relatively strong lithium bond interaction presented in furan homologues C4H4Y---LiCH3 systems. Natural bond orbital theory (NBO) analysis has been performed, and the results revealed that the com- plex I is formed with n-σ type lithium bond interaction between C4H4O and LiCH3, complex II is formed with π-s type lithium bond interaction between C4H4O and LiCH3, and complex III is formed with π-s and n-s type lithium bond interactions between C4H4S and LiCH3, respectively.     

一个有界弹性项Duffing方程周期解的存在性

证明了有界弹性项Duffing方程x″ arccotx=p(t)的周期解的存在性,其中周期为2π的连续函数p(t)满足0