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71.
An electrostatic bond energy model is formulated to fit the enthalpies of formation and dipole moments of the alkanes and chloroalkanes. In this model, the charge distributions are calculated by an electrostatic approach similar to the "MSE" method, and the enthalpy of formation of a molecule is the sum of the bond energy terms plus the electrostatic energy of the interactions between the charges on all atoms. All parameters of this model are obtained by parameterization. The calculated dipole moments for 13 chloroalkanes and enthalpies of formation for 19 alkanes and non-geminal chloroalkanes agree with the determined values very well. To calculate the enthalpies of formation of geminal chloroalkanes, a correction mainly attributed to the van der Waals interactions in the geminal substituted group, about 24 kJ/mol per pair of geminal chlorine atoms, is introduced. 相似文献
72.
根据在自由基引发剂存在下,8,9-苯并-2-亚甲基-1,4,6-三氧螺(4,4)壬烷(Ⅰ)可能存在的竞争反应,推导了动力学方程式。用红外光谱法测定了单体的消失速率和苯酞的生成速率。实验结果与推导动力学方程式相符。进一步证明了单体(Ⅰ)的增长反应由加成聚合和开环—异构化—加成这两个反应组成。这两个反应对总速率的相对贡献与单体浓度有关。得到了共聚物的结构。 相似文献
73.
Neutron diffraction studies of hydrogen positions in small molecules of biological interest at Trombay have provided valuable
information that has been used in protein and enzyme structure model-building and in developing hydrogen bond potential functions.
The new R-5 reactor is expected to provide higher neutron fluxes and also make possible smallangle neutron scattering studies
of large biomolecules and bio-aggregates. In the last few years infrastructure facilities have also been established for macromolecular
x-ray crystallography research. Meanwhile, the refinement of carbonic hydrases’ and lysozyme structures have been carried
out and interesting results obtained on protein dynamics and structure-function relationships. Some interesting presynaptic
toxin phospholipases have also been taken up for study. 相似文献
74.
Quasi-isothermal-isobaric analysis was applied as a main method for investigation of thermal decomposition of borates. The
structural mechanism of the dehydration and dehydroxylation of selected borates is considered. It has been found that they
consist of two independent stages: formation of gaseous water molecules localized into the structural framework and their
release. The internal pressure of gaseous water molecules is the factor influencing the course of these processes. The strengths
of the chemical bonds of the components and the freedom of their displacement also determine thermal stability of hydrated
borates.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
75.
The homotopic method has been used to analyze the kinetic model of three-stageCO oxidation on two nonuniform surface patches conjugated byCO
2 spillover. Diagrams of steady states depending on the portion of surface patchm
1 at various temperatures and pressure ratiosP(O
2)/P(CO) have been constructed. The ratios of different type patches corresponding to the maximum overall reaction rate have been found. 相似文献
76.
The interfacial tension of aqueous dodecyltrimethylammonium chloride (DTAC) solution/hexane interface has been measured as a function of pressure at concentrations around the critical micelle concentration (CMC). The derivative of the interfacial tension with respect to pressure has been observed to change abruptly at the CMC as in the case of aqueous dodecylammonium chloride (DAC) solution-hexane system studied already. The volume changes associated with the adsorption of DTAC from its monomeric and micellar states have been calculated. The results have indicated that the micelle formation of surfactant is treated like the appearance of a new macroscopic phase in the system. It has also been concluded that the micelle solubilizing hexane bears resemblance to the adsorbed film in terms of the volume. The difference in the pressure dependence of the volume of micelle formation
MW between DTAC and DAC has been attributed to a larger polar group of DTAC. The fact that the value of
MW is larger than that estimated from the conductivity data has been explained by the solubilization of hexane into the micelle. 相似文献
77.
Using a mass spectrometric sampling method, we have observed the decomposition of CH4 in an rf plasma usedfor diamond deposition. The gas samples were extracted through an orifice located downstream of the plasma zone and analyzed online. For the experiments a dilute mixture of H2 and CH4 containing 0.1–3% CH4 has been used. CH4 is converted to C2H2 and C2H4 quantitatively. Small amounts of heavier hydrocarbons are formed. A comparison of the experimental results with a recent kinetic model treating a purely thermal environment is made and the differences between our experiment and the model are explained. The role of acetylene as a species formed in an atmosphere rich in atomic hydrogen is proposed. The electron impact dissociation process is suggested as the rare-determining step in the plasma-chemical decomposition of methane. 相似文献
78.
Summary A possibility of obtaining insoluble gels with the help of freezing-thawing procedures was demonstrated on an example of aqueous solutions of a thiol-containing poly(acryl amide) derivative. The gel formation was proved to occur as a result of oxidation of free SH groups of polymer chains by water-dissolved air oxygen. 相似文献
79.
T. Kowalska 《Chromatographia》1991,31(3-4):119-122
Summary Intermolecular interactions between the solute and the moieties constituting the mobile phase significantly contribute to the overall retention pattern of a given solute in a given chromatographic system. In this paper retention of solute is discussed in the case of the B+AB1+AB2 type mobile phase, which, in a quasithermodynamic way, can be divided into seven individual moieties. One evaluates the influence of each moiety on solute retention, and refers these regularities to the polarity of the solutes. 相似文献
80.
从光干涉方式,瞳窗关系和光源带宽等基本关系出发,利用空间不变系统理论解析了相移显微干涉检测系统中衍射效应的影响。为了减小横向分辨率对纵向分辨率的影响,利用相关信息提取或数字滤波的方法,获得了纳米分辨率的三维形貌。 相似文献