2021-07-30 –, Green
Understanding many complex chemical processes requires the study of large chemical mechanisms that can involve thousands of species. We present ReactionMechanismSimulator.jl a highly extensible software that can be used to simulate, calculate sensitivities for, analyze and visualize a wide variety of kinetic systems and reactors from gas phase ignition to liquid oxidation to electrocatalysis. We present benchmarks against alternative software and our extensive mechanism analysis toolkit.
Large chemical kinetic systems are important in many fields including atmospheric chemistry, combustion, pyrolysis, polymers, oxidation, catalysis and electrocatalysis. Traditional C++ and Fortran tools for simulating these systems tend to be difficult to extend, have difficulty integrating modern numerical techniques such as automatic differentiation and adjoint sensitivities and have old or lacking mechanism analysis tools. We present ReactionMechanismSimulator.jl a Julia package for simulating and analyzing kinetic systems.
ReactionMechanismSimulator.jl was designed with extension in mind. Its parser can automatically parse and use newly added kinetic, thermodynamic, phase and domain models as soon as the associated structure is defined with no other code modifications. In addition to analytic jacobians for common systems it provides automatic and symbolic jacobians through ForwardDiff.jl and ModelingToolkit.jl. Forward and adjoint sensitivity analyses are implemented using Julia’s SciML toolkit. ReactionMechanismSimulator.jl includes a suite of molecular structure aware plotting and flux diagram generation software that facilitates efficient analysis of kinetic mechanisms.
MIT Chemical Engineering Ph.D. Student