Multi-Species Multi-Channel (MSMC): An Ab Initio-based Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems
Multi-Species Multi-Channel (MSMC): An Ab Initio-based Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems
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DOI：
10.1002/kin.20930
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发表时间：
2015-09-01
影响因子：
1.5
通讯作者：
Huynh, Lam K.
中科院分区：
文献类型：
--
作者：
Duong, Minh V.;Nguyen, Hieu T.;Huynh, Lam K.
多物种多通道（MSMC）是一个从头算并行程序，用于计算热力学量（例如，Hf 298，随时间变化的物种分布，以及作为复杂化学反应系统的温度和压力的函数的速率系数，该系统由多个稳定物种和多个相互连接的反应通道组成。所涉及的物种的热力学性质计算使用统计力学与电子结构计算的分子信息。温度和压力依赖的行为严格的特征在于本征对主方程/赖斯-Ramsperger-Kassel-Marcus（ME/RRKM）框架内。矫正，例如，用于阻碍内旋转和隧道处理。随着超高精度软件包和严格的矩阵设置的实现，MSMC能够正确地模拟不同类型的化学系统的真实的行为。不同的特征对为基础的方法来提取唯象/宏观速率系数实现不同的应用。此外，一个友好的和平台无关的图形用户界面（GUI），以方便使用MSMC和前/后计算数据可视化/分析的飞行。该程序可以在https://sites.google.com/site/msmccode/上免费下载。(C)2015 Wiley Periodicals，Inc. Int J Chem Kinet 47：564-575，2015）。
Multi-Species Multi-Channel (MSMC) is an ab initio parallel program to calculate thermodynamic quantities (e.g., Hf298, time-dependent species profiles, and rate coefficients as functions of temperature and pressure for complex chemical reaction systems, which consist of multiple stable species and multiple reaction channels interconnecting them. Thermodynamic properties of the species involved are calculated using statistical mechanics with molecular information from electronic structure calculations. Temperature- and pressure-dependent behaviors are rigorously characterized within the eigenpair master equation/Rice-Ramsperger-Kassel-Marcus (ME/RRKM) framework. Corrections, e.g., for hindered internal rotation and tunneling treatment, are included. With the implementation of an ultra-high precision package and rigorous matrix setup, MSMC is able to correctly mimic real behaviors of different types of chemical systems. Different eigenpair-based approaches to extract phenomenological/macroscopic rate coefficients are implemented for different applications. Moreover, a friendly and platform-independent graphical-user-interface (GUI) is provided to facilitate the use of MSMC and the pre-/postcalculation data visualization/analysis on the fly. The program can be freely downloaded at https://sites.google.com/site/msmccode/. (C) 2015 Wiley Periodicals, Inc. Int J Chem Kinet 47: 564-575, 2015).