高阶Adams公式的系数

当k的值不大时(例如k≤4),诸系数γiγi^*,β_kρ,β_kρ^*易于手工计算。但对大的k值(例如k≥5),手工计算已非易事。利用著名的计算机代数软件:REDUCE^[a],我们可以很容易地计算出诸系数γi,γi^*,β_kρ,β_kρ^*。     

光解苯半醌自由基的CIDEP谱

用高时间分辨ESR谱仪实验给出了光解对苯醌产生的苯半醌自由基的CIDEP发射谱.用三重态机理,同时考虑了自由基对机理的影响,从理论上分析了极化强度,计算出了增强因子V(Ⅰ)=-0.66,V(R)=0.2,一级反应速率k_1,A=0.05/μs,二级反应速率β=0.02/μs,横向和纵向弛豫时间T₁≈T₂=2.3μs.     

电网在三种边攻击方式下的级联失效

研究美国西部电网在三种边攻击方式下级联失效差异性.定义边ij的初始负载为(k_ik_j)^θ,k_i,k_j分别表示节点i和j的度,θ为一可调参数.三种边攻击方式分别为:最小负载边攻击方式(LL)、最大负载边攻击方式(HL)和容量比最小边攻击方式(SPC).通过分析电网的拓扑结构,研究三种攻击方式级联失效差异性.研究表明:HL和LL攻击方式下,受攻击边的范围不随θ而改变,HL的攻击效果随θ的增大而增强,LL的攻击效果随θ的增大而减弱.而SPC法选中的被攻击边随θ变化,当θ取值较小时,SPC攻击边是拓扑结构较特殊的一种最小负载边,随着θ的增大,SPC攻击边趋向于高负载边,因此θ较小时,SPC的攻击效果和LL接近,当θ较大时,SPC的攻击效果和HL接近.     

热质双扩散与流固共轭传热及吸附的LBM模拟

采用格子Boltzmann方法,基于孔隙尺度,对填有均匀介质的复合方腔顶盖驱动双扩散混合对流及流固共轭传热、吸附进行数值模拟.在孔隙率ε=0.79,普朗特数Pr=0.7,格拉晓夫数Gr=10⁴和路易斯数Le=1.0时,就不同浮升力比（-100≤Br≤100）和吸附率常数（0.001≤k₁≤0.005）对方腔内部热质传输的影响进行比较.给出流线、等温线、等浓度线、平均努赛尔数Nu_av、舍伍德数Sh_av和吸附量等.结果表明Br通过改变介质所处流场的浓度分布影响吸附,而k₁的增加显著地提高吸附效率和吸附能力.     

块体非晶合金的黏度与玻璃形成能力的关系

基于经典结晶理论讨论了非晶合金的晶化动力学因素和晶化热力学因素对玻璃形成能力（GFA）的影响.分析表明,合金的等温转变（TTT）曲线“鼻尖”温度T_n对应的黏度与晶化阻力因子成正比;重新加热时晶化开始温度T_x对应的黏度与晶化驱动力因子成反比.由此得到了新的GFA参数ω₀=（T_g-T₀）/（T_x-T₀）-（T_g-T₀）/（T_n-T₀）,其中T_g为玻璃转变温度,T₀为理想玻璃转变温度.统计结果显示,ω₀与临界冷却速率具有较高的相关性,R²高达09626.进一步分析表明：新提出的ω₀参数可以合理地解释过冷熔体的黏度、脆性、液相稳定性、热稳定性以及T_rg、ΔT_x、γ、γ_m、ΔT_rg、α、β、δ和φ等参数与GFA的关系. 关键词： 块体非晶合金 黏度 脆性 玻璃形成能力     

分离压作用下波纹状基底上含活性剂液滴铺展稳定性

针对波纹状基底上含不溶性活性剂液滴的铺展过程,引入受活性剂浓度影响的分离压模型,应用非模态稳定性理论分析液滴铺展稳定性.研究表明:与不计及分离压情形相比,分离压作用下的液滴铺展前沿高度明显下降,液滴铺展速率加快;长波扰动有利于增强液滴的演化稳定性,且随扰动波数增大稳定性增强;然而随短波波数增加,液滴演化稳定性逐渐减弱甚至转变为不稳定;较小波数下(k=3)减小引力强度系数α₁和提高斥力强度系数α₂液滴铺展稳定性增强;而较大波数下(k=30)增大α₁和减小α₂有利于液滴铺展稳定性.     

纳观接触角的确定方法

对纳观接触角的确定曾有过许多研究工作, 本文对各种理论进行分析评论, 指出其各自的优缺点甚至错误, 认为最为简单实用的理论是朱如曾于1995年在《大学物理》((Vol. 14(2))) 的文章中对前人的宏观接触角的错误理论采用澄清接触角概念的方法所得到的纳观接触角的近似理论及近似公式α = (1-2E_PS/E_PL)π (其中E_PL和E_PS分别表示液体内部一个液体分子的势能和固体表面一个液态分子与固体的相互作用势能, 并可用分子动力学(MD) 模拟得到), 此理论属于纳观接触角的分子动力学理论的近似简化形式, 值得进一步发展. 为此, 本文根据物理分析假设Gibbs张力表面上位于非三相接触区的一个液体分子的势能为E_PL/2x, 三相接触线上一个液体分子与其余液体的相互作用势能为(1+kE_PS/E_PL)α E_PL/2xπ, 其中x和k 为优化参数. 根据Gibbs分界面上处处势能相等条件, 得到改进的纳观接触角的近似公式α = π({1-2xE_PS/E_PL)/(1+kE_PS/E_PL)．对固体表面的氩纳米液柱, 在温度90K下对液体分子之间采用林纳德－琼斯(L-J) 势, 液体分子与固体原子间采用带有可变强度参数a的 L-J 势, 对0.650< a <0.825 范围内的8种a值进行了MD模拟．得到了相应的Gibbs 张力面．将其纳观底角视为近似纳观接触角, 结合物理条件(当E_PS/E_PL=0时, α = π)用最小二乘法得到优化参数值x=0.7141, k=1.6051和相关系数0.9997. 这一充分接近于1的相关系数表明, 对于不同相互作用强度的纳米液固接触系统, 优化参数x和k确实可近似视为常数, 由此确认我们提出的利用MD模拟来确定纳观接触角近似公式中优化参数的可行性和该近似公式的一般适用性.     

染料敏化太阳电池中TiO2膜内电子传输和背反应特性研究

采用强度调制光电流谱(IMPS)和强度调制光电压谱(IMVS)研究电池内部电子传输机理和电子背反应动力学特性.利用理论表达式对不同TiO₂多孔膜厚度(d)的电池实验数据进行了拟合,得到了电池的吸收系数(α)、电子扩散系数(D_n)、电子寿命(τ_n)、电子传输时间(τ_d)和入射单色光光电转化效率(IPCE)等微观参数的数值.研究表明：膜薄有利于加快电子传 关键词： 染料敏化 太阳电池 IMPS/IMVS 传输     

一维长程关联无序系统的局域性

研究了在紧束缚近似下,由de Moura和Lyra提出的一维长程关联无序模型的局域性. 分布在［-W/2,W/2］区间的格点位能,其关联函数〈ε_iεj〉的傅里叶变换满足S(k)∝k^-α,其中关联强度α>0. 利用participation ratio不仅证实了在α>2和W<4 关键词： 安德森局域化 长程关联 扩展态     

镁基合金自由枝晶生长的相场模拟研究

利用定量相场模型, 以Mg-0.5 wt.%Al合金为例模拟了基面((0001)面)内镁基合金的等温自由枝晶生长过程. 通过研究该合金体系数值模拟的收敛性, 获得了最优化值耦合参数λ = 5.5及网格宽度Δx/W₀ = 0.4, 并在该参数下系统研究了各向异性强度和过饱和度对枝晶尖端生长速度、尖端曲率半径、Péclet数及稳定性常数σ^* 的影响. 结果表明, 由微观可解性理论得到的稳定性系数σ^* 与ε₆ 拟合值σ^*≅ ε₆ ^1.81905, 更接近理想值σ ^* (ε₆) ≅ε₆ ^1.75. 此外, 当过饱和度Ω < 0.6时, 稳定性系数σ ^* 不随ε₆ 的变化而变化, 而当Ω > 0.6时, 稳定性系数σ ^* 随着ε₆ 的增加而减小. 这反映了枝晶的生长由扩散控制向动力学控制的转变. 随着过饱和度的增加, 枝晶形貌由雪花状枝晶向圆状枝晶转变.     

双染料敏化光致聚合物的光化动力学研究

研究了光致聚合物的光化学反应理论模型及其动力学参量。合成了染料藻红B和亚甲基蓝作为联合光敏剂共同敏化的全息光存储光致聚合物材料。对材料测试分别得到在曝光波长为633 nm与曝光强度为65 mW/cm2时,透射率随曝光条件的变化关系以及材料各光化学参量。结果表明,随着曝光波长与曝光强度的增加,光致聚合物的光化漂白速率常数k与量子产率Φ增大,当曝光强度为65 mW/cm2时透射率在短波长下出现了下降,光化漂白速率常数k出现负值,而摩尔吸收系数ε在条件不同时则表现了不同的变化趋势。     

Dynamics of pulsed recording of holographic diffraction gratings in photopolymer materials

The dynamics of recording holographic diffraction gratings in photopolymer material using 10-ns pulses of Nd:YAG laser radiation (532 nm) was investigated. The formation of permanent and intermediate gratings was observed. Optimization of the photopolymer composition for pulsed recording was performed. The kinetic photopolymerization models taking into account the mechanisms of radical destruction due to recombination and by impurities are verified. Measurement of the recording kinetics at different recording angles showed that diffusion does not affect the hologram formation for times of the same order of magnitude as the recording duration (0.1 s) at a length of the grating half-period. Samples of the photopolymer composition in triethanolamine were investigated and diffusion of oligomeric acrylamide molecules was revealed. The diffusivity was found to be 1.1 × 10^?9 cm²/s.     

Holographic grating formation in SiO2 nanoparticle-dispersed PQ-PMMA photopolymer

The holographic recording and grating formation dynamics in SiO₂ nanoparticle-dispersed PQ-PMMA photopolymer are investigated theoretically and experimentally. It has demonstrated a possibility to improve the refractive index modulation by doping inorganic nanoparticles into the polymer matrix. During exposure the nonlinear dependence γ of polymerization rate on the incident intensity is elevated and therefore faster grating formation rate is obtained in SiO₂ nanoparticle-dispersed photopolymer. Mutual diffusion dynamics as dark diffusional enhancement mechanism after exposure is analyzed and simulated by mutual diffusion model. The maximum of mutual diffusion coefficient with the order of magnitude 10^?16 m²/s is extracted. This study can provide a significant foundation for improving the properties of the polymer using inorganic nanoparticles as dopants.     

Nonlinear Model of Record and Readout of Holographic Transmission Diffraction Gratings in Absorbent Photopolymers. Part I. Theoretical Analysis

In the present study, record and readout of holographic transmission diffraction gratings in photopolymer media are investigated with allowance for an arbitrary degree of nonlinearity of photopolymerization, contrast of interference patterns, and absorption and arbitrary relative contributions of polymerization and diffusion recording mechanisms. A theoretical model of (N + 1) 3-D harmonics of the refractive index grating, based on a solution of the coupled kinetic photopolymerization equations, allows the time dynamics of harmonic amplitudes, 3-D refractive index profile, diffraction efficiency, and angular selectivity of the recorded gratings to be investigated. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 5, pp. 56–63, May, 2005.     

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.     

High fidelity radiative heat transfer models for high-pressure laminar hydrogen–air diffusion flames

Radiative heat transfer is studied numerically for high-pressure laminar H₂–air jet diffusion flames, with pressure ranging from 1 to 30 bar. Water vapour is assumed to be the only radiatively participating species. Two different radiation models are employed, the first being the full spectrum k-distribution model together with conventional Radiative Transfer Equation (RTE) solvers. Narrowband k-distributions of water vapour are calculated and databased from the HITEMP 2010 database, which claims to retain accuracy up to 4000 K. The full-spectrum k-distributions are assembled from their narrowband counterparts to yield high accuracy with little additional computational cost. The RTE is solved using various spherical harmonics methods, such as P₁, simplified P₃ (SP₃) and simplified P₅ (SP₅). The resulting partial differential equations as well as other transport equations in the laminar diffusion flames are discretized with the finite-volume method in OpenFOAM^®. The second radiation model is a Photon Monte Carlo (PMC) method coupled with a line-by-line spectral model. The PMC absorption coefficient database is derived from the same spectroscopy database as the k-distribution methods. A time blending scheme is used to reduce PMC calculations at each time step. Differential diffusion effects, which are important in laminar hydrogen flames, are also included in the scalar transport equations. It was found that the optically thin approximation overpredicts radiative heat loss at elevated pressures. Peak flame temperature is less affected by radiation because of faster chemical reactions at high pressures. Significant cooling effects are observed at downstream locations. As pressure increases, the performance of RTE models starts to deviate due to increased optical thickness. SP_N models perform only marginally better than P₁ because P₁ is adequate except at very high pressure.     

Dynamic analysis of holographic gratings in amulti-wavelength visible light sensitive photopolymer

A dynamic theoretical model of photochemistry and hologram formation in holographic photopolymer is established, and the dynamic development process of holographic gratings in the photopolymer is discussed with the model. A novel multi-wavelength visible light sensitive photopolymer for holographic storage is prepared. The influence of exposure wavelength on holographic storage characteristics is analysed. By fitting the experimental data of transmittance and diffraction efficiency to a function of time with different exposure intensities and wavelengths, the variations of dynamic parameters of photochemistry and photopolymerization diffusion are presented.     

Electrochemistry in tetrahydrofuran and at low temperature: protocol,procedures and methods

This review describes the protocol, procedures and methods for electrochemical studies in THF and at low temperature that have been developed in the course of the last 5 years in our laboratory. Electrochemical studies in THF benefit from a large accessible potential window. In practice, it is however necessary to avoid the presence of humidity in the electrochemical cell. A specific reference electrode had to be designed for those measurements. Microelectrodes, the voltammetric response of which is negligibly affected by the resistivity of the medium, were preferred to macroelectrodes. Moreover, a methodology has been developed for the quantitative analysis of both voltammetric and chronoamperometric curves obtained for the microelectrodes. The fitting of chronoamperometric measurements using the Shoup and Szabo's expression allows us to estimate the diffusion coefficient of the substrate. The modelling of the cyclic voltammograms measured over a large range of scan rates allows the confirmation of the diffusion coefficient of the substrate D_A, the determination of the diffusion coefficient of the electrogenerated molecule D_B, of the formal potential E, of the transfer coefficient α and of the standard heterogeneous rate constant for the electron transfer k₀. Typically, systems are investigated at temperatures ranging from room temperature to 192 K. Parameters obtained at various temperatures are used to extract, through Arrhenius plots, the activation energies both for the diffusion coefficient E_A(D) and for the electron transfer reaction E_A(k₀). Copyright © 2009 John Wiley & Sons, Ltd.     

Nonlinear model of sequential recording of superimposed holographic gratings in photopolymer composites with allowance for the self-diffraction from spatial harmonics

The problems of sequential recording of superimposed holographic diffraction structures of transmission and reflection types in photopolymer composites have been investigated taking into account an arbitrary degree of photopolymerization nonlinearity and the interference pattern contrast at an arbitrary ratio of the photopolymerization and diffusion mechanisms of recording and self-diffraction processes. A theoretical model for N superimposed phase diffraction structures has been constructed by solving interrelated kinetic equations of photopolymerization for H + 1 spatial harmonics of each diffraction structure. This approach makes it possible to investigate the temporal dynamics of the harmonic amplitudes, spatial profile, diffraction efficiency, and angular selectivity of recorded gratings. The model proposed takes into account the diffraction of recording beams from the first harmonic of the ith grating during formation of the (i + 1)th grating.     

Photopolymerization in the Fullerene Layers of the Molecular Donor–Acceptor Complex {Pt(nPr2dtc)2} · (C60)2

We measured Raman spectra in crystals of molecular donor–acceptor fullerene complexes {Me(nPr₂dtc)₂} · (C₆₀)₂ (Me = Ni, Cu, Pt). In the spectra of the {Pt(nPr₂dtc)₂} · (C₆₀)₂ complex under prolonged irradiation with a laser with λ = 532 nm, characteristic changes in the photopolymerization of fullerene are observed, associated with the splitting of degenerate phonon Hg modes and softening of Ag modes of the C₆₀ molecule. The kinetics of photopolymerization under conditions of weak irradiation at room temperature is studied. It was found that thermal destruction of the photopolymer with increasing temperature leads to a decrease in its concentration in the final photopolymerization product. The kinetics of thermal destruction is described by the Arrhenius equation, with the activation energy E_A of (0.68 ± 0.03) eV; the dimers are destructed to a concentration of 1% within 15 min at ~114°C.