燃料电池系统最大热力学电效率及对氢气、甲烷和丙烷的应用结果（英文）

燃料电池系统的最大电效率(η_e~(max))对理解和发展燃料电池技术至关重要.本文通过对燃料电池系统的热力学分析,在考虑加热燃料与空气至燃料电池工作温度的热量需求的基础上,建立了燃料电池运行过程的能量平衡关系,进而推导出了η_e~(max)的显式理论表达式.结果表明,与卡诺效率不同,η_e~(max)与燃料有关.由于除氢燃料外,计算η_e~(max)需要进行化学平衡计算,本文推导了烷烃燃料化学平衡态的解析解.所得理论模型被用于分析温度(T)与燃料水含量及废热回收率对η_e~(max)的影响.结果表明,甲烷和丙烷燃料的η_e~(max)随温度的升高而显著降低.此外,对中等废热回收率且运行于700℃≤T≤900℃的燃料电池系统,氢气燃料的η_e~(max)要高于甲烷和丙烷燃料的η_e~(max).     

Relation between oxidation microstructure and the maximum energy product loss of a Sm2Co17 magnet oxidized at 500 ℃

The oxidation microstructure and maximum energy product (BH)_max loss of a Sm(Co_0.76, Fe_0.1, Cu_0.1, Zr_0.04)₇ magnet oxidized at 500 ℃ were systematically investigated. Three different oxidation regions were formed in the oxidized magnet: a continuous external oxide scale, an internal reaction layer, and a diffusion zone. Both room-temperature and high-temperature (BH)_max losses exhibited the same parabolic increase with oxidation time. An oxygen diffusion model was proposed to simulate the dependence of (BH)_max loss on oxidation time. It is found that the external oxide scale has little effect on the (BH)_max loss, and both the internal reaction layer and diffusion zone result in the (BH)_max loss. Moreover, the diffusion zone leads to more (BH)_max loss than the internal reaction layer. The values of the oxidation rate constant k for internal reaction layer and oxygen diffusion coefficient D for diffusion zone were obtained, which are about 1.91 × 10^-10 cm²/s and 6.54 × 10^-11 cm²/s, respectively.     

PH, PD和PT分子常数理论研究

采用内收缩多参考组态相互作用(MRCI)方法和包含Davidson修正(+Q) 的MRCI方法结合相关一致基aug-cc-pV5Z研究了PH (X³Σ^-, a¹Δ和A³∏)分子的势能曲线. 在同位素质量识别的基础上对势能曲线进行拟合, 得到PH, PD和PT分子各个电子态的光谱常数(T_e, R_e, ω_e, ω_ex_e, α_e和 B_e). 通过与已有实验数据的比较发现, 本文的结果与实验结果非常一致. 对于PH, PD和PT分子的Σ^-电子态, 计算得到了J = 0时的前12个振动态. 对于每一个振动态, 还分别计算了它的振动能级、惯性转动常数和离心畸变常数. 与其他理论结果和实验数据进行比较可知, 本文的结果更精确、更完整. 文中PD和PT分子的光谱常数和分子常数均属首次报导.     

确定ξ(2230)自旋的一种新方法

本文得到了过程e⁺e^－→J/ψ→γB(J^η)、B(J^η)→P_{1P2的矩的光子角分布,提供了确定ξ(2230)自旋的新途径.}     

Spectroscopic investigations on NO+(x1∑+,a3∑+,A1Ⅱ) ion using multi-reference configuration interaction method and correlation-consistent sextuple b

Three low-lying electronic states (x¹∑⁺,a³∑⁺,and A¹Ⅱ) of NO⁺ ion are studied using the complete active space self-consistent-field (CASSCF) method followed by highly accurate valence internally contracted multi-reference configuration interaction (MRCI) approach in combination of the correlation-consistent sextuple basis set augmented with diffuse functions, aug-cc-pV6Z. The potential energy curves (PECs) of the NO⁺(x¹∑⁺,a³∑⁺,A¹Ⅱ) are calculated. Based on the PECs, the spectroscopic parameters R_e, D_e, ω_e, ω_eχ_e, α _e, B_e, and D₀ are reproduced, which are in excellent agreement with the available measurements. By numerically solving the radial Schrödinger equation of nuclear motion using the Numerov method, the first 20 vibrational levels, inertial rotation and centrifugal distortion constants of NO⁺(x¹∑⁺,a³∑⁺,A¹Ⅱ) ion are derived when the rotational quantum number J is equal to zero (J = 0) for the first time, which accord well with the available measurements. Finally, the analytical potential energy functions of these states are fitted, which are used to accurately derive the first 20 classical turning points when J = 0. These results are compared in detail with those of previous investigations reported in the literature.     

7Li2(X1Σ+g)分子的振动能级、转动惯量及离心畸变常数

使用密度泛函理论B3LYP和B3P86，以及组态相互作用方法CCSD(T)和QCISD, 利用多个基组对⁷Li₂(X¹Σ⁺_g)分子的平衡核间距(R_e)、谐振频率(ω_e)和离解能(D_e)进行了计算, 发现在CCSD(T)/cc-PVQZ理论水平下得到的结果(R_{e相似文献}   

多模复共轭虚偶相干态光场的等阶N次方Y压缩与等阶N次方H压缩

本文利用新近建立的多模压缩态理论,详细研究了一种新型的多模复共轭虚偶相干态光场|Ψ_i,e^*(2)>_q的广义非线性等阶N次方Y压缩与等阶N次方H压缩特性.结果发现:1)当压缩阶数N为奇数时,态Ψ_i,e^*(2)>_q在一定条件下总可呈现出周期性变化的、任意阶的等阶N次方Y压缩效应;当腔模总数q与压缩阶数N两者之乘积q·N为奇数时,则在一定条件下态|Ψ_i,e^*(2)>_q又可呈现出周期性变化的、任意阶的等阶N次方H压缩效应.2)态|Ψ_i,e^*(2)>_q与多模偶相干态光场|Ψ_i,e^*(2)>_q与多模虚偶相干态光场|Ψ_i,e⁽²⁾>_q的压缩幅度、压缩条件和压缩特征等完全相同.这一结果再次从理论上证实了多模压缩光中的确存在着“相反压缩”和“压缩简并”这两类新的物理现象.     

增加光子奇偶q相干态的高阶压缩效应

通过数值计算研究了增加光子奇q相干态a_q^+m|α>_q^o和增加光子偶q相干态a_q^+m|α>_q^e的高阶压缩效应.结果表明:当q较小时,态a_q^+m|α>_q^o和a_q^+m|α>_q^e都能呈现出强烈的奇次方阶压缩效应,但无偶次方阶压缩效应,而且奇次方阶压缩随m的增大而增强.当m=0时a_q^+m|α>_q^o和a_q^+m|α>_q^e为光场振幅偶次幂的最小测不准态,但当m≠0时它们不是光场振幅偶次幂的最小测不准态.     

一种新型的多模虚偶相干态光场的等阶N次方Y压缩与等阶N次方H压缩

本文利用新近建立的多模压缩态理论,详细研究了一种新型的多模虚偶相干态光场|Ψ_i,e⁽²⁾>_q的广义非线性等阶N次方Y压缩与等阶N次方H压缩特性.结果发现:1)态|Ψ_i,e⁽²⁾>_q是一种典型的多模非经典光场,当压缩阶数N为奇数时,态|Ψ_i,e⁽²⁾>_q在一定条件下总可呈现出周期性变化的、任意阶的等阶N次方Y压缩效应;当腔模总数q与压缩阶数N这两者的乘积q·N为奇数时,则在一定条件下态|Ψ_i,e⁽²⁾>_q又可呈现出周期性变化的、任意阶的等阶N次方H压缩效应.2)态|Ψ_i,e⁽²⁾>_q的等阶N次方Y压缩与等阶N次方H压缩效应这两者的压缩程度和压缩深度分别与几率幅γ_q^(e)、压缩参数R_j、各模的初始相位φ_j(或者各模的初始相位和 φ_j)、压缩阶数N以及腔模(指纵模)总数q等呈较强的非线性关联,等阶N次方H压缩效应与上述诸参量之间的非线性关联程度要比等阶N次方Y压缩效应的更强.3)多模虚偶相干态光场|Ψ_i,e⁽²⁾>_q与多模偶相干态光场|Ψ_,e>_q及多模复共轭偶相干态光场|Ψ*_,e⁽²⁾>_q这后两者的等阶N次方Y压缩效应和等阶N次方H压缩效应的压缩条件和压缩特性正好相反,这种现象就称为相反压缩.     

由奇、偶相干态组成的第Ⅱ种四态叠加多模叠加态光场的等阶N次方H压缩特性

利用多模压缩态理论,详细研究了由奇、偶相干态组成的第Ⅱ种四态叠加多模叠加态光场|ψ_o,e⁽⁴⁾Ⅱ>_q的等阶N次方H压缩特性.结果发现:1)当腔模(纵模)总数_q与压缩阶数N之积_qN为偶数时,态|ψ_o,e⁽⁴⁾Ⅱ>_q恒处于等阶N-H最小测不准态;2)当_qN为奇数时,在其它参量的不同组合取定值的条件下,态|ψ_o,e⁽⁴⁾Ⅱ>_q可分别呈现以下几种效应:①某一正交分量呈现等阶N次方H压缩效应,另一正交分量则既不呈现出等阶N次方H压缩效应也不处于等阶N-H最小测不准态;②呈现出"半相干态”效应;③处于等阶N-H最小测不准态;3)经与文献17比较发现本文论及的态|ψ_o,e⁽⁴⁾Ⅱ>_q与态|ψ_o,e⁽⁴⁾Ⅰ>_q之间存在着"压缩简并”现象.     

Solution absorption and luminescence studies of tetraphenylboron, -carbon, -silicon, -germanium, -tin, -lead, -phosphorus, -arsenic,and -antimony

The lowest absorption band of the tetraphenyl compounds resembles that of the lowest absorption band of benzene with the following difference. In benzene the electronic origin is strictly forbidden, and all intensity is associated with a symmetric progression built on one mode of asymmetric vibration. In the tetraphenyl compounds the intensity associated with the asymmetric vibration is relatively unaffected; however, there is increasing intensity associated with the electronic origin and a symmetric progression built on it along the series

$\text{φ}{}_4\text{Pb}\text{< φ}{}_4\text{Sn}\text{< φ}{}_4\text{Ge}\text{< φ}{}_4\text{Si}\text{< φ}{}_4\text{C}\text{? φ}{}_4\text{B}{}^{\mathrm{?}}\text{< φ}{}_4\text{Sb}{}^{\mathrm{+}}\text{< φ}{}_4\text{As}{}^{\mathrm{+}}\text{< φ}{}_4\text{P}{}^{\mathrm{+}}$

. For the cations it is the electronic origin and the progression built on it that are the primary source of intensity. This effect is attributed to an inductive perturbation. A similar effect is observed in the fluorescence spectrum. In phosphorescence, the relative enhancement of the electronic origin and the progression built on it is far less marked. The phosphorescence emission of φ₄Pb and φ₄Sb⁺ are red shifted from the others by ～0.5 eV, an effect attributed to formation of a triplet excimer. Increasing spin-orbit coupling in the triplet due to a heavy atom effect can be seen in the decreasing phosphorescence lifetime (range 4 sec to 4 msec) and decreasing ratio of $\text{φ}{}_{\mathrm{f}}\text{φ}{}_{\mathrm{p}}$ (fluorescence to phosphorescence quantum yields) in the order

$\text{φ}{}_4\text{C}\text{> φ}{}_4\text{B}\text{> φ}{}_4\text{Si}\text{> φ}{}_4\text{P}{}^{\mathrm{+}}\text{> φ}{}_4\text{Ge}\text{> φ}{}_4\text{As}{}^{\mathrm{+}}\text{> φ}{}_4\text{Sn}$

In all cases nonexponential decay of phosphorescence is observed.     

Mesomorphic, dielectric, and optical properties of fluorosubstituted biphenyls, terphenyls, and quaterphenyls

Compounds with moderate and large negative dielectric anisotropy (Δɛ) are very attractive liquid crystal (LC) for vertical alignment mode (VA). Materials with such properties can be achieved by lateral substitution of a polar group into a mesogenic molecule. We synthesized some new LC materials with a negative value of Δɛ, a moderately high birefringence (Δn), and a low viscosity. The mesomorphic and physical behaviour of the novel biphenyls, terphenyls and quaterphenyls fluorosubstituted in the rigid core and also with fluorinated alkyl and alkoxy chains are investigated. The prepared series of four LC compounds are promising for new LC mixtures for various applications. Examples of nematic mixtures with Δɛ∼−3.25 will be presented.     

Quarks,diquarks, tetraquarks,and pentaquarks

A particle about 50% more massive than a proton, with positive charge, positive strangeness and positive baryon number, has been claimed in several experiments. Such a particle cannot be made from three quarks; its minimal configuration requires four quarks and an antiquark and it became known as a ‘pentaquark’. This article summarizes the evidence and concentrates on the theoretical interest that it has excited into the nature of correlations among quarks and antiquarks in the strong interaction limit of QCD.     

Bits,time, carriers,and matter

The formal structure of quantum information theory is based on the well-founded concepts and postulates of quantum mechanics. In the present contribution, I am inverting the usual approach presented in textbooks by beginning with the use of bit states as basic and fundamental units of information and establish a dynamical map for them. The condition of reversibility, imposed on an ordered sequence of actions operating on a bit state, introduces, by necessity, the unitarity property of actions. I also verify that the uniformity of time, as a parameter for ordering events, is due to the admission of a composition law for the actions. In the limit of infinitesimal intervals between actions, a reversible and linear equation arises for the dynamical changes in time of a qubit (superposition of bit states). The admission that a bit of information is stored or carried by a massive particle necessarily leads to the Schrödinger–Pauli equation (SPE); the bit is associated to a spin 1/2. Within this approach, I verify that the particle dynamical equation becomes “enslaved” by the spin dynamics. In other words, the bit (or spin) precedes in status the particle dynamical evolution, being at the root of the quantum character of the standard Schr¨odinger equation, even when spin and spatial degrees of freedom are uncoupled.     

Walks,walls, wetting,and melting

New results concerning the statistics of, in particular,p random walkers on a line whose paths do not cross are reported, extended, and interpreted. A general mechanism yielding phase transitions in one-dimensional or linear systems is recalled and applied to various wetting and melting phenomena in (d=2)-dimensional systems, including fluid films and p×1 commensurate adsorbed phases, in which interfaces and domain walls can be modelled by noncrossing walks. The heuristic concept of an effective force between a walk and a rigid wall, and hence between interfaces and walls and between interfaces, is expounded and applied to wetting in an external field, to the behavior of the two-point correlations of a two-dimensional Ising model belowT _c and in a field, and to the character of commensurate-incommensurate transitions ford=2 (recapturing recent results by various workers). Applications of random walk ideas to three-dimensional problems are illustrated in connection with melting in a lipid membrane model.Based on the Boltzmann Medalist address presented at the 15th IUPAP International Conference on Thermodynamics and Statistical Mechanics, Edinburgh, July 1983.     

Einstein,Podolsky, Rosen,and Shannon

The Einstein–Podolsky–Rosen paradox (1935) is reexamined in the light of Shannons information theory (1984). The EPR argument did not take into account that the observers information was localized, like any other physical object.Dedicated to the memory of James T. Cushing