C60富勒烯及其非经典衍生物:C58,C59和C62的第一性原理计算

利用密度泛涵理论对具有四元环、五元环、六元环、七元环、八元环和九元环等的C60富勒烯及其非经典衍生物:C62,C60,C59和C58共8个笼状分子进行了结构优化和电子结构计算,得到平衡构型下的结合能、HOMO-LUMO能隙、电离能、电子亲和能.对具有缺陷环的富勒烯,还研究了H2分子的贯穿行为,讨论了贯穿势垒与缺陷环尺寸的关系.     

含芴聚合物电子亲合能和电离能的确定

通过循环伏安法测量了若干含芴交替共聚物的氧化还原电位,并通过氧化还原的起始电位点来确定聚合物的能级结构。从结果分析,在聚芴中引入系列的基团改变了聚合物的电离能、电子亲合能及带隙能。其中引入联吡啶后,带隙能变化不大,但电子亲合能明显升高,增加了电子的注入能力;引入带有七元环的联苯,特别是引入间位连接带有七元环的联苯后,带隙能明显增加。与聚芴比较,七元环聚合物电离能(I_p)从5.60eV增加到5.81eV,而电子亲合能(E_a)从2.05eV增加到2.42eV,带隙能从3.55eV增加到3.82eV。这与光谱得到的带隙能得到了较好的对应。     

瓜环与喹啉及其衍生物的相互作用

利用荧光光谱分析方法考察六、七及八元瓜环与喹啉、异喹啉、7-甲基喹啉相互作用的结构特征以及光学特性。与核磁共振技术比较,荧光光谱分析方法具有高灵敏性的特点,不仅可观察到喹啉及其衍生物与七元瓜环相互作用而引起的荧光性质变化;还能观察到它们与六元瓜环或八元瓜环相互作用所产生的变化,这是通常的NMR方法所不能实现的。实验表明喹啉、异喹啉、7-甲基喹啉与六、七及八元瓜环有包结作用,形成多种不同包结比的稳定包结配合物。实验也证实,瓜环与客体之间相互作用受到3种效应的协同影响:(1)疏水性的笼体效应(瓜环以其特殊的疏水性笼状结构,可与多种有机物发生疏水性的笼体作用);(2)亲水性的端口效应(瓜环端口环绕的羰基氧通过离子-偶极相互作用来键合金属离子或有机分子的带电部分);(3)相互作用的客体分子或瓜环笼体空间大小,即尺寸效应。     

基于BC3NT的混合系锂空气电池正极第一性原理研究

文章采用第一性原理,利用掺杂硼的碳纳米管(BC₃NT)容易产生拓扑缺陷的特点,将其用作混合系锂空气电池正极材料,研究了BC₃NT拓扑缺陷电子性质及氧分子吸附.结果表明:BC₃NT产生的拓扑缺陷使得氧气在纳米管外表面吸附更加稳定,且缺陷环越大,吸附越稳定.七元环缺陷、八元环缺陷分别会使氧气在纳米管外表面发生半解离吸附和完全解离吸附,有利于氧还原反应的发生;通过布居分析电荷转移进一步验证了缺陷环越大,转移电荷越多,吸附越稳定. BC₃NT能增强对氧分子的解离吸附能力,有利于氧还原反应的进行.该材料适合用作混合系锂空气电池正极,有利于提高其性能.     

具有碳纤维材料环的超高压模具

介绍了一种使用钢环和碳纤维复合材料环共同预紧方式的两面顶超高压模具,该结构在全钢环两面顶模具的基础上,使用一层碳纤维复合材料环代替最外层钢环,得到了一种具有碳纤维复合材料环的超高压模具。这种设计避免了大直径钢环难以制造加工的问题,形成一种以钢环与复合材料环共同对压缸预紧的新型预紧方式。数值分析表明:该模具结构设计具有可行性,可以在一定程度上减小压缸的周向应力、最大剪切应力和等效应力。此外,对碳纤维复合材料环进行了失效判别。     

流感病毒融合肽磁共振研究进展

流感病毒融合肽在流感病毒感染宿主细胞的过程中扮演关键角色,解析其三维结构是了解病毒融合机制的关键.融合肽结构的研究历经十几年,期间提出了多种融合模型和假说,至今仍然是科学家们感兴趣的热点问题.核磁共振方法是研究融合肽结构的主要手段之一,该文综述了该领域近几年的重要进展,以期对流感病毒融合肽的融合机制有更深入的认识.     

荧光光谱法研究瓜环与苯胺类化合物的包结作用

用荧光光谱法研究了多种聚合度的瓜环与苯胺、邻苯二胺、间苯二胺、对苯二胺的相互作用.结果表明,八元瓜环能与上述苯胺类化合物形成作用质量比为1:2的配合物;七元瓜环与苯胺、邻苯二胺、对苯二胺形成作用质量比为1:1的配合物;六元瓜环与苯胺、对苯二胺形成作用质量比为1:1的配合物.测定并计算出各配合物的稳定常数,同时对各体系的...     

杆状病毒蛋白融合肽LdF在溶液中的NMR结构研究

LD130是舞毒蛾核多角体病毒（Lymantria dispar multiple nucleopolyhedrovirus, LdMNPV）的膜融合蛋白（F蛋白）,其F₁亚基N端疏水的保守区为介导膜融合过程的活性肽段,即融合肽区域. 利用核磁共振的方法,确定了该融合肽在酸性条件下类膜环境中的溶液结构. 结果表明融合肽LdF具有典型的α螺旋结构,整个肽段于类膜环境中呈现两亲性,即螺旋沿轴向可分为亲水侧面和亲脂侧面. 该结构有利于对病毒囊膜与细胞膜融合过程的深入理解与研究.     

kA级脉冲电流注入环的电路建模与分析北大核心CSCD

为满足kA级脉冲电流注入应用需求,设计了一种基于非晶磁芯的电流注入环,其初级线圈采用线缆直接引出的方式,有效解决了传统注入环N型电缆接头耐压不足的问题。之后根据注入环结构建立了其电路模型,并应用粒子群优化算法确定了模型参数值。频域和时域的验证实验表明,仿真结果和实验结果具有较好的一致性,验证了该电路模型的可靠性和正确性。对注入环的实际应用场景进行了仿真分析,结果表明该电流注入环可满足实际应用中kA级脉冲电流注入的需求。     

精密排线系统的设计方法研究

根据绕线机的精密排线要求,设计了一种三闭环的排线系统,该排线系统由位置环、速度环和电流环组成。位置环用来将给定位置和电机实际反馈位置比较,通过滚轴丝杠完成张力支撑部分的排线移动工作,以达到最小误差要求。速度环根据收线架的给定速度计算排线运行系统的速度,结合反馈量实时调节电机电流,即电机速度。速度环的速度决定了整个系统的动态响应速度。电流环主要用来计算电机传动的力矩,可以根据提前保存的电机数据自动优化设置参数;该系统利用高精度的编码器构成位置闭合回路,该系统具有两个同步运行的排线平移系统,为张力支撑部分的排线平移系统和放线轮的排线平移系统。经实验验证,该控制系统两个平移系统同步性能好,密排效果满足技术要求。     

Kaluza-Klein Type Robertson Walker Cosmological Model with Dynamical Cosmological Term Λ

In this paper we have analyzed the Kaluza-Klein type Robertson Walker (RW) cosmological models by considering three different forms of variable Λ: , and Λ∼ρ. It is found that, the connecting free parameters of the models with cosmic matter and vacuum energy density parameters are equivalent, in the context of higher dimensional space time. The expression for the look back time, luminosity distance and angular diameter distance are also derived. This work has thus generalized to higher dimensions the well-known results in four dimensional space time. It is found that there may be significant difference in principle at least, from the analogous situation in four dimensional space time.     

一种考虑硅通孔电阻-电容效应的三维互连线模型

硅通孔(TSV)是三维集成电路的一种主流技术.基于TSV寄生参数提取模型,对不同物理尺寸的TSV电阻-电容(RC)参数进行提取,采用Q3D仿真结果验证了模型精度.分析TSVRC效应对片上系统的性能及功耗影响,推导了插入缓冲器的三维互连线延时与功耗的解析模型.在45nm互补金属氧化物半导体工艺下,对不同规模的互连电路进行了比较分析.模拟结果显示,TSVRC效应导致互连延时平均增加10%,互连功耗密度平均提高21%;电路规模越小,TSV影响愈加显著.在三维片上系统前端设计中,包含TSV寄生参数的互连模型将有助于设计者更加精确地预测片上互连性能.     

黄花远志黄花皂甙D的二维核磁共振谱研究

用一维、二维波谱技术研究了从中药黄花远志根中分离出一种含六个糖的三萜皂甙,黄花皂甙D,确定了皂甙的双糖链结构以及甙元与糖基、糖基与糖基间的连接位置,并对其一维谱进行了归属.     

Spectral properties of one dimensional quasi-crystals

In this paper we prove that the one dimensional Schrödinger operator onl ²(?) with potential given by: $$\upsilon (n) = \lambda \chi _{[1 - \alpha , 1[} (x + n\alpha )\alpha \notin \mathbb{Q}$$ has a Cantor spectrum of zero Lebesgue measure for any irrationalα and any λ>0. We can thus extend the Kotani result on the absence of absolutely continuous spectrum for this model, to all .     

To Quantify the Difference of η-Inner Products in P T $\mathcal {P}\mathcal {T}$ -Symmetric Theory

International Journal of Theoretical Physics - In this paper, we consider a typical continuous two dimensional $\mathcal {P}\mathcal {T}$ -symmetric Hamiltonian and propose two different approaches...     

Two Phases of the Non-Commutative Quantum Mechanics with the Generalized Uncertainty Relations

We consider the quantum mechanics on the noncommutative plane with the generalized uncertainty relations \({\Delta } x_{1} {\Delta } x_{2} \ge \frac {\theta }{2}, {\Delta } p_{1} {\Delta } p_{2} \ge \frac {\bar {\theta }}{2}, {\Delta } x_{i} {\Delta } p_{i} \ge \frac {\hbar }{2}, {\Delta } x_{1} {\Delta } p_{2} \ge \frac {\eta }{2}\). We show that the model has two essentially different phases which is determined by \(\kappa = 1 + \frac {1}{\hbar ^{2} } (\eta ^{2} - \theta \bar {\theta })\). We construct a operator \(\hat {\pi }_{i}\) commuting with \(\hat {x}_{j} \) and discuss the harmonic oscillator model in two dimensional non-commutative space for three case κ > 0, κ = 0, κ < 0. Finally, we discuss the thermodynamics of a particle whose hamiltonian is related to the harmonic oscillator model in two dimensional non-commutative space.     

Two types of loop algebras and their expanding Lax integrable models

Though various integrable hierarchies of evolution equations were obtained by choosing proper U in zero-curvature equation U_t-V_x+[U,V]=0, but in this paper, a new integrable hierarchy possessing bi-Hamiltonian structure is worked out by selecting V with spectral potentials. Then its expanding Lax integrable model of the hierarchy possessing a simple Hamiltonian operator \widetilde{J} is presented by constructing a subalgebra \widetilde{G } of the loop algebra \widetilde A₂. As linear expansions of the above-mentioned integrable hierarchy and its expanding Lax integrable model with respect to their dimensional numbers, their (2+1)-dimensional forms are derived from a (2+1)-dimensional zero-curvature equation.     

A note on the boson-fermion correspondence and infinite dimensional groups

We show how to construct irreducible projective representations of the infinite dimensional Lie group Map (S ¹, ), by embedding it into the group of Bogoliubov automorphisms of the CAR. Using techniques of G. Segal for extending certain representations of Map (S ¹, SU(2)) we show that our representations extend to give representations of a certain infinite dimensional superalgebra. We relate our work to the well known boson-fermion correspondence which exists in 1+1 dimensions.     

Exact solutions of a nonlinear conformable time-fractional parabolic equation with exponential nonlinearity using reliable methods

A nonlinear conformable time-fractional parabolic equation with exponential nonlinearity is explored, in this article. First, under the specific transformations, the time-fractional parabolic equation is changed into a nonlinear ODE of integer order, and then, the reduced equation is solved using two lately established techniques called the \({ \exp }\left( { - \varphi \left( \varepsilon \right)} \right)\)-expansion and modified Kudryashov methods. Several exact solutions in various wave forms for the nonlinear conformable time-fractional parabolic equation with exponential nonlinearity are formally constructed.     

\bar \partial -Torsion,foliations and holomorphic vector fields

In this paper, we investigate the relation between -torsion and holomorphic vector fields. We consider complex manifolds which fibrate over the torus having a transverse one dimensional holomorphic foliation. The torsion of the total space is then computed in terms of compact leaves. This can be interpreted as a Lefschetz formula for flows of holomorphic vector fields.