CH2(COO)2Cu·2H2O热分解的非等温动力学研究

The thermal dehydration and decomposition kinetics of CH₂(COO)₂Cu·2H₂O were investigated using the non-isothermal method by thermogravimetry (TG) technique in N₂. The iterative iso-conversional methods were applied to calculate the activation energy E_a of dehydration and decomposition， and the most probable mechanism function G(α) was determined by means of the master plots method. The pre-exponential factor A was obtained on the basis of E_a and G(α). Kinetic parameters (E_a and lnA) of dehydration were given as: E_a=139.79 kJ·mol^-1， ln(A/s^-1)=47.38. The mechanism function of the dehydration was G(α)=[-ln(1-α)]^2/3， and the decomposition of CH₂(COO)₂Cu proceeds to completion by two distinct reactions. These two reactions overlap in the transition process (0.45<α<0.65). Kinetic parameters (E_a and lnA )of the first reaction of decomposition were: E_a=201.15 kJ·mol^-1， ln(A/s^-1)=52.29， and the mechanism function was G(α)=[1-α]^-0.37. And in the second reaction G(α)=α+(1-α)ln(1-α)， E_a=156.74 kJ·mol^-1， ln(A/s^-1)=39.58.     

低共熔混合锂盐相图的绘制及应用

采用热分析法对不同组成的混合锂盐二元体系进行研究, 绘制了混合锂盐体系的步冷曲线和T-x相图, 结果表明体系均为具有最低共熔点的二元体系. LiOH-LiNO3、LiOH-LiCl、LiOH-Li2CO3及LiNO3-LiCl体系的最低共熔点分别为175.7、294.5、418.2及221.6 ℃. 利用低共熔混合物LiNO3-LiOH为锂盐与不同前驱体反应, 制备出了层状结构良好的锂离子电池正极材料LiNiO2、LiNi0.8Co0.2O2及LiNi1/3Co1/3Mn1/3O2. X射线衍射分析表明, 合成的材料具有规整的层状NaFeO2结构, 且XRD衍射峰强度之比I(003)/I(104)>2.0, 电性能测试表明, 在2.7-4.3 V(vs Li/Li+)的电压范围内进行0.1C倍率充放电, LiNiO2、LiNi0.8Co0.2O2、LiNi1/3Co1/3Mn1/3O2首次充电比容量分别达168.0、225.4、194.0 mAh·g-1, 放电比容量分别为138.4、165.8、157.7 mAh·g-1.     

SSCH3光解离的多参考理论计算

摘要运用多参考微扰理论(Multireference MΦller-Plesset theory)计算了SSCH3垂直激发能及其S-C与S-S两种断键方式的绝热(Adiabatic)与非绝热(Diabatic)的基态和激发态势能曲线, 研究了在193nm激光作用下SSCH3的光解离过程, 理论计算值与实验值相符.     

Study on the Phase Diagram of CsCl-CeCl3-HCl(11%)-H2O System and the Properties of the Compounds

The equilibrium solubility of CsCl-CeCl3-HCl(11%)-H2O qua-ternary system at 25℃ has been determined by the physicchemical analysis method ,and the phase diagram was plotted, Two new double salts 3CsCl.CeCl3.3H2O and CsCl.CeCl3.4H2O obtained from the complicated system were identified and characterized by XRD,TG-DTA ,DSC,UV and fluorescence spectroscopy, Studies on the fluorescence excitation and emission show that 3CsCl.CeCl3.3H2O and CsCl.CeCl3.4H2O have upconversion luminescence of infrared-visible range,and the upconversion emission intensity increases with the increase of ratio of CeCl3 in CsCl.     

LaNi4.7Al0.3单颗粒微电极电化学行为的研究

报道了一种单颗粒微电极制备新方法, 并研究了LaNi4.7Al0.3球形单颗粒微电极的电化学行为.     

热变形奥氏体静态再结晶行为的研究

本文利用双道次压缩的方法,在Gleeble1500热模拟实验机上研究了低碳钢SS400在变形间隔时间内奥氏体的软化行为,以便为制定合理的细化晶粒轧制工艺提供实验和理论基础.采用后插法计算了在不同真应变条件下的静态再结晶率.通过双道次压缩测试静态软化动力学实验的表明,实验钢变形后很容易发生静态软化.在真应变为0.4,0.2时,静态再结晶激活能分别是Qrec=189.3,179.2kJ/mol.     

钾镁氯化物(硫酸盐)与脲、水体系的溶度研究

报导了KCl-MgCl2-CO(NH2)2-H2O和K2SO4-MgSO4-CO（NH2）2-H2O两个四元体系在25℃时的溶度及其饱和溶液的折光率、密度，相应的溶度图和组成-折光率、组成-密度图．前一体系中形成3个三元化合物：MgCl2·4CO（NH2）2·2H2O、MgCl2·CO（NH2）2·4H2O和KCl·MgCl2·6H2O溶度盐份图由9支共饱线、4个四元无变点组成．四元体系的水量图、性质-组成图有类似的变化．后一体系中有2个异成份溶解化合物MgSO4·CO（NH2）2·2H2O和K2SO4·MgSO4·6H2O形成，溶度等温图由7支双饱溶度线、3个四元无变点组成．对两个体系相图的相似性和差异点进行了讨论．     

用密度泛函理论研究Lennard-Jones 流体在狭缝中的相平衡

用改进的基础度量理论(modified fundamental measure theory, MFMT)和密度Taylor展开分别表达过剩自由能中的短程作用和色散作用. 流体分子与狭缝壁之间的相互作用以10-4-3势能函数表达. 由巨势最小原理确定Lennard-Jones (LJ)流体在狭缝中的密度分布和过剩吸附量, 所得结果与分子模拟数据吻合良好. 根据平衡时两相温度, 化学势及巨势相等, 计算了LJ流体在狭缝中的相平衡.     

钠硼解石——水体系溶解和相平衡的研究(英)

Ulexite dissolution in water has been studied in the wide temperature range from 10℃ to 93℃ and two higher temperatures at 120 ℃ and 240 ℃. The analytical results showed that ulexite dissolved congruently from 10 ℃ to 35 ℃ and incongruently from 40 to 68 ℃. The solid component of ulexite, NaCaB₅O₆(OH)₆·5H₂O was dehydrated to form NaCaB₅O₆(OH)₆·H₂O from 50 to 68 ℃ and finally amorphous solid at 68 ℃. This amorphous solid converted into priceite at 71 ℃ and then converted completely to priceite at the boiling point(93℃) of the solution. At both 120 and 240 ℃, the dissolution of ulexite was an incongruent process. Above 120 ℃, ulexite became amorphous solid and then transformed into priceite. In addition to the solid to solid transformation, crystallization of priceite from the solution has also been observed. Based on our experimental results, mechanisms of dissolution, transformation, and crystallization of borate in ulexite-water system are discussed.