用兰纳-琼斯位能和单参数Wilson方程预测汽液平衡

根据兰纳-琼斯位能提出计算Wilson方程中同类分子间能量参数gii的一个简便方法,用于单参数Wilson方程可成功地预测二元体系气液平衡,预测精度与已有方法相当,且仅需要纯物质的Tc,Pc,Zc数据。     

Reactant induced restructuring and corrosion of germanium-palladium catalysts during hydrogenation reactions

An anomalous rate enhancement with increasing conversion has been observed during the liquid phase hydrogenation of nitrobenzene and crotonaldehyde over Ge/Pd/C catalysts at ambient temperature and atmospheric pressure. Inductive coupled plasma atomic emission spectroscopy and electrochemical measurement of the oxidation state of catalysts during reaction revealed that the bimetallic particles were partially oxidized by the reactants, which resulted in Ge-dissolution and increased exposure of Pd on the surface. It is proposed that the surface and bulk composition of Ge/Pd catalysts are a function of their oxidation state. This behaviour is due to the unusually high mobility of Ge in the Pd lattice and to the good solubility of GeO₂ in polar solvents. The influence of hydrogen transport on the corrosion process and the stability of other X/Pd type bimetallic catalysts during liquid phase hydrogenation are also discussed.     

脱氯工序pH值和ORP的影响因素

介绍了离子膜烧碱装置中空气吹除脱氯和真空脱氯工艺。分析了正常脱氯操作条件下影响其pH值和氧化还原地位（ORP）的因素，提出了控制措施。     

甲基偶氮四唑热稳定性和热分解机理的量子化学研究

采用量子化学方法全优化计算了1—甲基—5—偶氮四唑(1—MAT)和2—甲基—5—偶氮四唑(2—MAT)热分解反应位能曲线，探讨了热稳定性和分解机理。热分解活化能计算值分别为245．9，183．2k／mo1，静态分子结构和动态分解性质都显示出1—MAT比2—MAT有更好的热稳定性。裂解优先以开环方式发生。     

Influence of the composition of the binder and the carbonation on the zeta potential values of hardened cementitious materials

Electroosmotic experiments have been carried out on eight different mixes of hardened cementitious matrixes including concrete, mortar and pastes, different types of binders, carbonated and non-carbonated specimens and different test conditions. From these trials, the zeta potential values have been determined and the optimum experimental parameters and devices have been established. In addition, the influence of the composition of the binder on the zeta potential has been quantified indicating that higher amounts of Al₂O₃ in the binder lead to higher positive values of zeta potential, while the SiO₂ acts just on the opposite side. This has been explained in terms of the different i.e.p. (isoelectric point) for both oxides. Concerning the influence of carbonation, it increases the absolute value of the zeta potential toward more negative values; this behaviour has been attributed to the influence of the specifically adsorbed Ca²⁺ in the negative sites of the surface in the non-carbonated samples.     

水电站进水塔动水压力研究和探讨

基于理想流体,将进水塔简化成水中悬臂梁体系,推导了其受迫振动时的动力响应方程,给出了进水塔内外表面动水压力的解析表达式。与有限元法、水工抗震规范公式计算结果进行了对比,分析验证了该方法在进水塔结构上的适用性及准确性。结果表明:动水压力表达式与结构振型密切相关。该方法的动水压力曲线趋势与有限元方法相似,均在水面以下某深度处迅速变大及达到最大值后曲线值减小弯回,两者最终在塔体底部收于相近的值;最大值大于有限元法,其最大值处曲线折回明显,幅度较大。弹性模量和进水塔高度对动水压力的曲线形态和数值有重要影响。同时,输入激励荷载的频率对动水压力影响巨大,尤其频率与进水塔某阶频率相近时会导致动水压力的异常增大。该方法对分析进水塔动水压力具有参考价值。     

Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds

We present a simple and fast algorithm to test the thermodynamic stability and determine the necessary chemical environment for the production of a multiternary material, relative to competing phases and compounds formed from the constituent elements. If the material is found to be stable, the region of stability, in terms of the constituent elemental chemical potentials, is determined from the intersection points of hypersurfaces in an (n−1)$(n-1)$-dimensional chemical potential space, where n$n$ is the number of atomic species in the material. The input required is the free energy of formation of the material itself, and that of all competing phases. Output consists of the result of the test of stability, the intersection points in the chemical potential space and the competing phase to which they relate, and, for two- and three-dimensional spaces, a file which may be used for visualization of the stability region. We specify the use of the program by applying it both to a ternary system and to a quaternary system. The algorithm automates essential analysis of the thermodynamic stability of a material. This analysis consists of a process which is lengthy for ternary materials, and becomes much more complicated when studying materials of four or more constituent elements, which have become of increased interest in recent years for technological applications such as energy harvesting and optoelectronics. The algorithm will therefore be of great benefit to the theoretical and computational study of such materials.     

Mn对含炭耐火材料抗渣侵蚀性的影响

以烧结板状刚玉、锆莫来石、天然鳞片状石墨为主原料 ,酚醛树脂为结合剂 ,Al、Si、B4C、Mn粉为添加剂 ,经 1 4 50℃埋炭烧成后 ,制成铝炭和铝锆炭系列试样 ,并对各试样的抗渣侵蚀性能进行了对比研究。结果表明 :在铝锆炭材料中 ,当Mn与Al、Si复合加入且Mn与C的质量比为 1∶4时 ,试样的抗侵蚀性和渗透性均较好 ;在铝炭材料中 ,当Mn与Al、Si、B4C复合加入且Mn与C的质量比为 1∶4时 ,试样的抗渗透性较好     

电化学界面处离子分布、静电势和ξ势的研究

Density functional theory is applied to predicting the structures and electrostatic potentials of planar electrochemical surfaces within the framework of the restricted primitive model where small ions are represented by charged hard spheres of equal diameter and the solvent is assumed to be a continuous dielectric medium. The hard-sphere contribution to the excess Helmholtz energy functional is evaluated using the modified fundamentalmeasure theory and the electrostatic contribution is obtained from the quadratic functional Taylor expansion using the second-order direct correlation function from the mean-spherical approximation. Numerical results for the ionic density profiles and the mean electrostatic potentials near a planar surface of various charge densities are in excellent agreement with molecular simulations. In contrast to the modified Gouy-Chapman theory, the present density functional theory correctly predicts the second layer formation and charge inversion of charged surfaces as observed in simulations and in experiments. The theory has also been tested with the zeta potentials of positively charged polystyrene particles in aqueous solutions of KBr. Good agreement is achieved between the calculated and experimental results.     

电沉积锌钴磷合金时阴极行为的研究

用动电位扫描法研究了在氯化物镀液中电沉积Ｚｎ－Ｃｏ－Ｐ合金时的阴极行为。认为在镀液中加入配体柠檬酸钠可以提高阴极极化。加入次磷酸钠有利于合金镀层的形成。