MEASURE

1. Introduction

MEASURE - short for Master Equation Automatic Solver for Unimolecular REactions - is a tool for estimating pressure-dependent phenomenological rate coefficients k(T,P) for unimolecular reaction networks of arbitrary complexity. The approach is to first generate a detailed model of the reaction network using the one-dimensional master equation, then apply one of several available model reduction methods of varying accuracy, speed, and robustness to simplify the detailed model into a set of phenomenological rate coefficients. The result is a set of k(T,P) functions suitable for use in chemical reaction mechanisms.

1.1. About MEASURE

MEASURE was originally developed by Joshua W. Allen under the tutelage of Prof. William H. Green in the Department of Chemical Engineering at the Massachusetts Institute of Technology. Its original purpose was to be a component of the automatic reaction mechanism generation software RMG. Since then it has also been adapted as a standalone package useful for investigating individual reaction networks in greater detail.

MEASURE is written in the Python programming language to facilitate ease of development, installation, and use. Certain computationally-intensive procedures have been adapted to the Cython programming language in order to improve the execution time.

1.2. License

MEASURE is provided as free, open source code under the terms of the MIT/X11 License. The full, official license is reproduced below:

Copyright (c) 2010 by Joshua W. Allen (jwallen@mit.edu).

Permission is hereby granted, free of charge, to any person obtaining a
copy of this software and associated documentation files (the 'Software'),
to deal in the Software without restriction, including without limitation
the rights to use, copy, modify, merge, publish, distribute, sublicense,
and/or sell copies of the Software, and to permit persons to whom the
Software is furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in
all copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
DEALINGS IN THE SOFTWARE.

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