晶格失配对异质外延超薄膜生长中成核特性的影响

利用动力学蒙特卡罗方法模拟了异质外延超薄膜生长中的成核过程.研究了薄膜与衬底的晶格失配对超薄膜生长中成核密度、平均核尺寸、标度关系及生长模式的影响.结果发现产生压（张）应变的晶格负（正）失配使生长过程更早（迟）从成核区进入过渡区，失配越大，这一效应越明显.在相同的沉积条件下，负失配导致超薄膜形成较低的成核密度与较大的平均核尺寸，而正失配则相反.成核密度满足标度关系Ns≈(F/D)χ，随着失配度从-0.04增加到0.02，标度系数χ从0.37逐渐减小到0.33，对应超薄膜生长过程从包含二聚体扩散模式转变到无 关键词： 薄膜生长 成核 晶格失配 蒙特卡罗模拟     

Cl/HN3/I2全气相化学激光体系的化学动力学模拟计算

 对Cl/HN₃/I₂产生NCl(a)/I激光的过程进行了化学动力学计算，主要考察了Cl,HN₃和I₂的初始粒子数密度及其配比对小信号增益系数的影响。结果发现,当温度为400K, 初始Cl粒子数密度为1×10¹⁵，1×10¹⁶和1×10¹⁷cm^-3时,小信号增益系数分别达到1.6×10^-4,1.1×10^-3和1.1×10^-2cm^-1，获得最佳小信号增益系数的HN₃和I₂的初始粒子数密度分别为初始Cl粒子数密度的1～2倍和2%～4%。同时，对Cl，HN₃和I₂配比对小信号增益系数和增益持续时间的影响进行了讨论。     

19.6nm波长类氖锗X光激光光源理论模拟

 波长19.6nm的类氖锗X光激光适合作为诊断激光等离子体界面不稳定性的光源。用经过实验检验的系列程序对预-主短脉冲驱动类氖锗进行了系统的优化设计和理论分析。采用2%~3%的预脉冲强度，6~8ns的预-主脉冲时间间隔，在4×10¹³W/cm²功率密度驱动下, 波长19.6nm增益区的宽度可以超过60μm，增益区的维持时间可以达到90ps。对于16mm长的平板靶，增益系数可达11.8/cm；弯曲靶增益系数可达13.3/cm；单靶小增益长度积可达21.3，单靶就可以获得饱和增益。采用双靶对接，其小讯号增益可达38.4，可以获得深度饱和增益，能满足应用演示所需的X光激光光源。     

超短脉冲超强激光与固体靶相互作用中高能离子的产生

 用2D3V PIC粒子模拟方法得到了超短脉冲超强激光与固体靶相互作用中高能离子产生的图像，并对其机理进行了研究。在靶前后表面都观察到了高能离子的产生，并诊断了离子能谱。模拟结果表明，在靶前表面所产生的高能离子，角分布较大，在向靶内输运过程中会损失能量；在靶后表面产生的高能离子，定向性很好，能获得很高的能量。模拟得到的离子能量和实验观测结果在量级上相符。     

Studies on the Adsorption of Asymmetrical Triblock Copolymers by Scheutjens-Fleer Theory and Monte Carlo Simulation

The adsorption of asymmetrical triblock copolymers from a non-selective solvent on solid surface has been studied by using Scheutjens-Fleer mean-field theory and Monte Carlo simulation method on lattice model. The main aim of this paper is to provide detailed computer simulation data, taking A8-kB20Ak as a key example, to study the influence of the structure of copolymer on adsorption behavior and make a comparison between MC and SF results. The simulated results show that the size distribution of various configurations and density-profile are dependent on molecular structure and adsorption energy. The molecular structure will lead to diversity of adsorption behavior. This discrepancy between different structures would be enlarged for the surface coverage and adsorption amount with increasing of the adsorption energy. The surface coverage and the adsorption amount as well as the bound fraction will become larger as symmetry of the molecular structure becomes gradually worse. The adsorption layer becomes thicker with increasing of symmetry of the molecule when adsorption energy is smaller but it becomes thinner when adsorption energy is higher. It is shown that SF theory can reproduce the adsorption behavior of asymmetrical triblock copolymers. However, systematic discrepancy between the theory and simulation still exists.The approximations inherited in the mean-filed theory such as random mixing and the allowance of direct back folding may be responsible for those deviations.     

高速色散补偿系统中喇曼放大器性能研究

利用喇曼放大器的非线性偏微分耦合方程组,对带喇曼放大器的色散补偿系统进行了仿真,并与传统的仿真方法进行了比较.结果表明:在色散完全补偿系统中,当传输速率较高时,忽略色散后的传统仿真方法的结果,与采用色散补偿技术后使整个系统色散为零的仿真结果有一定偏差,此时不能忽略色散的作用.还对前补偿系统和后补偿系统进行了研究,利用Q值性能判别法,分别得到了信号光脉冲的最佳占空比和最佳脉冲阶数.     

电站锅炉系统性能仿真模型的建立

1引言根据热力学第二定律，燃料中的化学拥将近一半损失在锅炉的燃烧与传热过程中。因此，优化锅炉性能对降低整个火电机组的煤耗率具有明显效果。完整的锅炉系统由磨煤机、送风机、一次风机、弓讯机、炉膛、汽包、过热器、再热器、省煤器、空气预热器等单元组成，这些单元之间的联结错综复杂。本文建立了锅炉系统中通用单元的性能模型，并在此基础上，对锅炉系统的结构特点进行了分析，利用过程系统工程中的序贯模块法建立了整个锅炉系统的性能模型。对单元的划分、回路的切断及断裂流股的收敛与迭代策略提出了自己的观点。最后根据生产厂…     

非共沸制冷剂R417A在水平光滑管内的沸腾传热

应用一种快速、准确的隐式格式迭代数值计算方法 ,对非共沸制冷剂 R41 7A在水平光滑管内的蒸发过程进行了数值模拟。通过应用纯质的传热公式计算后与实验值相比较 ,数值计算结果高于实验值。     

Champ de vitesse dans un échangeur à vortex en régime turbulentHeat exchanger velocity field with turbulent inlet condition

We consider the isothermal flow through a cylindrical flat chamber, a model of some particular heat exchanger, for which LDV measurements and a numerical simulation have been performed. Experimental results show the establishment of an important vortex zone, the secondary flow extending all along the chamber radius. This observation leads to an expected significant increase of the fluid mixing. Results issued from the numerical simulation appear to be in close agreement with experimental data. Nevertheless, the k–ε model used here must be improved to obtain a better approach near the vortex centre. To cite this article: S. Petitot et al., C. R. Mecanique 330 (2002) 593–599.     

Quantitative Comparison of REAPDOR and TRAPDOR Experiments by Numerical Simulations and Determination of H–Al Distances in Zeolites

Quantitative H–Al distances in acid sites of two zeolites with MFI and IFR framework topology were obtained by numerical simulation of ¹H{²⁷Al} rotational echo adiabatic passage double resonance (REAPDOR) experiments. A ²⁷Al offset-dependent data set yields for each resolved ¹H NMR line a corresponding nuclear electric quadrupole coupling constant of the neighboring ²⁷Al site. This information is used for analyzing a second data set for on-resonance irradiation, where the dipolar evolution time (number of rotor cycles) was varied, to yield the ¹H–²⁷Al dipolar coupling constant. Numerical simulations indicate that the REAPDOR method does not depend significantly on the polar angles, defining the orientation of the electric field gradient tensor of ²⁷Al with respect to the Al–H dipolar vector. In contrast, the transfer of populations in double resonance sequence is sensitive to these angles, and it can be thus used to measure them.