螺旋线慢波结构高频特性的简化模拟方法

 利用3D电磁仿真软件HFSS中的Master/Slaver边界条件,基于螺旋线慢波结构的角向周期性,提出了一种改进的高频特性仿真方法。将具有3根夹持杆的螺旋线慢波结构的仿真模型从1个螺距的长度缩小到了1/3个螺距。仿真结果表明：采用改进后的模型,计算所得的相关高频特性参数与改进前传统模型所得结果基本一致,但是运算时间减少了至少3/4,且频率越高,计算时间上面的优势越大。     

Structure and dynamics of liquid MgO under high pressure

Microstructure, dynamics, and diffusion mechanism in liquid MgO have been studied by molecular dynamics simulation. Models consisting of 2000 atoms were constructed under a wide range of pressure and at a temperature of 3800 K. The local structure is analyzed through the coordination number distribution and topology statistics of coordination units (basic structural units) MgO _x (x=2, 3, 4, 5, 6, 7). As regards the structural dynamics, the nearest-neighbor atomic exchange among coordination units, spatially heterogeneous dynamics, clustering, and structural stability (lifetime of basic structural units) are investigated in detail. Investigation of structural dynamics allows us to gain insight into various important atomic (molecular) properties and to clarify the diffusion mechanism in liquid MgO under high pressure.     

An ab initio molecular dynamics study of iron phases at high pressure and temperature

The crystal structure of iron, the major component of the Earth's inner core (IC), is unknown for the IC high pressure (P; 3.3-3.6 Mbar) and temperature (T; 5000-7000 K). There is mounting evidence that the hexagonal close-packed (hcp) phase of iron, stable at the high P of the IC and a low T, might be unstable under the IC conditions due to the impact of high T and impurities. Experiments at the IC P and T are difficult and do not provide a conclusive answer as regards the iron stability at the pressure of the IC and temperatures close to the iron melting curve. Recent theory provides contradictory results regarding the nature of the stable Fe phase. We investigated the possibility of body-centered cubic (bcc) phase stabilization at the P and T in the vicinity of the Fe melting curve by using ab initio molecular dynamics. Thermodynamic calculations, relying on the model of uncorrelated harmonic oscillators, provide nearly identical free energies within the error bars of our calculations. However, direct simulation of iron crystallization demonstrates that liquid iron freezes in the bcc structure at the P of the IC and T = 6000 K. All attempts to grow the hcp phase from the liquid failed. The mechanism of bcc stabilization is explained. This resolves most of the earlier confusion.     

一种简单高精度超声液位计系统的设计与实现

介绍了超声时延法测距的基本原理,设计并实现了一种基于DSP的超声液位计系统,改进国内同类产品精度和稳定度偏低的问题。利用选用的AD、DSP芯片特点,给出了一种简单高效率的超声换能器驱动电路和回波采集放大电路的实现方案;使用通用16位定点DSP芯片TMS320VC5502,实现测距算法,增强了后端数字信号处理能力;使用收发一体窄带超声换能器发射和接收超声信号,其中心频率20kHz,3dB带宽1kHz。实验结果表明,本系统测量范围为0.5～18m,测量精度可达到测量距离的0.5%。     

Spectroscopy of II–VI nanocrystals at high pressure and high temperature

We review experimental measurements of CdS, CdSe, and CdS_xSe_{1 − x} nanocrystals which address the properties and phase stability of both powder and embedded nanoparticles under extreme conditions. We address the high pressure phase transition of wurtzite or zincblende phase to the rock salt structure; the high temperature solid to liquid phase transition; and the homogeneous nucleation of nanoparticles in glass from dissolved reactants. We also review the use of high pressure optical measurements to study electronic states.     

The reassessment of the structural transition regions along the liquidus of Fe–Si alloys and a possible liquid–liquid structural transition in FeSi2 alloy

We reassessed the structural transition regions along the liquidus of Fe–Si alloys by using ab initio molecular dynamics simulation. Except for 50 at.% Si, structural transition compositions are found at both 30 at.% Si and 67 at.% Si (FeSi₂) which are eutectic alloys. We demonstrated that the liquid structure in the sub-region of 0～30 at.% Si is close-packed, and in the sub-region of 67～100 at.% Si liquid alloys have very open structure. From 30 at.% Si to 67 at.% Si, the close-packed structure gradually change into open one. These structure transition sub-regions are also supported by the formation enthalpy of liquid alloys. Furthermore, the predicted enthalpy change between 1585 K and 1873 K is so large that there is probably liquid–liquid transition with temperature at FeSi₂ alloy which is an important thermoelectric material. Discussions have been made on the materials phenomenon of several Fe–Si alloys based on the structural information.     

用分子动力学模拟甲烷水合物热激法分解

用分子动力学模拟方法研究甲烷水合物热激法分解，系统地研究注入340 K液态水的结构Ⅰ型甲烷水合物的分解机理.模拟显示水合物表层水分子与高温液态水分子接触获得热能，分子运动激烈，摆脱水分子间的氢键束缚，笼状结构被破坏.甲烷分子获得热能从笼中挣脱，向外体系扩散.热能通过分子碰撞从外层传递给内层水分子，水合物逐层分解.对比注入277K液态水体系模拟结果，得出热激法促进水合物分解. 关键词： 甲烷水合物 分子动力学模拟 热激法     

Molecular dynamics computation of clusters in liquid Fe–Al alloy

By means of constant pressure molecular dynamics (MD) simulation technique, a series of simulations of the Fe₅₀Al₅₀ alloy have been carried out. The atoms interact via semi-empirical n-body noncentral potential. The pair correlation functions and the pair analysis technique is applied to reveal the cluster evolution in the process of quick solidification. By using the bond orientation order parameters, we have measured both local and extended orientation symmetries for computer-generated models of dense liquid and glass. A lot of polyhedra in liquid system, for example, icosahedra, are also obtained. In order to test the reliance of the computation results, corresponding X-ray diffraction experiments have been performed on the material.     

同轴慢波结构相对论高功率微波产生器理论分析

 推导了同轴波导的空间电荷限制流，其值大于圆波导的空间电荷限制流。因此在阴极电势和束流相等的情况下，同轴波导中的束流具有更高的动能，同轴器件有可能获得更高的微波转换效率。理论推导出同轴慢波结构中考虑束流空间电荷影响的色散方程，利用Matlab进行了编程求解。不考虑束流空间电荷影响时，编程计算结果与Superfish模拟结果一致。由考虑束流空间电荷影响的色散方程数值计算结果，可知文献中提出的同轴慢波结构相对论高功率微波产生器工作在准TEM模的π模，频率为7.67 GHz，峰值时间增长率较高，电子束损失的能量与其初始能量之比为34%。这些结果均与文献中的数值模拟结果一致。同时理论分析说明该种器件无论在能量转换效率，还是在产生微波脉冲的上升时间上均具有优势。     

基于液晶可调谐滤波技术的动态增益均衡器研究

提出了一种基于液晶技术的新型可调谐滤波器结构,详细介绍了这种新型液晶可调谐滤波器的结构及其工作原理,用琼斯矩阵法推导出其光传输矩阵,得出了其光透过率表达式,并在数值上进行了仿真,得出了其幅度与相位的调制特性.同时分析了采用这种液晶可调谐滤波器八级级联组成动态增益均衡器的遗传算法优化仿真结果.利用优化得出的参数值,对该动态增益均衡器进行了实验,得出了DGE完整的光增益透过谱,实验结果与理论分析相吻合.     

Glass formation and local structure evolution in rapidly cooled PdNi alloy melt under high pressure

Using molecular-dynamics simulation, investigations of the local structure under high pressure and the glass formation in the PdNi alloy melt under high pressure are performed. The critical cooling rates for glass formation are reduced apparently with pressure. With increasing of pressure, a more compacted local structure with more ideal icosahedra than defected icosahedra is obtained, which may be one of the main factors for the contribution of the high pressure to the glass formation.     

同轴慢波结构相对论高功率微波产生器初步实验研究

 对一种同轴慢波结构相对论高功率微波产生器进行了初步的实验研究。利用数值模拟优化得到的结构，建立了实验装置。初步实验结果表明：该种器件具有微波产生效率高的优点，在实验系统并没有达到优化状态的情况下得到的微波转换效率达28%，峰值功率约为1.3 GW。微波频率基本不随二极管电压变化，约为7.7 GHz，这与文献中数值模拟给出的结果一致。     

Load characteristics of high power sandwich piezoelectric ultrasonic transducers

Based on the equivalent circuit theory, the load characteristics of high power piezoelectric ultrasonic sandwich transducers are studied. Two types of loads are studied. One is liquid load as in ultrasonic cleaning, and the other is solid load as in ultrasonic drilling and machining. The effect of load and structure of the transducer on the resonance frequency of the transducer is analyzed. It is shown that the effect of load on the resonance frequency of sandwich transducers with different structures is different. For liquid load as in ultrasonic cleaning, the effect of the load on the resonance frequency of the sandwich transducer with symmetrical structure is the largest. It is the smallest for the transducer with its displacement node in the back metal cylinder. For solid load as in ultrasonic drilling and machining, the effect of the load on the resonance frequency of the sandwich transducer with its displacement node in the front metal cylinder is the largest. It is also the smallest for the transducer with its displacement node in the back metal cylinder. On the other hand, for some applications, such as ultrasonic drilling, when the lateral dimension of the tool is much less than that of the transducer, its effect on the resonance frequency of the transducer is small. The conclusions are useful in designing vibrating systems for different ultrasonic applications.     

Theoretical and computer simulation study of density fluctuations in liquid binary alloys

The dynamical properties of liquid alloys are investigated by means of memory function equations and molecular-dynamics simulation. A simple model for the second-order memory function in a binary liquid, based on Mori's memory function formalism, is proposed and applied in numerical calculations of the time correlation functions and dynamic structure factor of liquid K_0.7Cs_0.3 and K_0.3Cs_0.7 alloys. Obtained results are discussed in comparison with the results of computer simulations. Received: 27 February 1998 / Revised: 24 July 1998 / Accepted: 27 July 1998     

GPU-accelerated molecular dynamics simulation for study of liquid crystalline flows

We have developed a GPU-based molecular dynamics simulation for the study of flows of fluids with anisotropic molecules such as liquid crystals. An application of the simulation to the study of macroscopic flow (backflow) generation by molecular reorientation in a nematic liquid crystal under the application of an electric field is presented. The computations of intermolecular force and torque are parallelized on the GPU using the cell-list method, and an efficient algorithm to update the cell lists was proposed. Some important issues in the implementation of computations that involve a large number of arithmetic operations and data on the GPU that has limited high-speed memory resources are addressed extensively. Despite the relatively low GPU occupancy in the calculation of intermolecular force and torque, the computation on a recent GPU is about 50 times faster than that on a single core of a recent CPU, thus simulations involving a large number of molecules using a personal computer are possible. The GPU-based simulation should allow an extensive investigation of the molecular-level mechanisms underlying various macroscopic flow phenomena in fluids with anisotropic molecules.     

壳层模型分子动力学在CaO研究中的应用

利用壳层分子动力学方法结合有效的对势,研究了高压条件下CaO的熔化曲线。研究表明,分子动力学模拟结果精确地再现了广泛压强范围内CaO的状态方程。研究中考虑了分子动力学模拟熔化存在的过热现象,通过晶体的现代熔化理论,对CaO的分子动力学模拟熔化温度进行了修正,获得了高温高压下CaO正确的熔化温度。因此,常压下引入壳层模型的分子动力学为研究物质熔化提供了一个很好的方法,这种方法可进一步推广到其它物质的高压熔化研究中。     

强流直线感应加速器束流智能调谐系统设计

 介绍了正在研究设计的调谐强流电子束束心轨迹的计算机智能系统。根据目前正在设计建造的 “神龙一号”加速器束流输运环境，为抑制束心螺旋运动，适应束输运磁场元件无散热装置，调谐过程中应尽量减少实验次数，智能调谐方法主要采用数值模拟和计算机克隆调谐和人工调谐相结合。以束心轨迹的数值模拟为基础，对束心位置调谐过程中的核心部分二极场调谐磁元件的调谐特性曲线进行了数值模拟，并与实验获得的调谐特性曲线进行了比较。获得了数值模拟和实验的初步结果。     

高温下钙蒙脱石膨胀特性的分子动力学模拟

高温下蒙脱石的膨胀特性在核废料深部封存、二氧化碳封存及页岩气开发等应用中有着重要影响,但相关机理尚不明确.本工作使用分子动力学模拟为技术手段计算5 MPa和298—500 K等条件下,1.40—4.00 nm晶面间距(d)的一系列饱和钙蒙脱石的膨胀压力.以模拟所得的数值结果为依据,基于水化效应、双电层效应和离子关联效应等模型推演膨胀压力随温度与d的变化规律,并与相应的实验数据进行对比.模拟结果表明,当d较小时,因为高温会弱化水化力的强度,钙蒙脱石膨胀压力震荡的幅度降低,同时水化力作用的d的范围减小.当d较大时,因为高温强化离子关联效应,膨胀压力降低,同时双电层力的作用的d的范围增加.在较高温度和较大d时,膨胀压力为收缩力,阻碍膨胀.这些膨胀压力的变化规律与前期钠蒙脱石体系的研究类似.然而,通过对比两种蒙脱石体系的模拟结果,发现两种体系存在显著的差异—钙蒙脱石比钠蒙脱石更难膨胀到较大的d.此模拟结果与前人实验观测的结果相符.我们进一步将此差异归于钙蒙脱石的离子关联效应要远大于钠蒙脱石.有别于分子模拟中对于离子关联效应的精确描述,连续化的Poisson-Boltzmann方程因为忽略了离子关联效应,从而无法表达出与两种体系模拟结果都相吻合的膨胀压力变化规律.     

高温下钙蒙脱石膨胀特性的分子动力学模拟

高温下蒙脱石的膨胀特性在核废料深部封存、二氧化碳封存及页岩气开发等应用中有着重要影响,但相关机理尚不明确.本工作使用分子动力学模拟为技术手段计算5 MPa和298—500 K等条件下,1.40—4.00 nm晶面间距(d)的一系列饱和钙蒙脱石的膨胀压力.以模拟所得的数值结果为依据,基于水化效应、双电层效应和离子关联效应等模型推演膨胀压力随温度与d的变化规律,并与相应的实验数据进行对比.模拟结果表明,当d较小时,因为高温会弱化水化力的强度,钙蒙脱石膨胀压力震荡的幅度降低,同时水化力作用的d的范围减小.当d较大时,因为高温强化离子关联效应,膨胀压力降低,同时双电层力的作用的d的范围增加.在较高温度和较大d时,膨胀压力为收缩力,阻碍膨胀.这些膨胀压力的变化规律与前期钠蒙脱石体系的研究类似.然而,通过对比两种蒙脱石体系的模拟结果,发现两种体系存在显著的差异—钙蒙脱石比钠蒙脱石更难膨胀到较大的d.此模拟结果与前人实验观测的结果相符.我们进一步将此差异归于钙蒙脱石的离子关联效应要远大于钠蒙脱石.有别于分子模拟中对于离子关联效应的精确描述,连续化的Poisson-Boltzmann方程因为忽略了离子关联效应,从而无法表达出与两种体系模拟结果都相吻合的膨胀压力变化规律.     

高效液相色谱分析叔丁基氯苄含量

建立了叔丁基氯苄的反相高效液相色谱分析方法.采用C18柱,流动相为甲醇和水,波长为230nm。方法的相对标准偏差为0.36%,平均回收率为100.8%。