可压稠密气固两相流动过程的模拟计算

基于稠密气体分子运动论和颗粒动理学,建立可压稠密气固两相流动模型。采用梯度模拟来考虑气相可压缩性对气相湍流的影响。模拟计算表明气固两相射流速度沿轴向和径向减小,颗粒浓度下降。气固两相射流具有高的颗粒温度,呈现强烈的气固两相湍流流动特性。     

Dynamics of the periodic type-K competitive Kolmogorov systems

For time-periodic dissipative and irreducible type-K competitive Kolmogorov systems, it is proved that there is a canonically defined countable family F of unordered, disjoint invariant sets with the property that, for every persistent trajectory whose ω-limit set is not a cycle, there exists a unique trajectory in some element of F such that these two trajectories are asymptotic and the corresponding points in these two trajectories are K-related.     

Spin polarization effect for Tc2 molecule

Density functional method (DFT) (B3p86) of Gaussian98 has been used to optimize the structure of the Tc_2 molecule. The result shows that the ground state for Tc_2 molecule is an 11-multiple state and its electronic configuration is {}^{11}Σ_g^-, which shows the spin polarization effect of Tc_2 molecule of a transition metal element for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher energy states. So, that the ground state for Tc_2 molecule is an 11-multiple state is indicative of the spin polarization effect of Tc_2 molecule of a transition metal element: that is, there exist 10 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Tc_2 molecule is minimized. It can be concluded that the effect of parallel spin of the Tc_2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state {}^{11}Σ_g^- and other states of Tc_2 molecule are derived. Dissociation energy D_e for the ground state of T_{c2} molecule is 2.266eV, equilibrium bond length R_e is 0.2841nm, vibration frequency ω_e is 178.52cm^{-1}. Its force constants f_2, f_3, and f_4 are 0.9200aJ·nm^{-2}, --3.5700aJ·nm^{-3}, 11.2748aJ·nm^{-4} respectively. The other spectroscopic data for the ground state of Tc_2 molecule ω_eχ_e, B_e, α_e are 0.5523cm^{-1}, 0.0426cm^{-1}, 1.6331×10^{-4}cm^{-1} respectively.     

A NEW DESCRIPA NEW DESCRIPTOR OF AMINO ACIDS BASED ON THE THREEDIMENSIONAL VECTOR OF ATOMIC INTERACTION FIELD

QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP (QSAR) IS A VERY IMPORTANT TOPIC FOR MANY SCIENTIFIC FIELDS AND CAN BE TERMED AS QUANTITATIVE SEQUENCE ACTIVITY MODELS(QSAM)[1] WHEN REFERRED TO THE RESEARCH ON RELATION- SHIPS BETWEEN STRUCTURES AND ACTIVITIES OF BIOLOGICAL MOLECULES, SUCH AS PROTEINS, AND NUCLEIC ACIDS. HOW- EVER, IT IS VERY DIFFICULT TO ESTABLISH A QSAM MODEL,…     

苯在Ru-Zn/Ru（0001）合金表面上的吸附——密度泛函研究

为了理解苯在Ru-Zn合金催化剂上的部分加氢催化机理,采用密度泛函方法对苯在Ru-Zn/Ru（0001）面上的吸附进行理论研究。计算结果表明,当苯的碳原子或者共轭双键直接位于表面Zn原子的atop位时,其吸附热较Ru（0001）面上的类似吸附状态下降约60%.Zn原子与苯环C原子之间的排斥作用导致苯环的成键轨道与表面Ru原子的价层轨道之间的空间对称性下降,从而不利于苯与合金表面的键合。当吸附位离开Zn原子时,邻近Zn原子对于苯的吸附基本没有影响。     

信息技术环境下儿童语言发展促进研究

在儿童语言发展特征与人类语言习得理论的基础上,探讨信息技术环境下,利用信息技术促进儿童口语、书面语发展的方法和策略以及要注意的问题。     

浅谈网络环境下高校图书馆信息资源建设

阐述了网络环境下高校图书馆信息资源建设存在的主要问题,探讨了网络环境对信息资源建设的影响,提出了信息资源建设的具体措施。     

试论经验适当性真理观

介绍了经验适当性真理观,分析了存在于其中的问题,提出了协调论真理观。     

浅析公安情报源分布规律

在分析公安情报源概念的基础上,结合公安情报工作的实际,研究了公安情报源的分布规律。     

几何相似体应力-应变分布相同时的载荷关系

为了保证几何相似模型与原件具有完全相同的应力-应变分布,必须对几何相似模型施加与实际构件成对应比例的各种载荷,因此需要寻求几何相似模型在应力-应变分布完全相同时各种外加载荷的比例关系。从相似理论入手,以2端固支的矩形梁下表面边线中点的应力解析表达式为基础进行推导,得出相应的理论载荷关系,并用算例在弹塑性状态下验证了所得关系的正确性。得到的结论是:对于2个几何相似构件,若几何相似系数为kl,则当外加集中载荷的载荷系数为kl、均布线载荷的载荷系数为kl、均布面载荷的载荷系数为1时,2构件的应力-应变分布完全相同。