F(p,q,s)空间的嵌入关系

为得到一类广泛的解析函数空间F(p,q,s)之间的嵌入关系,将每个空间F(p,q,s)对应为三维空间R(F)中一点(p,q,s),从而将空间之间的嵌入关系转化为三维空间中直线的单调性进行了研究,完善了已有的结果.     

Quantum topology phase diagrams for molecules,clusters, and solids

The need to make more quantitative use of the total electronic charge density distribution is demonstrated in this short perspective. This is framed in the perspective of the ground breaking early work of Bader and coworkers, along with mathematicians who captured the essential nature of a molecule in a suitably compact form in real space. We see that this simple form is the Poincaré–Hopf relation for molecules and clusters and the Euler–Hopf relation in solids. Thom's theory of elementary catastrophes combined with the Poincaré–Hopf relation provides the inspiration for the new quantum topology. An alternative use of the Poincaré–Hopf relation, molecular recognition, is discussed. Quantum topology is then used to create a topology phase diagram for both molecules and solids. The author adds their perspectives of the huge potential of the quantum topology approach by demonstrating the ease with which new theoretical ideas can be generated. © 2013 Wiley Periodicals, Inc.     

Circumventing the OCl versus OOH scaling relation in the chlorine evolution reaction: Beyond dimensionally stable anodes

The development of selective electrocatalysts for the chlorine evolution reaction (CER) is majorly restrained by a scaling relation between the OCl and OOH adsorbates, rendering that active CER catalysts are also reasonably active in the competing oxygen evolution reaction (OER). While theory predicts that the OCl versus OOH scaling relation can be circumvented as soon as the elementary reaction steps in the CER comprise the Cl rather than the OCl adsorbate, it was demonstrated recently that PtN₄ sites embedded in a carbon nanotube follow this theoretical prediction. Advanced experimental analyses illustrate that the PtN₄ sites also reveal a different reaction kinetics compared to the industrial benchmark of dimensionally stable anodes (DSA). A reverse Volmer–Heyrovsky mechanism was identified, in which the rate-determining Volmer step for small overpotentials is followed by the kinetically limiting Heyrovsky step for larger overpotentials. Since the PtN₄ sites excel DSA in terms of activity and chlorine selectivity, we suggest the Cl intermediate as well as the reverse Volmer–Heyrovsky mechanism as the design criteria for the development of next-generation electrode materials beyond DSA.     

Stability of Rotation Relations of Three Unitaries with the Flip Action in C*-Algebras*

The authors show that if Θ = (θ_jk) is a 3 × 3 totally irrational real skewsymmetric matrix, where θ_jk ∈ [0, 1) for j, k = 1, 2, 3, then for any ε > 0, there exists δ > 0 satisfying the following: For any unital C^*-algebra A with the cancellation property,strict comparison and nonempty tracial state space, any four unitaries u₁, u₂, u₃, w ∈ A such that (1) u_ku_j - e^{2πiθjk ujukk} < δ, wu_jw^-1 = u^-1_j, w² = 1_A for j, k = 1, 2, 3; (2)τ (aw) = 0 and τ ((u_ku_ju_k^*u_j^* )ⁿ ) = e^2πinθjk for all n ∈ N, all a ∈ C^*(u₁, u₂, u₃), j, k = 1, 2, 3 and all tracial states τ on A, where C^*(u₁, u₂, u₃) is the C^*-subalgebra generated by u₁, u₂ and u₃, there exists a 4-tuple of unitaries u₁, u₂, u₃, w in A such that u_ku_j = e^2πinθjk u_ku_j, w u_j w^-1 = u^-1 _j, w² = 1A and k u_j - u_jk < ε, k w - wk < ε for j, k = 1, 2, 3. The above conclusion is also called that the rotation relations of three unitaries with the flip action is stable under the above conditions.     

含不同形状内热源的圆管内纳米流体自然对流及换热数值研究

采用格子玻尔兹曼方法对有三种恒温热源（圆形、三角形、方形）参与的圆管内纳米流体（铜-水）自然对流进行数值研究。主要研究瑞利（Ra）数,纳米颗粒体积分数以及热源几何形状等控制参数对纳米流体的流动与传热的影响。结果发现纳米颗粒体积分数的增加有利于强化传热,且在Ra数较小时,平均努塞尔（Nu）数增加的幅度要优于Ra数较大的情况。在所研究的控制参数范围内,方形热源的平均Nu数最大。根据数值结果给出不同热源表面的平均Nu数、纳米颗粒体积分数、Ra数三者之间的函数关系式,该函数关系可为此类工程的设计提供理论指导。     

Synthesis and comparative study of the heterocyclic rings on liquid crystalline properties of 2,5-aryl-1,3,4-oxa(thia)diazole derivatives containing furan and thiophene units

A series of heterocyclic liquid crystalline compounds containing 1,3,4-oxadiazole/thiadiazole, furan and thiophene units were synthesised and characterised by means of electrospray ionisation-mass spectrometry (ESI-MS), high-resolution mass spectroscopy (HRMS), ¹H nuclear magnetic resonance (NMR) and ¹³C NMR. The thermal behaviours were investigated by differential scanning calorimetry (DSC) and polarised optical microscopy (POM). The effect of the 1,3,4-oxadiazole, 1,3,4-thiadiazole, furan, thiophene and benzene rings on the liquid crystalline properties was discussed briefly in context with the geometrical and electronic factors. The results showed that the tendency to form mesophases follows the sequence: 1,4-disustituted benzene >2,5-disubstituted thiophene >2,5-disustituted furan and 1,3,4-thiadiazole >1,3,4-oxadiazole.     

Complementary relation between quantum entanglement and entropic uncertainty

Quantum entanglement is regarded as one of the core concepts,which is used to describe the nonclassical correlation between subsystems,and entropic uncertainty relation plays a vital role in quantum precision measurement.It is well known that entanglement of formation can be expressed by von Neumann entropy of subsystems for arbitrary pure states.An interesting question is naturally raised:is there any intrinsic correlation between the entropic uncertainty relation and quantum entanglement?Or if the relation can be applied to estimate the entanglement.In this work,we focus on exploring the complementary relation between quantum entanglement and the entropic uncertainty relation.The results show that there exists an inequality relation between both of them for an arbitrary two-qubit system,and specifically the larger uncertainty will induce the weaker entanglement of the probed system,and vice versa.Besides,we use randomly generated states as illustrations to verify our results.Therefore,we claim that our observations might offer and support the validity of using the entropy uncertainty relation to estimate quantum entanglement.     

MDM2与抑制剂PDIQ作用机制的结合自由能计算研究

p53-MDM2之间的相互作用是抗癌药物设计的重要靶标。采用分子动力学模拟和结合自由能计算研究抑制剂PDIQ与MDM2的结合模式,结果显示范德华作用是二者结合的主体力量。基于残基的自由能分解计算结果表明CH-CH、CH-π和π-π相互作用驱动了二者的结合。这一研究成果可为抗癌药物的设计提供理论上的指导。     

一维光子晶体斜入射波包的带隙结构

对波包的任意傅里叶分量进行坐标变换后,利用转移矩阵法推导出波包斜入射情形下一维光子晶体的色散关系表达式,利用色散关系曲线分析得出波包斜入射的第一带隙结构,与以往平面波的第一带隙结构不同,波包的带隙宽度小于平面波的带隙宽度,并且在位置上前者带隙包含在后者内部.比较了一维光子晶体分别在波包入射与平面波入射情形下带隙位置和宽度,分析了波包中心入射角的变化以及波包的角分布范围的变化对带隙结构的影响,得到了一维光子晶体对波包斜入射的带隙结构的基本特征,确定了计算波包带隙能够近似当作平面波处理的条件.研究表明,波包的带隙结构受入射角大小和波包角分布范围的影响.入射角越小,波包入射的带隙结构越接近平面波;波包的角分布范围越小,光子晶体对波包的带隙宽度和位置越接近平面波.     

流体PVT的对应关系

本文依据对应态原理,提出新定义的对比压缩因子Zr=(1-Z)/(1-ZC)的无量纲交换式和对饱和温度的对比温度Tsr=T/Ts式,并根据两种流体工质对比压力Pr1=Pr2,对比温度Tsr1=Tsr2相等时,Zr1=Zr2相等的原则,导出了从一种已知PVT关系的物质推算它种物质的PVT值的通用方法。用本方法以水为标准物质推算了R12、R131、R134a、C2H4等几种物质在过热气体区、超临界区和液体区比容,计算值与文献实验值的平均偏差小于2,最大偏差小于4%。