MSMC code

Multi-Species Multi-Channel (MSMC) is a parallel C/C++ ab initio-based code to calculate thermodynamic and kinetic quantities for complex chemical reaction systems, which consist of multiple stable species and multiple reaction channels interconnecting them, as follows:

thermodynamic quantities (e.g., heat of formation, entropy and heat capacity) as a function of temperature;
time-dependent species profiles within the master equation/Rice–Ramsperger–Kassel–Marcus (ME/RRKM) framework using two approaches:
- deterministic
- stochastic (a representative result can be found here);
macroscopic or phenomenological rate coefficients as functions of temperature and pressure, k_i(T, P), using different methods: (1) CSE-based^[1] and (2) our GMPE^[2];
high-pressure rate constants for reactions with no intrinsic transition state (e.g., barrierless radical addition reaction).
local and global sensitivity coefficients for calculated species profiles and rate coefficients with respect to input parameters (e.g., PES and energy transfer);
mechanism reduction at specific conditions

A Friendly Graphical User Interface (GUI) was constructed to facilitate the use of MSMC as well as the pre-/post-calculation data visualization/analysis on the fly; thus making the code platform independent (= cloud science). Note that the engine can run on both Linux/Unix and Windows platforms.

Note: ^[1] CSE: Chemically Significant Eigenpairs | ^[2] GMPE: Global Minimum Profile Error

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