POROSITY CALCULATION OFMIXTURES OF FIBROUS PARTICLES

The initial forming of fiber blend to high green density, i.e. the packing of fibrous particles, is important to the reinforcement of composite materials. It is very useful to develop a general predictive method for the optimum selection of particle mixtures for the property control of ceramic or composite products. This paper presents such a mathematical model developed on the basis of the similarity analysis between the spherical and non-spherical particle packings and assesses its applicability to the packing of fibrous particles with discrete and/or continuous length distributions. The results indicate that the model can predict this packing system well and hence provide an effective way to solve various packing problems in the composite materials processing.     

Theoretical study of cyclization of 2′-hydroxychalcone

The isomerization mechanism of 2′(OH)chalcone (1) in flavanone (2) was studied. The calculations were performed with the semiempirical method AM1, using totally optimized molecular geometries. A 6-step mechanism including several equilibrium states was proposed. It was concluded that: (a) At the conformational equilibrium of 1 there could be 43.9% of s-cis conformer; (b) The acid dissociation of 1 trans-s-trans is considerable; (c) The E_E, ΔH_f and net charges show that the rotation of ring A of 1 and the formation of ring C of 2 occurs without greater impairments; (d) Although the keto structure is the most stable one, the enolate of 2 is present in the reaction medium; (e) The conversion of enol of 2 in the keto form would be the limiting step of the analyzed isomerization rate.     

200MW非再热双抽供热机组变工况计算及工况图的绘制

工况图在热电厂的设计和运行中具有广泛的用途。本文根据引进型双抽非再热200MW供热机组的技术特点，通过编程在纯凝汽工况、单抽工业抽汽工况、单抽采暖抽汽工况和双抽供热等典型变工况计算的基础上，完成了当新蒸汽负荷、工业抽汽负荷和采暖抽汽负荷发生改变时的变工况计算，并绘制了该机组的运行工况图．     

Halogen Bonding： An AIM Analysis of the Weak Interactions

A series of complexes formed between halogen-containing molecules and ammonia have been investigated by means of the atoms in molecules （AIM） approach to gain a deeper insight into halogen bonding. The existence of the halogen bond critical points （XBCP） and the values of the electron density （Pb） and Laplacian of electron density （V2pb） at the XBCP reveal the closed-shell interactions in these complexes. Integrated atomic properties such as charge, energy, polarization moment, volume of the halogen bond donor atoms, and the corresponding changes （△） upon complexation have been calculated. The present calculations have demonstrated that the halogen bond represents different AIM properties as compared to the well-documented hydrogen bond. Both the electron density and the Laplacian of electron density at the XBCP have been shown to correlate well with the interaction energy, which indicates that the topological parameters at the XBCP can be treated as a good measure of the halogen bond strength In addition, an excellent linear relationship between the interatomic distance d（X…N） and the logarithm of Pb has been established.     

气相色谱仪的技术指标测算方法

通过对气相色谱各项技术指标及意义的介绍，使应用者娴熟地掌握气相色谱的各项技术指标和测算方法，正确的表达分析检测结果。     

Ab initio study of sodium intercalation into metal oxides

Using the full-potential linearized augmented plane wave (FP-LAPW) method, we have studied the effect of chemistry on the average intercalation voltage (AIV) caused by the Na ions intercalating into transition metal oxides. The effect of transition metal was systematically studied by varying M=Co, Ni and Mn in NaMO₂ and fixing the α-NaFeO₂ layered structure. The effect of the guest atoms into the host material is discussed in terms of the structural and electronic properties. Comparatively to Li intercalation, a significant electron transfer towards transition metal was found. This observation suggests that the transition metal contribute to the AIV determination and confirms the common assumption that intercalated electron reduces M⁴⁺ to M³⁺.     

卤代对苝醌类光敏剂光敏活性影响的量子化学研究

以一种新型的醌类光敏剂—菌生素 (HMB)为模型化合物 ,利用量子化学从头算HF/ 6 31G和含时密度泛函TD B3LYP/ 6 31G方法计算研究了卤代作用对醌类光敏剂分子性质和光敏活性的影响 .结果发现 ,卤代作用降低了HMB母体的HOMO和LUMO能级 (EHOMO和ELUMO)及其差值△E ,随卤族元素从上到下 ,EHOMO和ELUMO呈增大趋势 ,而△E呈减小趋势 ,使得分子激发光谱有不同程度的红移 ,在增加PQP三重态量子产率的同时降低了分子最低三重激发态的能量 ,两种作用相互抵消 ,使得卤代物的 1O2 量子产率与母体相似 ;增加了分子的绝热电子亲合势 ,使分子产生O2 -的能力下降 ;卤原子的引入 ,降低了HMB母体分子内氢键的强度 ,同时使顺式构型的分子内质子传递势垒增大 ,而使反式构型势垒减小 .     

Influence of the H/F replacement on the homoaromaticity of homotropylium ion: a GIAO/DFT theoretical study

The problem of homoaromaticity in mono-, di- and polyfluorinated- homotropylium cations is addressed by the B3LYP/6-311++G** DFT method. The energetic, structural and magnetic criteria are used for this purpose. They convincingly show that the ground state equilibrium species are aromatic, or in other words that the homoaromaticity is preserved by the (poly)fluorination. In contrast, a considerable decrease in the aromatic stabilization is observed in the transition structures (TS). According to the NICS(0) index, they vary form strongly antiaromatic, via weakly and non-aromatic to slightly aromatic transition states. However, the hierarchy of the aromaticity in fluorinated homotropylium ions predicted by NICS(0) is completely unrelated to that obtained by using the energy criterion assuming a kinetic definition of aromaticity. On the other hand the latter is closely related to geometric parameters of the equilibrium and transition structures.     

平台框架部件刚度的简化计算

利用卡氏定理,对惯性平台框架部件的刚度进行简化计算。通过微机编程获得数据,为结构设计初期合理选取结构参数提供参考。     

Software Cold Test Simulation of Coupled Cavity Slow-Wave Structure in Millimeter Wave TWT

In this paper, the software cold-test simulation method to obtain RF dispersion, interaction impedance by MAFIA software is discussed considering effect of the conducting barrel in the millimeter-wave TWT. The dispersion simulation result is obtained more consistent with experiment data than the method that ignoring effect of the conducting barrel. By changing the structure parameter, high frequency characteristic will be affected. The change relationship of high frequency characteristic with structure parameter is obtained. The different calculation methods of the interaction impedance are discussed. These results are received and are consistent with experiment data.