From owner-chemistry@ccl.net Wed Dec 11 00:11:00 2024
From: "Mark Andrew Blitz m.blitz++leeds.ac.uk" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL:G: MESMER (Master Equation Solver for Multi-Energy Well Reactions) 7.1
Message-Id: <-55281-241210041716-6759-bll2bULoSeCpQ3Wc1lTwag(0)server.ccl.net>
X-Original-From: "Mark Andrew Blitz" <m.blitz() leeds.ac.uk>
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