Direct Simulation Monte Carlo Modeling of Non Equilibrium Reacting Flows. Issues for the Inclusion into a ab initio Molecular Processes Simulator

机译：非平衡反应流的直接仿真Monte Carlo建模。从头开始分子过程模拟器中包含的问题

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Direct Simulation Monte Carlo (DSMC) method for the modeling of non equilibrium reacting flows is presented. The is particularly suitable for the simulation of gas-phase systems with complex boundary conditions and with varying degrees of thermal and chemical non equilibrium. Since the description is done at the kinetic level, detailed information about the elementary processes, as derived from ab initio molecular dynamics calculations, can be used as input physical data for the simulation. These features make the DSMC method an ideal candidate for inclusion into a ab initio Molecular Processes Simulator for the gas phase.

机译：提出了用于非平衡反应流建模的直接模拟蒙特卡洛（DSMC）方法。它特别适合于模拟边界条件复杂且热和化学非平衡程度不同的气相系统。由于描述是在动力学水平上完成的，因此从头算分子动力学计算中得出的有关基本过程的详细信息可以用作模拟的输入物理数据。这些功能使DSMC方法成为从头算入气相分子过程仿真器的理想选择。

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《International Conference on Computational Science and Its Applications(ICCSA 2004) pt.2; 20040514-20040517; Assisi; IT》|2004年|P.383-391|共9页
会议地点 Assisi(IT);Assisi(IT)
作者
D. Bruno; M. Capitelli; S. Longo; P. Minelli;
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作者单位

Istituto di Metodologie Inorganiche e dei Plasmi del C.N.R. - sez. Bari Via Orabona 4, 70126 Bari, Italy;

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原文格式 PDF
正文语种 eng
中图分类理论、方法;
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Direct Simulation Monte Carlo Modeling of Non Equilibrium Reacting Flows. Issues for the Inclusion into a ab initio Molecular Processes Simulator

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