Multi-Species Multi-Channel (MSMC)
- Overview: Multi-Species Multi-Channel (MSMC) is a parallel C/C++ ab initio-based code to calculate
- Thermodynamic quantities (e.g., heat of formation, entropy and heat capacity)
- Time-dependent species profiles, Xi(t), within the master equation/Rice–Ramsperger–Kassel–Marcus (ME/RRKM) framework using deterministic and/or stochastic (Gillespie's algorithm and our MSMC's) approaches. An representative result can be found here
- Macroscopic/phenomenological rate coefficients as functions of temperature and pressure, ki(T,P), using different methods: CSE-based and our GMPE methods
- Local and global sensitivity coefficients for several input parameters (e.g., PES and energy transfer).
- Mechanism reduction at specific conditions
for complex chemical reaction systems which consist of multiple stable species and multiple reaction channels interconnecting them
A Friendly Graphical User Interface (GUI) was constructed to facilitate the use of MSMC and the pre-/post-calculation data visualization/analysis on-the-fly; thus makes the code platform independent (= cloud science). Note that the engine runs on Linux/Unix.
- Webpage: https://sites.google.com/site/msmccode/
- Ref: MultiSpecies-MultiChannel (MSMC) – An ab initio Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, Minh v. Duong, Hieu T. Nguyen, Nghia Truong, Thong Le, Lam K. Huynh 2015, 47, 564-575 |DOI: 10.1002/kin.20930|.
- Website: https://sites.google.com/site/surfkincode/
- Ref: SurfKin: An ab initio kinetic code for modeling surface reactions JOURNAL OF COMPUTATIONAL CHEMISTRY Thong Le, Bin Liu, Lam K. Huynh 2014, 35, 1890-1899, |DOI: 10.1002/jcc.23704|. (Featured on the journal cover)
Reaction classification using automated reaction mapping
Detailed chemical kinetic modeling of gas-phase reactions can result in automatically generated mechanisms that contain thousands of reactions. In this paper, we describe the development of a rule-based expert system tool that organizes these reactions into classes such as hydrogen abstraction and beta scission. We have developed 29 simple classification rules, 20 complex (well-skipping) classification rules, and four second-stage classification rules. This greatly simplifies the task of the chemical kineticist who wishes to verify, analyze, and gain insights into the reactions comprising the mechanism. This system, which is based on the automated identification of the bonds that break and form in a chemical reaction (the reaction mapping problem), is used to classify reactions in three different mechanisms.