Monte Carlo方法在B样条函数分频理论中的应用

针对弹道参数的B样条表示问题,运用Monte Carlo方法对B样条函数分频理论进行仿真论证,得到B样条延拓节点的补充方法,并验证B样条函数逼近空间相容性定理的正确性.比较Monte Carlo方法和B样条分频算法的计算结果,说明分频算法合理.将该算法应用于外弹道跟踪测量数据的处理中,可以确定出表示弹道所需要的样条节点个数及样条节点序列的排布,有效减少待估参数个数.     

自优化扩散量子Monte Carlo差值法

提出了自优化扩散量子MonteCarlo差值法,这是一个集优化、扩散和相关取样三项技术于一身的MonteCarlo新算法.这个算法能够在扩散过程中直接计算两个体系之间的能量差,且使计算结果的统计误差达到10^-5hartree数量级,获得相关能达80%以上.应用该方法研究分子势能面,使用"刚性移动"模型,利用Jacobi变换使分子两个几何构型的能量计算具有很好的正相关性,因而能得到准确的能量差值和分子势能面.另外,我们还首创了"平衡后留样"技术,可节省50%以上的计算量.该算法还可应用于分子光谱、化学反应能量变化值等领域的研究.     

一氧化碳、氢、甲醇和正乙烷体系的分子模拟

钟炳等将超临界流体引入固定床反应器进行催化分离一体化合成甲醇的研究,取得了良好的效果［１］．对于一氧化碳加氢合成甲醇这一体系,文献报导的相平衡实验数据十分缺乏,ＤｅＬｏｏｓ［２］和Ｚａｗｉｓｚａ［３］仅对甲醇和正己烷二元体系的相行为进行了研究．对于合...     

水溶性高分子弱凝胶体系凝胶化过程的Monte Carlo模拟

为研究弱凝胶的形成过程,并把高分子弱凝胶用于三次采油,采用三维Monte Carlo模拟了高分子溶液凝胶化过程. 模拟预测了凝胶化开始的时间,得到了凝胶化过程中分子量分布的演化规律和胶团生长的三维图像. 发现生成溶胶与凝胶团的歧化过程,初始聚合物的浓度对能否形成凝胶至关重要,低于临界浓度不能形成凝胶. 模拟了凝胶化速度和聚合物浓度以及交联剂浓度的关系,并与粘度随凝胶化时间变化的实验结果进行比较, 结果表明, 聚合物浓度较高时,浓度对交联反应的影响减弱,这一趋势与实验结果相一致.     

动力学方程控制表面反应的模拟模型和方法

提出了动力学方程控制表面反应的模拟模型和方法.该模型从最基本的质量作用定律出发,获得表面反应的动力学方程.而表面反应通过格子模拟反应器进行.通过表面催化样板反应"CO表面催化氧化"检验了该模拟模型和方法,与实验结果吻合.该模型可在其它复杂的表面催化反应体系中推广应用.     

Monto Carlo simulation of the behaviour of electrons during electron—assisted chemical vapour deposition of diamond

The behaviour of electrons during electron-assisted chemical vapour deposition of diamond is investigated using Monte Carlo simulation. The electron energy distribution and velocity distribution are obtained over a wide range of reduced field E/N (the ratio of the electric field to gas molecule density) from 100 to 2000 in units of 1Td=10^-17Vcm². Their effects on the diamond growth are also discussed. The main results obtained are as follows. (1) The velocity profile is asymmetric for the component parallel to the field. The velocity distribution has a peak shift in the field direction. Most electrons possess non-zero velocity parallel to the substrate. (2) The number of atomic H is a function of E/N. (3) High-quality diamond can be obtained under the condition of E/N from 50 to 800Td due to sufficient atomic H and electron bombardment.     

Neutronics studies of solid targets for spallation neutron source using Monte Carlo simulation

Neutronics studies for a solid target have been done with Monte Carlo high-energy particle transport code NMTC/JAM,when the proton beam with high kinetic energy bombards the target.The effect of the main parameters of the target on the neutron flux is discussed to optimize the target,which will be used for the concept design of the target of spallation neutron source.A target with its aspect ratio 1.5:1 or 2:1 gives the highest neutron flux.Tungsten is the most acceptable material from the technical and economical points of view.Beryllium as a moderating reflector can increase the neutron flux effectively.     

水滴清除气溶胶过程的随机算法和数值模拟

气溶胶尺度分布的时间演变可量化气溶胶的湿沉降过程,它在数学上可由考虑湿沉降的通用动力学方程来描述．该方程为一典型的部分积分微分方程,与气溶胶尺度分布和雨滴尺度分布均相关,且由于需要考虑Brown扩散、拦截和惯性碰撞等湿沉降机制而使得清除系数模型非常复杂,普通的数值方法难以求解．为此发展了一种新的多重Monte Carlo算法,以求解考虑湿沉降的通用动力学方程,并用于模拟实际环境中气溶胶的湿沉降．对于对数正态分布的气溶胶尺度分布和雨滴尺度分布, 多重Monte Carlo算法进行的数值模拟表明, 雨滴几何平均尺度越小, 雨滴几何标准偏差越小,越有利于小尺度和中等尺度气溶胶的湿去除,而稍微不利于大尺度气溶胶的湿去除．     

单链DNA在受限环境中伸展的Monte Carlo模拟

Stretching and relaxation of a single DNA molecule tethered in a specially designed thin slit were studied using Monte Carlo simulation combined with bond fluctuation method. It was found that the extension and relaxation of the single DNA molecule are greatly affected by the confined environment. If the extent of the confined environment is increased by decreasing the distance between the two planar surfaces of the slit, the extension of the single DNA molecule increases, due to the screening of the hydrodynamic interaction of DNA segments by the planar surfaces of the slit. The relaxation of the single DNA molecule in different confined environments verifies this assumption completely. The correlation between the end-to-end separation and flow velocity obtained by Monte Carlo simulation is in good agreement with either the experimental results or theoretical consideration reported previously.     

利用Monte Carlo法计算粒子传输中的空间电荷效应

在电子束印刷(electron-beam lithography)、聚焦离子束(focus ion beam)以及阴极射线管(cathode ray tube)等电子及离子束器件中,束中各粒子之间存在相互作用,产生空间电荷效应。人们对电子及离子束器件中的空间电荷效应已经做了大量的研究。到目前为止,通常采用Monte Carlo法计算粒子输运过程中的离散的空间电荷效应。在此主要研究在束形成区利用Monte Carlo法计算空间电荷效应,并讨论在计算过程中出现的边缘效应,在此基础上提出一些新的处理方法以减小边缘效应,提高计算效率。