Web2.0技术在高职院校图书馆的应用——基于武汉商业服务学院图书馆的调查分析

采用读者问卷调查的方法,对读者关于Web2.0在图书馆中应用的需求进行调研,对调查问卷的结果进行研究和分析,提出了一系列Web2.0技术在高职学院图书馆应用的方案。     

大起伏角度下V形管道段塞流流型特性

利用室内实验装置,对大起伏角度条件下V型管道气液流型特性进行实验研究。实验中观测到7种流型,得到了不同流型的持液率波动信号,以实验数据为基础,对改进的Taitel-Dukler判别法、B?e准则、修正B?e准则的流型判别效果进行了验证。实验结果表明：严重段塞流I、II、III周期性明显,具有较大的功率谱密度（PSD）峰值,其峰值由大到小排列依次为I> II> III;环状流PSD幅值最小;V型管道前后倾角变化对严重段塞流范围影响较为明显,当V型管道下倾管倾角或者上倾管倾角增大时,管道底部下凹区域积液量增多,严重段塞流 I区域增大,环状流生成区域减小;改进的Taitel-Dukler流型判别准则计算结果与不同倾角下的实验数据基本吻合,实验观察气团流区域小于准则计算结果,准则计算环状流区域大于实验观测结果;修正B?e准则对于严重段塞流I、II流型判别效果要优于B?e准则;本实验拟合大起伏角度条件下B?e准则的修正系数为3。     

Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid

The lowest energy structures of peroxynitric acid have been studied with B3LYP/6-311+ G(2d,2p) method. The potential energy surfaces (PES) along the O-N and O-Obonds have been scanned at CCSD(T)/aug-cc-pVDZ level, respectively. The calculated results show that on the O-N PES, the O3-N4 bond length of the loose transition state is 2.82 ? and the corresponding energy barrier is 25.6 kcal/mol, while on the O-O PES, the loose transition state with of O2-O3 bond length of 2.35 ? has the energy barrier of 37.4 kcal/mol. Thus the primary reaction path for peroxynitric acid is the dissociation into HO₂ and NO₂.     

Effects of C5-substituent group on the hydrogen peroxide-mediated tautomerisation of protonated cytosine: a theoretical perspective

The direct tautomerism (path A) and H₂O₂ as a catalyst (path B) have been studied in conversion of Cyt2t⁺ into CytN3⁺ isomer. The protonated 5-carboxycytosine (5-caCyt) is represented and has been further explored in the presence of H₂O₂ (path C). In going from a four-membered-ring transition state in the case of the direct tautomerism to the six-membered ring for H₂O₂, the H₂O₂ significantly contributes to decreasing the free energy barrier of tautomerisation. Although the carboxylic substituent of 5-carboxycytosine has certain affected on the electron distribution of the pyrimidine ring, the six-membered-ring transition state has not changed. This result illustrates that the C5-carboxylation has no significant effect on the H₂O₂-mediated isomerisation of Cyt2t⁺ to CytN3⁺ isomer. Meanwhile, these paths A–C have been further explored in the presence of two water molecules. Use of implicit solvent models (PCM) does not significantly alter the energetics of water-mediated paths A–C compared to those in gas phase. Furthermore, the rate constant with Wigner tunnelling correction of path A is obviously smaller than those of paths B and C. Finally, the lifetime τ_99.9% of paths B and C is 10^?5 s, which is implemented by the mechanism of the concerted synchronous double proton transfer.     

B、N掺杂对钠在石墨烯上吸附性能的影响

采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯及缺陷石墨烯对Na原子的吸附行为。主要研究了三种石墨烯：本征石墨烯、B掺杂的石墨烯和N掺杂的石墨烯。结果表明,与本征石墨烯相比,B掺杂的石墨烯和N掺杂的石墨烯在吸附能、电荷密度、态密度和储钠量方面表现出很大的差异。B掺杂的石墨烯对Na原子的吸附能是-1.93 eV,约为本征石墨烯对Na原子吸附能的2.7倍;与本征石墨烯相比,N掺杂的石墨烯对Na原子的吸附能明显增大。态密度计算结果表明,Na原子与B掺杂的石墨烯中的B原子发生轨道杂化,而本征石墨烯和N掺杂的石墨烯中不存在轨道杂化现象。B掺杂的石墨烯对Na原子的吸附量是3个,与本征石墨烯相比显著提高。因此,B掺杂的石墨烯有望成为一种新型的储钠材料。     

钠在空位石墨烯上吸附性能的研究

采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯和空位石墨烯吸附钠原子的电荷密度、吸附能、态密度和储存量.结果表明,在两种石墨烯中,钠原子的最佳吸附位置都为H位.空位石墨烯对钠原子的吸附能是-2. 46 eV,约为本征石墨烯对钠原子吸附能的3. 4倍;钠原子与空位石墨烯中的碳原子发生轨道杂化,而与本征石墨烯没发生轨道杂化现象.存在一个空位的石墨烯能够吸附5个钠原子,与本征石墨烯相比显著提高.因此,空位石墨烯有望成为一种潜在的储钠材料.     

直叶片离心喷雾气液反应器分离性能

为了解决目前单重态氧发生器存在的气体处理量小、气液反应面积小和气液分离不彻底的问题,设计了一种雾化技术与离心技术相结合的两级排液式直叶片离心喷雾气液反应器.首先采用CFD方法,对该反应器建立了计算模型,研究了反应器中连续相流场、离散相颗粒的运动特性,系统分析了粒径及转速对反应器分离性能的影响,获得了分离特性曲线.然后通过实验研究,分析了反应器在真实工况下的分离性能.综合研究表明,CFD模拟结果与实验结果比较吻合,CFD模型可用于该实验研究.反应器在5 mol/s的气体流量下对于粒径大于90μm的液滴在3 000 r/min转速下分离效率100%,为单重态氧发生器的发展提供了参考.     

First principles investigation of protactinium-based oxide-perovskites for flexible opto electronic devices

The structural,elastic,mechanical,electronic,and optical properties of KPaO_3 and RbPaO_3 compounds are investigated from first-principles calculations by using the WIEN2 k code in the frame of local density approximation(LDA) and generalized gradient approximation(GGA).The calculated ground state quantities,such as lattice constant(α_0),ground state energy(E),bulk modulus(S),and their pressure derivative(B_p) are in reasonable agreement with the present analytical and previous theoretical results and available experimental data.Based on several elastic and mechanical parameters,the structural stability,hardness,stiffness and the brittle and ductile behaviors are discussed,which reveal that protactiniumbased oxide series of perovskites is mechanically stable and possesses weak resistance to shear deformation compared with resistance to unidirectional compression while flexible and covalent behaviors are dominated in them.The analysis of band profile through Trans-Blaha modified Becke-Johnson(TB-mBJ) potential highlights the underestimation of bandgap with traditional density functional theory(DFT) approximation.Specific contribution of electronic states is investigated by means of total and partial density of states and it can be evaluated that both compounds are(Γ-Γ) direct bandgap semiconductors.All fundamental optical properties are analyzed while attention is paid to absorption and reflection spectra to explore extensive absorptions and reflections of these compounds in high frequency regions.The present method represents an influential approach to calculating the whole set of elastic,mechanical,and opto-electronic parameters,which would conduce to the understanding of various physical phenomena and empower the device engineers to implement these materials in flexible opto-electronic applications.     

Synthesis,crystal structure and electrical properties of (C5H13NCl)2 SnCl6

In this work, a novel compound Bis(2-chloropropyl-N,N-dimethyl-1-ammonium) hexachloridostannate(IV) was synthesized and characterized by; single X-ray diffraction, Hirshfeld surface analysis, differential scanning calorimetric and dielectric measurement. The crystal structure refinement at room temperature reveled that this later belongs to the monoclinic compound with P2₁/n space group with the following unit cell parameters a = 7.2894(7) Å, b = 12.9351(12) Å, c = 12.2302(13) Å and β = 93.423 (6) °. The structure consists of isolated (SnCl₆)^2? octahedral anions connected together into layers via hydrogen bonds N–H….Cl between the chlorine atoms of the anions and the hydrogen atoms of the NH groups of the [C₅H₁₃NCl]⁺ cations. Hirschfeld surface analysis has been performed to gain insight into the behavior of these interactions. The differential scanning calorimetry spectrum discloses phase transitions at 367 and 376.7 K. The electrical properties of this compound have been measured in the temperature range 300–420 K and the frequency range 209 Hz–5 MHz. The Cole–Cole (Z′ versus Z″) plots are well fitted to an equivalent circuit model. The transition phase observed in the calorimetric study is confirmed by the change as function of temperature of electrical parameter such as the conductivity of grain (σ_g) and the σ_dc.     

B、N掺杂对钠在石墨烯上吸附性能的影响

采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯及缺陷石墨烯对Na原子的吸附行为.主要研究了三种石墨烯:本征石墨烯、B掺杂的石墨烯和N掺杂的石墨烯.结果表明,与本征石墨烯相比,B掺杂的石墨烯和N掺杂的石墨烯在吸附能、电荷密度、态密度和储钠量方面表现出很大的差异.B掺杂的石墨烯对Na原子的吸附能是-1.93 e V,约为本征石墨烯对Na原子吸附能的2.7倍;与本征石墨烯相比,N掺杂的石墨烯对Na原子的吸附能明显增大.态密度计算结果表明,Na原子与B掺杂的石墨烯中的B原子发生轨道杂化,而本征石墨烯和N掺杂的石墨烯中不存在轨道杂化现象.B掺杂的石墨烯对Na原子的吸附量是3个,与本征石墨烯相比显著提高.因此,B掺杂的石墨烯有望成为一种新型的储钠材料.