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Rui Ming Zhang,^{a,b} Xuefei Xu,^{a} and Donald G. Truhlar^{b}
^{a}Center for Combustion Energy, Department of Energy and Power Engineering, and Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China
^{b}Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 554550431, USA
TUMME
(Tsinghua University Minnesota Master Equation solver) is a computer program
for setting up and solving onedimensional energydependent master equations
for chemical kinetics of unimolecular and bimolecular reactions. For mechanisms
involving only unimolecular isomerization (no bimolecular pairs), TUMME solves
a conservative master equation for both rate constants and timedependent
energybin populations. For mechanisms involving bimolecular pairs, TUMME
solves two kinds of master equation: (i) a nonconservative master equation
for calculating rate constants of bimolecular reactions and (ii) a conservative
master equation that includes bimolecular association in the transition matrix
for calculating the timeevolution of the concentration of a pseudofirstorder
bimolecular reactant. TUMME has interfaces to Gaussian, Polyrate,
and/or MSTor
output files that allow the master equation code to provide the microcanonical
flux coefficients needed for the kernel of the ME as calculated by multistructural
variational transition state theory with smallcurvature tunneling (MSVTST/SCT).
TUMME is written in double precision with Python 3; quadruple and octuple precision
is also available for some subtasks in C++. The Python code can run in serial or
parallel (MP or MPI), and C++ code can run on a single processor or on multiple
processors with OpenMP.
TUMME can treat both unimolecular reactions and bimolecular reactions, but bimolecular reactions are treated only in the limit of pseudofirstorder kinetics. TUMME can treat two kinds of master equation, with the difference being the way that one treats the bimolecular pairs. One kind of master equation is conservative (also called reversible or homogeneous); this kind of master equation leads to equilibrium. The other kind of master equation is nonconservative (also called irreversible or inhomogeneous); for mechanisms involving unimolecular dissociation, this kind of master equation leads to all isomers vanishing because one includes the dissociation reactions but not the reverse association reactions. If there are no bimolecular species in the mechanism, the master equation is always conservative. For mechanisms involving bimolecular pairs, TUMME uses the nonconservative master equation to extract phenomenological rate constants and uses the conservative master equation to calculate the time evolution of concentrations and energybin populations.
TUMME 3.0 is licensed under the Apache License, Version 2.0.
The manual of TUMME 3.0 is licensed under CCBY4.0.
Publications of results obtained with the TUMME 3.0 software should cite the program and/or the article describing the program.
No guarantee is made that this software is bugfree or suitable for specific applications, and no liability is accepted for any limitations in the mathematical methods and algorithms used within. No consulting or maintenance services are guaranteed or implied.
The use of the TUMME 3.0 implies acceptance of the terms of the licenses. The software may be downloaded here.