密度矩阵旋转法 - 绕过波函数直接求密度矩阵

本文首次提出了一种直接求闭壳层体系密度矩阵的方法 - 密度矩阵旋转法(PMatrix Botanon method). PMR法的特点是不必象自洽场法(SCF)那样解HFR方程,也不必象分子轨道酉变换法(UTMO)那样考虑分子轨道系数,而是绕过波函数直接求体系的密度矩阵,进而从密度矩阵求出体系的所有性质,PMR法能够保证求解过程收敛,克服了传统的HFR-SCF法不能保证收敛的根本缺点.此外,PMR法的计算比SCF法和UTMO法更简便.在CNDO/2近似下,比较了PMR,UTMO和SCF三种方法的计算结果,表明PMR法较优越。     

Applications of expanded polystyrene (EPS) beads and polyamide-66 in civil engineering,Part One: Lightweight polymeric concrete

EPS concrete is a lightweight material. In this study different sizes of expanded polystyrene (EPS) beads and polyamide-66 yarns were utilized to make a new lightweight concrete. Parts of the results were obtained from our earlier study reported as a novel lightweight concrete essentially having EPS and polyamide-66 yarns. The research showed that largest EPS beads disintegrate along the contact zone and can decrease the adhesion strength. The use of polyamide-66 yarns had a significant influence in crack reduction.     

Topological and geometric property of matrix algebra

Let B（R^n） be the set of all n x n real matrices, Sr the set of all matrices with rank r, 0 ≤ r ≤ n, and Sr^# the number of arcwise connected components of Sr. It is well-known that Sn =GL（R^n） is a Lie group and also a smooth hypersurface in B（R^n） with the dimension n × n.     

Interfacial structure and mechanical properties of MgLi matrix composites

The study on interfacial structure and tensile properties of MgLi matrix composites. The results showed that there was a clear interface between the MgLi matrix and SiC whiskers. Calculation of thermodynamics confirmed that the clear interface between the matrix and SiC whiskers may contribute to the low reactionary potential or the low reactionary dynamics. However, some SiC whiskers were attacked. As a result, SiC whiskers connected with matrix in {111} and formed 70.5° or 109.5° stages on the whiskers surface in {111} face. The reason was the lower interfacial energy of {111} face. Tensile test confirmed that the SiC_w /MgLiAl composites showed higher tensile strength and higher modulus compared with MgLi matrix. Moreover, the specific strength and specific modulus were also increased obviously.     

Surface and interfacial morphologies of PAN-CVI carbon–carbon composite

Scanning electron microscopy (SEM), polarized light microscopy (PLM), and transmission electron microscopy (TEM) techniques have been used to characterize the normal surface and flank surface microstructure of a polyacrylonitrile (PAN)-based carbon fiber reinforced chemical vapor infiltrated (CVI) matrix carbon–carbon composite. Optical and SEM results indicate that the CVI deposit consists of two structures: an isotropic phase is present in the fiber bundle-bundle junctions and a second highly oriented lamellar structure is present in the intrabundle matrix. TEM shows that matrix platelets are highly parallel to the fiber axis and the crystallites of the matrix near the fiber surface exhibit better alignment than those farther away from fibers.     

Modelling of the transverse strength of fibre reinforced epoxy composite at low and high temperature

Process-induced thermal residual stresses and matrix failure of unidirectional carbon fibre reinforced composites (CFRP) have been investigated by finite element analysis (FEA). We used a partial discrete FEA model based on a unidirectional composite consisting of a microscopic area of fibres and matrix surrounded by a homogenised composite area. The FEA provided information about the stress state in the matrix and the fibre–matrix interface. The transverse strength of the composite was calculated regarding matrix failure and fibre matrix debonding. The influence of the temperature on the Young's modulus, the non-linear stress–strain behaviour and the strength of the matrix were investigated in detail. Following this approach it was possible to incorporate the resulting microresidual stresses on the transverse strength of the composite. Tensile tests of the neat resin and of the composite were performed in the temperature range of ?40°C to 60°C. The results of the FEA modelling are in good agreement with the experimental results of the transverse tests.     

Microdeformation behaviour of Al–SiC metal matrix composites

The satisfactory performance of metal matrix composites depends critically on their integrity, the heart of which is the quality of the matrix-reinforcement interface. The nature of the interface depends in turn on the processing of the MMC component. At the micro-level, the development of local concentration gradients around the reinforcement can be very different according to the nominal conditions. These concentration gradients are due to the metal matrix attempting to deform during processing. This plays a crucial role in the micro-structural events of segregation and precipitation at the matrix-reinforcement interface. Equilibrium segregation occurs as a result of impurity atoms relaxing in disordered sites found at interfaces, such as grain boundaries, whereas non-equilibrium segregation arises because of imbalances in point defect concentrations set up around interfaces during non-equilibrium heat treatment processing. The amount and width of segregation depend very much on (a) the heat treatment temperature and the cooling rate, (b) the concentration of solute atoms and (c) the binding energy between solute atoms and vacancies. An aluminium–silicon–magnesium alloy matrix reinforced with varying amounts of silicon carbide particles was used in this study. A method of calculation has been applied to predict the interfacial fracture strength of aluminium, in the presence of magnesium segregation at metal matrix interface. Preliminary results show that the model succeeds in predicting the trends in relation to segregation and intergranular fracture strength behaviour in these materials. Microhardness profiles of reinforced and un-reinforced aluminium alloys are reported. The presence of precipitates at alloy-reinforcement interface identified by Nano-SEM.     

关于聚乙烯分子链均方回转半径的进一步讨论

本文考虑到氢原子的影响, 用矩阵代数的方法重新推导了聚乙烯分子链的均方回转半径。在我们得到的公式中若忽略氢原子的质量时, 就简化到Flory的公式。具体数值计算得到聚乙烯分子链均方回转半径对分子量的依赖关系是:〈S^2〉^1^/^2=0.44M^1^/^2比较θ-溶剂的实验数据: ⅹ〈S^2〉^1^/^2~w=0.45±0.08M^1^/^2~w是符合得很好的。     

镉离子选择电极交流阻抗谱研究:载流子传输活化能和响应机制

研究了用相敏检测技术对以硫化镉/硫化银混晶压片膜为敏感膜的镉离子选择电极在不同温度下交流阻抗谱的测试. 提出了镉离子选择电极的等效电路及相应的电化学参数. 报导了由拟合后的阻抗谱求算不同温度下的膜本体阻抗, 并由此推断电极敏感膜片中载流子传输活化能. 比较了不同组成膜片的传输活化能的差异. 参照了固体电解质理论, 结合X衍射图谱的解析, 对其响应机理进行探讨.     

Particle surface treatment for nanocomposites containing ceramic particles

Polymer matrix composites containing dispersed ceramic nanoparticles were formed by UV activated photopolymerization from the reactive liquid monomer hexanediol-diacrylate (HDODA). The polymer forming reaction proceeds by a free-radical mechanism. In forming polymer composites that contain nanoparticles, dispersing the particles as discrete entities is critical for developing optimum properties. In the as-received condition, ceramic particles are aggregated. They must be dispersed in the monomer but if the particles are not surface treated and stabilized, they rapidly settle out of the suspension. Surface modification of the ceramic allows the particles to be suspended in the organic monomer and stabilizes the dispersion so that the particles will not reagglomerate. In this study silanes were employed as surface modifiers to disperse two nano-particulate ceramics in the HDODA monomer. The ceramic particles used are silicon carbide (SiC) and barium titanate (BaTiO₃). The shapes and sizes of the ceramic particles were established using transmission electron microscopy (TEM). A method for dispersing nanoparticles was developed in which silane-treated particles were stabilized so that they did not settle out of the liquid monomer. An analytical method based on atomic force microscopy (AFM) was used to characterize the particle distribution in the cured composites. Focusing on work with SiC nanoparticles in HDODA as a model system, the process for silane application was advanced so that it successfully yielded composites having no aggregates with particle sizes closely matching those of the neat ceramic particles.