Computer simulations of particle‐surface dynamics
Computer simulations of particle‐surface dynamics
复制标题
颗粒表面动力学的计算机模拟
DOI：
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发表时间：
2008
期刊：
影响因子：
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通讯作者：
T. DeBoni
中科院分区：
文献类型：
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作者：
A. Karo;J. Hiskes;T. DeBoni
我们对粒子表面动力学的模拟使用了我们在过去几年中开发的分子动力学代码。可以具体描述或随机选择分子的初始状态和定义进入轨迹的参数。该程序对壁面碰撞后粒子的状态及其轨迹进行了统计分析。我们在高质心能量和低入射角下进行了计算，并考察了分子的存活率和对入射轨道的依赖关系。我们还报告了模拟溅射和重组脱附过程的初步努力，因为从典型壁材中的氢的重组脱附可能是体积源中振动激发氢的一个重要来源；对于表面源，封闭氢的存在可能影响原子物种的浓度。
Our simulations of particle‐surface dynamics use the molecular dynamics codes that we have developed over the past several years. The initial state of a molecule and the parameters defining the incoming trajectory can be specifically described or randomly selected. Statistical analyses of the states of the particles and their trajectories following wall collisions are carried out by the code. We have carried out calculations at high center‐of‐mass energies and low incidence angles and have examined the survival fraction of molecules and the dependence upon the incoming trajectory. We report also on preliminary efforts that are being made to simulate sputtering and recombinant desorption processes, since the recombinant desorption of hydrogen from typical wall materials may be an important source for vibrationally‐excited hydrogen in volume sources; for surface sources the presence of occluded hydrogen may affect the concentration of atomic species.