Microscopic theory of chemical-reaction rate

In this paper we deduce the formulae for rate-constant of microreaction with high resolving power of energy from the time-dependent Schrdinger equation for the general case when there is a depression on the reaetional potential surface (when the depression is zero in depth, the case is reduced to that of Eyring). Based on the assumption that Bolzmann distribution is appropriate to the description of reactants, the formula for the constant of macrorate in a form similar to Eyring's is deduced and the expression for the coefficient of transmission is given. When there is no depression on the reactional potential surface and the coefficient of transmission does not seriously depend upon temperature, it is reduced to Eyring's. Thus Eyring's is a special case of the present work.

Rayleigh-Marangoni-Bénard Convective Instability

The Rayleigh-Marangoni-Benard convective instability (R-M-B instability) and flow patterns in the two-layer system of silicon oil 10cSt and Fluorinert FC70 liquids are studied theoretically and experimentally. Both linear instability analysis and 2D numerical simulation (A=L/H=10) were performed to study the influence of thermocapillary force on the convective instability of the two-layer system. Time-dependent oscillations arising at the onset of convection were investigated in a larger various range of two-layer depth ratios (Hr=H1/H2) from 0.2 to 5.0 for different total depth less than 12mm. Our results are different from the previous study on the Rayleig-B閚ard instability and show the strong effects of thermocapillary force at the interface on the time-dependent oscillations at the onset of instability convection. Primary experimental results of the critical instability parameters and the convective structure in the R-M-B convection have been obtained by using the digital particle image velocimetry (DPIV) system, and a good agreement in comparison with the results of numerical simulation was obtained.

Oscillatory Instabilities of Two-Layer Rayleigh-Marangoni-Benard Convection

The Rayleigh-Marangoni-Benard convective instability (R-M-B instability) in the two-layer systems such as Silicone oil (10cSt)/Fluorinert (FC70) and Silicone oil (2cSt)/water liquids are studied. Both linear instability analysis and nonlinear instability analysis (2D numerical simulation) were performed to study the influence of thermocapillary force on the convective instability of the two-layer system. The results show the strong effects of thermocapillary force at the interface on the time-dependent oscillations at the onset of instability convection. The secondary instability phenomenon found in the real two-layer system of Silicone oil over water could explain the difference in the comparison of the Degen's experimental observation with the previous linear stability analysis results of Renardy et al.

Fault-tolerant almost exact state transmission

We show that a category of one-dimensional XY-type models may enable high-fidelity quantum state transmissions, regardless of details of coupling configurations. This observation leads to a fault-tolerant design of a state transmission setup. The setup is fault-tolerant, with specified thresholds, against engineering failures of coupling configurations, fabrication imperfections or defects, and even time-dependent noises. We propose an experimental implementation of the fault-tolerant scheme using hard-core bosons in one-dimensional optical lattices.

An Improved CE/SE Scheme for Numerical Simulation of Gaseous and Two-Phase Detonations

A new structure of solution elements and conservation elements based on rectangular mesh was pro- posed and an improved space-time conservation element and solution element (CE/SE) scheme with sec- ond-order accuracy was constructed. Furthermore, the application of improved CE/SE scheme was extended to detonation simulation. Three models were used for chemical reaction in gaseous detonation. And a two-fluid model was used for two-phase (gas–droplet) detonation. Shock reflections were simu- lated by the improved CE/SE scheme and the numerical results were compared with those obtained by other different numerical schemes. Gaseous and gas–droplet planar detonations were simulated and the numerical results were carefully compared with the experimental data and theoretical results based on C–J theory. Mach reflection of a cellular detonation was also simulated, and the numerical cellular pat- terns were compared with experimental ones. Comparisons show that the improved CE/SE scheme is clear in physical concept, easy to be implemented and high accurate for above-mentioned problems.

地震作用下大型升船机结构的时变动力可靠度

利用三维有限元方法对三峡升船机塔柱结构的动力学特性及随机地震响应进行了计算分析,结果表明塔柱结构柔度较大,其项部节点随机地震位移响应为中宽带过程.在此基础上,采用首次超越破坏机制,以塔柱结构顶部典型位置的位移限值为可靠度界限,对设计地震烈度下升船机塔柱结构的时变动力可靠度进行了计算分析,得到了塔柱结构设计基准期内的时变动力可靠度,并讨论了可靠度界限值的随机性对结构抗震时变可靠度计算结果的影响,建议升船机结构抗震可靠度计算模型采用Markov过程假定.该文可为升船机结构设计及安全运行提供必要的参考.

Effects of anode temperature on working characteristics and performance of a low power arcjet thruster

An arc-heated thruster of 130–800 W input power is tested in a vacuum chamber at pressures lower than 20 Pa with argon or H2–N2 gas mixture as propellant. The time-dependent arc voltage-current curve, outside-surface temperature of the anode nozzle and the produced thrust of the firing arcjet thruster are measured in situ simultaneously, in order to analyze and evaluate the dependence of thruster working characteristics and output properties, such as specific impulse and thrust efficiency, on nozzle temperature.

Nonexistence of looping trajectories in hydromagnetic waves of finite amplitude. Breaking of waves in a cold collision-free plasma in a magnetic field. On stabilities of periodic waves in a cold collision-free plasma in a magnetic field.

This dissertation consists of three parts. In Part I, it is shown that looping trajectories cannot exist in finite amplitude stationary hydromagnetic waves propagating across a magnetic field in a quasi-neutral cold collision-free plasma. In Part II, time-dependent solutions in series expansion are presented for the magnetic piston problem, which describes waves propagating into a quasi-neutral cold collision-free plasma, ensuing from magnetic disturbances on the boundary of the plasma. The expansion is equivalent to Picard's successive approximations. It is then shown that orbit crossings of plasma particles occur on the boundary for strong disturbances and inside the plasma for weak disturbances. In Part III, the existence of periodic waves propagating at an arbitrary angle to the magnetic field in a plasma is demonstrated by Stokes expansions in amplitude. Then stability analysis is made for such periodic waves with respect to side-band frequency disturbances. It is shown that waves of slow mode are unstable whereas waves of fast mode are stable if the frequency is below the cutoff frequency. The cutoff frequency depends on the propagation angle. For longitudinal propagation the cutoff frequency is equal to one-fourth of the electron's gyrofrequency. For transverse propagation the cutoff frequency is so high that waves of all frequencies are stable.

Verification of a scaling law in few-cycle laser pulses

The scaling law of photoionization in few-cycle laser pulses is verified in this paper. By means of numerical solution of time-dependent Schrodinger equation, the photoionization and the asymmetry degree of photoionization of atoms with different binding potential irradiated by various laser pulses are studied. We find that the effect of increasing pulse intensity is compensated by deepening the atomic binding potential. In order to keep the asymmetric photoionization unchanged, if the central frequency of the pulse is enlarged by k times, the atomic binding potential should also be enlarged by k times, and the laser intensity should be enlarged by k(3) times. (c) 2005 Optical Society of America.

脉冲啁啾对于阿秒脉冲的影响

采用单电子近似和软核势模型，通过数值求解一维含时薛定谔方程，理论研究了当脉冲分别带有正、负啁啾的情况下所产生的阿秒脉冲，分析了不同脉冲啁啾特性对阿秒脉冲的强度和宽度的影响，研究结果表明，无论是正啁啾还是负啁啾，随着啁啾量的增加，都将使激光脉冲由产生单个阿秒脉冲趋向于产生阿秒脉冲链，正啁啾和负啁啾对于阿秒脉冲宽度的影响是不同的，负啁啾对于阿秒脉冲宽度影响很小，适当的负啁啾有利于缩小阿秒脉冲的宽度；而正啁啾脉冲产生的阿秒脉冲较无啁啾时展宽，且随着啁啾量的增加，其阿秒脉冲宽度迅速增大。

μ^-子催化核聚变中强脉冲激光对介原子μ^3He的电离

数值求解了一维含时的Schroedinger方程，研究了μ子催化核聚变反应中激光强度和波长对介原子μ^3He电离的影响．发现当激光强度为10^19-10^23W/cm^2量级时，介原子μ^3He有2．7％左右的电离率；当激光强度达到6．0×10^24W/cm^2时，对介原子μ^3He有显著的电离，并且电离率随着激光的强度、波长而递增，进而会有效提高μ子的催化效率．

双色激光场中激光强度和脉宽对线性多原子分子离子电离的影响

利用强激光场电离和离解分子来研究分子激发态的波包结构是强场物理的重要研究方向。利用短时指数传播子对称分割法和快速傅里叶变换技术。数值求解了一维含时Schr（oe）dinger方程，探讨了双色激光场中激光的基波和谐波强度之间的不同配比以及脉宽对线性多原子分子离子电离的影响。理论计算结果表明：基波和谐波的相对相位为π时，尽管随着激光的基波和谐波强度之间配比的变化，电离几率随原子间距变化的趋势基本保持不变，但在一定的激光基波强度下(1．2×10^13～1．2×10^15W／cm^2)，激光基波强度的变化可以明显

极紫外阿秒脉冲在高次谐波产生过程中引起的非偶极效应

当红外强激光和极紫外（XUV）阿秒脉冲共同作用于原子分子时，电离出去的电子通常会吸收和辐射激光光子而发生能量扩展．讨论了由于XUV阿秒脉冲的短波长与扩展后的电子波包尺度可相比拟时在高次谐波产生过程中引起的非偶极效应．采用彤作为模型分子，并把分子轴置于激光场的传播方向，通过解二维含时薛定谔方程并比较考虑非偶极效应和采用偶极近似两种方法计算得到的结果，两者相比，前者的谐波强度降低，谐波频率向低级次稍有移动，电子能谱的能带内出现了更多的光电子峰．在相同的光电子能量处，两种方法计算得到的信号强度相差2—5倍．并且

Nonstationary response of structures and its application to earthquake engineering

This thesis presents a simplified state-variable method to solve for the nonstationary response of linear MDOF systems subjected to a modulated stationary excitation in both time and frequency domains. The resulting covariance matrix and evolutionary spectral density matrix of the response may be expressed as a product of a constant system matrix and a time-dependent matrix, the latter can be explicitly evaluated for most envelopes currently prevailing in engineering. The stationary correlation matrix of the response may be found by taking the limit of the covariance response when a unit step envelope is used. The reliability analysis can then be performed based on the first two moments of the response obtained.

The method presented facilitates obtaining explicit solutions for general linear MDOF systems and is flexible enough to be applied to different stochastic models of excitation such as the stationary models, modulated stationary models, filtered stationary models, and filtered modulated stationary models and their stochastic equivalents including the random pulse train model, filtered shot noise, and some ARMA models in earthquake engineering. This approach may also be readily incorporated into finite element codes for random vibration analysis of linear structures.

A set of explicit solutions for the response of simple linear structures subjected to modulated white noise earthquake models with four different envelopes are presented as illustration. In addition, the method has been applied to three selected topics of interest in earthquake engineering, namely, nonstationary analysis of primary-secondary systems with classical or nonclassical dampings, soil layer response and related structural reliability analysis, and the effect of the vertical components on seismic performance of structures. For all the three cases, explicit solutions are obtained, dynamic characteristics of structures are investigated, and some suggestions are given for aseismic design of structures.

Studies of phonon anharmonicity in solids

Today our understanding of the vibrational thermodynamics of materials at low temperatures is emerging nicely, based on the harmonic model in which phonons are independent. At high temperatures, however, this understanding must accommodate how phonons interact with other phonons or with other excitations. We shall see that the phonon-phonon interactions give rise to interesting coupling problems, and essentially modify the equilibrium and non-equilibrium properties of materials, e.g., thermodynamic stability, heat capacity, optical properties and thermal transport of materials. Despite its great importance, to date the anharmonic lattice dynamics is poorly understood and most studies on lattice dynamics still rely on the harmonic or quasiharmonic models. There have been very few studies on the pure phonon anharmonicity and phonon-phonon interactions. The work presented in this thesis is devoted to the development of experimental and computational methods on this subject.

Modern inelastic scattering techniques with neutrons or photons are ideal for sorting out the anharmonic contribution. Analysis of the experimental data can generate vibrational spectra of the materials, i.e., their phonon densities of states or phonon dispersion relations. We obtained high quality data from laser Raman spectrometer, Fourier transform infrared spectrometer and inelastic neutron spectrometer. With accurate phonon spectra data, we obtained the energy shifts and lifetime broadenings of the interacting phonons, and the vibrational entropies of different materials. The understanding of them then relies on the development of the fundamental theories and the computational methods.

We developed an efficient post-processor for analyzing the anharmonic vibrations from the molecular dynamics (MD) calculations. Currently, most first principles methods are not capable of dealing with strong anharmonicity, because the interactions of phonons are ignored at finite temperatures. Our method adopts the Fourier transformed velocity autocorrelation method to handle the big data of time-dependent atomic velocities from MD calculations, and efficiently reconstructs the phonon DOS and phonon dispersion relations. Our calculations can reproduce the phonon frequency shifts and lifetime broadenings very well at various temperatures.

To understand non-harmonic interactions in a microscopic way, we have developed a numerical fitting method to analyze the decay channels of phonon-phonon interactions. Based on the quantum perturbation theory of many-body interactions, this method is used to calculate the three-phonon and four-phonon kinematics subject to the conservation of energy and momentum, taking into account the weight of phonon couplings. We can assess the strengths of phonon-phonon interactions of different channels and anharmonic orders with the calculated two-phonon DOS. This method, with high computational efficiency, is a promising direction to advance our understandings of non-harmonic lattice dynamics and thermal transport properties.

These experimental techniques and theoretical methods have been successfully performed in the study of anharmonic behaviors of metal oxides, including rutile and cuprite stuctures, and will be discussed in detail in Chapters 4 to 6. For example, for rutile titanium dioxide (TiO₂), we found that the anomalous anharmonic behavior of the B_1g mode can be explained by the volume effects on quasiharmonic force constants, and by the explicit cubic and quartic anharmonicity. For rutile tin dioxide (SnO₂), the broadening of the B_2g mode with temperature showed an unusual concave downwards curvature. This curvature was caused by a change with temperature in the number of down-conversion decay channels, originating with the wide band gap in the phonon dispersions. For silver oxide (Ag₂O), strong anharmonic effects were found for both phonons and for the negative thermal expansion.