First‐principles calculations of Mössbauer hyperfine parameters for solids and large molecules

Electronic structure calculations based on density functional theory were performed for solids and large molecules. The solids were represented by clusters of 60–100 atoms embedded in the potential of the external crystal. Magnetic moments and Mössbauer hyperfine parameters were derived.     

在白噪声分析中的广义维里拉普拉斯

一类广义维里拉普拉斯，把在白噪声分析构架中通常定义的维里拉普拉斯作为特殊情形而包含。     

单件小批生产系统下模糊优化的动态随机投入产出模型

本文针对单件小批量生产系统 ,建立了模糊优化的动态随机投入产出模型 ,同时给出了该模型的递推解法 ,并用此模型对某单件小批企业在生产计划期的商品量进行了规划     

热辐射驱动烧蚀平面金靶的数值定标定律

利用一维辐射流体力学编码数值研究了辐射烧蚀波在平面金靶中的传播情况,并在常温边界条件下得到了辐射流、烧蚀压、质量烧蚀率和特征等离子体密度的定标定律。     

草酰胺分子构型、稳定性、IR光谱及分子轨道的密度泛函与从头算研究

运用多种密度泛函理论 (DFT)和从头算 (abinitio)方法研究了草酰胺顺、反异构体的分子几何构型 ,结果表明Beck88交换函数与LYP非局域相关函数形成杂化的DFT方法B3LYP与MP2方法计算结果比较吻合。在此基础上选择B3LYP方法对草酰胺分子电子结构、红外光谱和前线分子轨道组成进行了系统研究 ;与实验事实对比分析了气态草酰胺分子中配位原子的反应活性     

The Drazin inverses of products and differences of orthogonal projections

In this note, the Drazin inverses of products and differences of orthogonal projections on a Hilbert space are established.     

热等离子体裂解天然气制备C2烃

采用氮气热等离子体来裂解天然气制备乙炔乙烯,着重研究了天然气转化率和乙炔、乙烯收率随氮气流量和天然气流量的变化.结果表明,天然气流量与氮气流量之比为11时,可得到较好的结果.当等离子体功率为15kW、天然气流量为3Nm3*h-1、氮气流量为3Nm3*h-1时得到最好的结果.这时天然气转化率为57%,乙炔、乙烯的收率分别为34%和9%;乙炔在反应气中的体积浓度为7.5%,与部分氧化法相似;扣除不参加反应的氮气,乙炔在气相产品中的体积浓度为13.2%,与热力学平衡计算结果基本符合.     

Characterization of ceramic PVD thin films on AZ31 magnesium alloys

Ceramic thin films have been widely used to protect the metal substrate as coatings in the past years. In order to improve the poor corrosion resistance of AZ31 magnesium alloy, the study in this paper used the electron beam evaporation method to prepare ceramic PVD films on its surface with TiO₂ and Al₂O₃ as donors, respectively. Atomic force microscopy (AFM), scanning electron microscope (SEM), energy dispersive X-ray spectrometer (EDS), Auger electron spectroscopy (AES) and X-ray diffraction (XRD) were used to investigate the surface morphology, composition and microstructure of the thin films. Both films deposited on AZ31 took on compact top surface morphologies and grew as amorphous structures on substrate. AES test not only showed that films compositions deviated the standard stoichiometric ratios, but also found that element Mg diffused into films and existed as magnesium oxide in the TiO_x film as well as the AlO_x film. In the electrochemical corrosion test, the AlO_x coating on AZ31 exhibited the largest electrochemical impedance in a 3.5% NaCl solution. But it did not show better corrosion resistance than others for the poorer adhesion. Even if its thickness was small, the TiO_x coating on AZ31 exhibited the best corrosion resistance in this study. According to the observation and analysis, the damage of these films on AZ31 in aggressive solutions was mainly due to the existence of pores, microcracks, vacancies and poor adhesion between coating and substrate.     

On a micro‐macro model for polymeric fluids near equilibrium

In this paper, we study a micro‐macro model for polymeric fluid. The system involves coupling between the macroscopic momentum equation and a microscopic evolution equation describing the combined effects of the microscopic potential and thermofluctuation. We employ an energetic variation procedure to explore the relation between the macroscopic transport of the particles and the induced elastic stress due to the microscopic structure. For the initial data not far from the equilibrium, we prove the global existence and uniqueness of classical solutions to the system. © 2006 Wiley Periodicals, Inc.