消元法配平化学反应方程式及其程序化

目前,化学教课书中介绍的化学反应方程式(简称反应式)配平法,氧化还原反应多用氧化数法和离子-电子法(即半反应法)。而酸碱反应(即非氧化还原反应)一般较容易通过逐步配平法配平。还有Kolb介绍的林杰逊的目测法(Inspection),有些反应则需要利用代数方法。近年来,由于计算机的应用,代数法求解受到重视。反应式的形式有多种,要编制适用于配平所有反应式的通用计算机程序也非用代数法不可。为此,本文在讨论消元法的同时,提出一种通用性较好的计算机配平程序。     

三维荧光指纹光谱用于污染河流溶解性有机物来源示踪研究

采用三维荧光指纹光谱技术对河流溶解性有机物荧光特征进行了研究。结果表明,污染河流中的溶解性有机物主要有腐殖质和蛋白质两类,类腐殖质荧光峰λ激发/λ发射为250/460nm(A1),220/400nm(A2)和325/420nm(C);类蛋白质荧光峰λ激发/λ发射为285/357nm(T1),230/360nm(T2)。支流的类蛋白质荧光峰T1和T2由于生活污水的排放,其荧光强度都有明显增强。Fe3 离子在支流与干流汇合后浓度增加到支流的30倍,相应的类腐殖质荧光峰A1也发生了明显蓝移现象,而其他荧光峰则没有明显的偏移。激发波长较长的类腐殖质C,A1和类蛋白质T1荧光强度由于稀释及Fe3 等金属离子猝灭而明显降低,以至荧光峰消失。而较低激发波长的类蛋白质T2和UV类腐殖质A2荧光强度和荧光峰位置相对比较稳定,不容易受到溶液化学条件影响。激发波长220～230nm荧光团可以用来示踪污染河流溶解性有机物。     

Theoretical Study of Small Water Clusters of Sulfur Dioxide

The intermolecular clusters of sulfur dioxide with water, SO2(H2O)n (n = 2～5), are studied by using B3LYP density functional theory and MP2 ab initio methods along with the large basis sets (6-311++G(d,p) and aug-cc-pVDZ). The equilibrium geometries, intermolecular binding energies, and anharmonic frequencies of the clusters are calculated and compared with those of pure water clusters and available experiments. SO2 tends to form cyclic hydrogen-bonded complexes with two or three water molecules. In the larger clusters, however, water molecules begin to retain the structure of pure water clusters and segregate from SO2. Infrared absorption assignments for the small clusters are discussed to resolve a possible incorrect assignment in a recent spectroscopic experiment on the clusters.     

超声波降解溴苯:操作参数与环境因素的影响

本文考察了用超声波降解水中溴苯的动力学与脱卤效应,并研究了重要的操作参数如强度与饱和气体,以及环境干扰因素如悬浮物、地表水其他杂质的影响。结果表明,超声波可以有效地处理溴苯,在20kHz,7.5W／cm2下一级反应常数达0.044／min,脱卤效率达58％。本研究范围内,声强度越高,反应越快。氧气和氩气下降解速率高于空气下。超声降解不受地表水中杂质、纳米级微粒、无机颗粒的影响,但有机悬浮物能在一定程度上干扰溴苯的超声降解。     

常规净水工艺去除有机物效果的三维荧光光谱分析法

有机物的荧光特性被广泛用来解析其在水体中的来源与分布.荧光光谱技术具有灵敏度高、选择性好、且不破坏样品结构的优点,非常适合用来研究有机物的化学和物理性质.运用三维荧光光谱分析技术对常规净水工艺中有机物的去除效果进行了研究.实验结果表明,三维荧光光谱技术能有效地揭示净水工艺中有机物的变化过程.在整个净水过程中,没有完全消除类富里酸荧光物质,也没有产生新的荧光物质.就类富里酸荧光物质的去除效果而言,混凝沉淀基本没有去除作用,过滤作用的去除率在5%～15%之间.     

物相稳定的V6O13+y

我们成功地合成了物相稳定的非化学计量的V_6O_(13)(V_6O_(13+y),y<0.2),并用X射线粉末衍射法进行了鉴定。在287-428K之间用复数阻抗技术对其进行了研究,由阻抗分析和模拟计算得出了物相稳定的V_6O_(13+y)在不同温度下的离子电导率,依赖于温度的离子电导率行为服从一个有恒定活化能E_(?)的Arrhenus型方程,由线性最小二乘拟合得出的离子迁移活化能为27.8kJ·mol~(-1)。还测定了物相稳定的V_6O_(13+y)的电子电导率,其数值在室温下高达10~(-2)S·cm~(-1)数量级。这些实验结果表明,对于室温非水二次锂电池来说,物相稳定的V_6O_(13+y)是一种有前途和实用价值的阴极材料。     

计算机在化学教学中的应用

Ⅰ.辅导学生自学辅导学生自学是计算机在教学上的重要应用之一。它一般可分为:(1)计算机辅助教学—CAI(Computer Aided Iustruction);(2)拟辅助教学—Pseu do—CAI;(3)启发式学习;(4)扩充知识面;(5)竞赛型游戏。其中应用最多的是CAI。从CAI程序出发,稍加改     

A Density Functional Theory Study of the Hydrates of 2NH_3:H_2SO_4 and Its Implications for the Formation of Atmosphere Particles

Density functional theory was used at the B3LYP/6-311++G(d,p) level of theory to study the hydrates of 2NH3:H2SO4:nH2O for n = 0～4. Neutrals of the most stable clusters, when n = 0 and 1, spontaneously formed and were determined to be hydrogen-bonded molecular complexes of monomeric species. Double ions (clusters containing a NH4+ cation and a HSO4- anion) or even ternary ions (clusters with two NH4+ cations and one SO42- anion) spontaneously formed in the most stable clusters of 2NH3:H2SO4:nH2O (n = 2, 3, 4). The energetics of binding and incremental association was also calculated. Double ions are not energetically favorable until 2NH3:H2SO4:2H2O because of the about equal free energies for forming the neutral (the most stable) and double ion (the second stable) isomers. The free energy of incremental association from free H2O and 2NH3:H2SO4:nH2O has a maximum at n = 2 at room temperature with ΔG ≈ -2 kcal/mol. The comparison of incremental association energies between 2NH3:H2SO4:nH2O, NH3:H2SO4:nH2O and H2SO4:nH2O clusters revealed that NH3 plays an important role in the atmospheric particle nucleation.