OpenSMOKE plus plus : An object-oriented framework for the numerical modeling of reactive systems with detailed kinetic mechanisms
OpenSMOKE plus plus : An object-oriented framework for the numerical modeling of reactive systems with detailed kinetic mechanisms
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DOI：
10.1016/j.cpc.2015.02.014
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发表时间：
2015-07-01
影响因子：
6.3
通讯作者：
Ranzi, E.
中科院分区：
文献类型：
--
作者：
Cuoci, A.;Frassoldati, A.;Ranzi, E.
OpenSMOKE++是一个通用框架，用于对具有详细动力学机制的反应系统进行数值模拟，包括数千种化学物质和反应。该框架完全是用面向对象的C++编写的，可以很容易地扩展和定制的用户为特定的系统，而不必修改程序的核心功能。OpenSMOKE++框架可以处理理想化学反应器（推流式、间歇式和喷射搅拌反应器）、激波管、快速压缩机的模拟，并且可以轻松地集成到多维CFD代码中，用于反应流的建模。OpenSMOKE++提供了有用的数值工具，如灵敏度和生产率分析，需要识别主要的化学路径，并从动力学的角度解释数值结果。由于涉及大型动力学机制的模拟是非常耗时的，OpenSMOKE++采用先进的数值技术，能够降低计算成本，而不牺牲的准确性和鲁棒性的calculation.In本文中，我们给出了一个详细的描述的框架功能，可用的数值模型，和代码的实现。耦合OpenSMOKE++功能与现有的数字代码的可能性进行了讨论。该框架的计算性能，OpenSMOKE++在刚性ODE系统的集成方面的能力进行了讨论和分析，特别强调。程序概要程序标题：OpenSMOKE ++目录标识符：AEVY_v1_0程序概要URL：http://cpc.cs.qub.ac.uk/summaries/AEVY_v1_0.htmlProgram可从：CPC程序库，皇后大学，贝尔法斯特，N。爱尔兰许可条款：GNU通用公共许可证，第3版分布式程序中的行，包括测试数据等：146353号分布式程序的字节数，包括测试数据等：4890534分发格式：tar. gz编程语言：C++.计算机：任何可以运行C++编译器的计算机.操作系统：在Microsoft Windows 7上测试，Ubuntu 14.4.RAM：从几Mb到几Gb取决于被模拟的系统的大小.分类：22.外部例程：Eigen，Boost C++ Libraries，RapidXML问题的性质：反应气体混合物的演化，详细描述热力学、动力学和传输数据。求解方法：常微分方程的刚性系统，其解使用基于向后微分公式（BDF）的方法获得（需要对稠密矩阵进行LU分解）。附加注释：该代码专门用于管理均匀的反应混合物，包括数千种物质和反应。运行时间：取决于问题，从秒（小动力学）到小时（C）2015 Elsevier B.V.保留所有权利。
OpenSMOKE++ is a general framework for numerical simulations of reacting systems with detailed kinetic mechanisms, including thousands of chemical species and reactions. The framework is entirely written in object-oriented C++ and can be easily extended and customized by the user for specific systems, without having to modify the core functionality of the program. The OpenSMOKE++ framework can handle simulations of ideal chemical reactors (plug-flow, batch, and jet stirred reactors), shock-tubes, rapid compression machines, and can be easily incorporated into multi-dimensional CFD codes for the modeling of reacting flows. OpenSMOKE++ provides useful numerical tools such as the sensitivity and rate of production analyses, needed to recognize the main chemical paths and to interpret the numerical results from a kinetic point of view. Since simulations involving large kinetic mechanisms are very time consuming, OpenSMOKE++ adopts advanced numerical techniques able to reduce the computational cost, without sacrificing the accuracy and the robustness of the calculations.In the present paper we give a detailed description of the framework features, the numerical models available, and the implementation of the code. The possibility of coupling the OpenSMOKE++ functionality with existing numerical codes is discussed. The computational performances of the framework are presented, and the capabilities of OpenSMOKE++ in terms of integration of stiff ODE systems are discussed and analyzed with special emphasis. Some examples demonstrating the ability of the OpenSMOKE++ framework to successfully manage large kinetic mechanisms are eventually presented.Program summaryProgram title: OpenSMOKE++Catalogue identifier: AEVY_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEVY_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: GNU General Public License, version 3No. of lines in distributed program, including test data, etc.: 146353No. of bytes in distributed program, including test data, etc.: 4890534Distribution format: tar.gzProgramming language: C++.Computer: Any computer that can run a C++ Compiler.Operating system: Tested on Microsoft Windows 7, Ubuntu 14.4.RAM: From a few Mb to several Gb depending on the size of the system being simulated.Classification: 22.External routines: Eigen, Boost C++ Libraries, RapidXMLNature of problem: Evolution of reacting gas mixtures with detailed description of thermodynamic, kinetic and transport data.Solution method: Stiff systems of Ordinary differential Equations, whose solution is obtained using methods based on the Backward Differentiation Formulas (BDF) (LU factorization of dense matrices is required).Additional comments: The code was specifically conceived for managing homogeneous, reacting mixtures including thousands of species and reactions.Running time: Problem-dependent, from seconds (small kinetics) to hours (C) 2015 Elsevier B.V. All rights reserved.