CCL:G: MESMER (Master Equation Solver for Multi-Energy Well Reactions)
7.1
- From: "Mark Andrew Blitz" <m.blitz()
leeds.ac.uk>
- Subject: CCL:G: MESMER (Master Equation Solver for Multi-Energy
Well Reactions) 7.1
- Date: Tue, 10 Dec 2024 04:17:13 -0500
Sent to CCL by: "Mark Andrew Blitz" [m.blitz~~leeds.ac.uk]
Dear Colleague,
On behalf of the MESMER team, we are delighted to announce that MESMER 7.1
(Master Equation Solver for Multi Energy-well Reactions) is now available for
download.
MESMER is designed to analyze and simulate reactions in the gas phase that
take place on a potential energy surface that is characterized by having one
or more potential wells, and which are typically described by rate
coefficients that depend on pressure (or concentration) as well as
temperature. MESMER allows you to simulate systems over a wide range of
pressures and temperatures, extract rate coefficients, analyze experimental
data, fit model parameters and represent rate coefficients in formats that
can be used directly in large scale simulations (e.g. Cantera or Chemkin).
The Windows installer and Linux tar file are located at:
http://sourceforge.net/projects/mesmer/
The source can also be viewed and downloaded from this site. There are also
bug and feature request tracking facilities which we encourage you to use.
MESMER 7.1 includes the following new features:
New features:
A beta release of a new browser-based MESMER input file editor MXG.
MESMER for Windows is now built at 64-bit.
Support for radiation transitions has been extended to allow for a
radiation field that is at different temperature from that of the
bath gas.
Support for an n-dimensional torsion potential.
Gaussian based fragmentation distribution.
Output for the XSLT based potential energy surface schematic has been
improved.
The rate coefficient table in the XSLT output has been updated with a
new section showing second-order rate coefficients in units of
cm3/molecule/s. We thank Timo Pekkanen of the University of Helsinki
and Prof. Tin of Phm Hanoi University of Science and Technology for
suggesting this change.
Bug fixes:
An issue with the parsing of the secondary activation energy has been
rectified. We thank Timo Pekkanen of the University of Helsinki, for
bringing the issue to our attention.
An issue with the units of pre-exponential factor used in the ILT
method has been addressed, this quantity can now be quoted in units
of cm3/mol/s as well as cm3/molecule/s.
Also, some of the implementation details of MESMER are described in Journal
of Physical Chemistry A, 95459560, 116 (2012).
As indicated above, a major new feature in the development of MESMER is the
beta release of MXG a browser-based editor for MESMER input files. MXG can be
used via GitHub pages and installed onto devices as a Progressive Web
Application (PWA). The latest stable version is served from the GitHub page:
- Latest stable version
> From where they can be installed as a PWA. A PWA is a type of application
software delivered via the Web and built using common Web technologies
including HTML, CSS, JavaScript, and WebAssembly. It should work on any
platform with a standards-compliant browser. More details about PWA can be
found at:
Wikipedia Progressive Web App Article
https://developer.mozilla.org/en-US/docs/Web/Progressive_web_apps
PWA installation varies by Web browser/device:
General instructions
We would be particularly interested in receiving feedback about MXG, but also
any other suggestions regarding MESMER. If you have any comments or
suggestions, please do not hesitate to let us know, either through the above
site or by email (Mark Blitz (M.Blitz|leeds.ac.uk) and Struan Robertson
(struanhrobertson|gmail.com)).
Regards,
Mark Blitz and Struan Robertson