From owner-chemistry@ccl.net Thu Jul 29 04:32:01 2021
From: "Mark Andrew Blitz m.blitz(~)leeds.ac.uk" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL: MESMER 6.1
Message-Id: <-54434-210729042916-4044-4XkiJg95/VYhL+MUcsEfPQ : server.ccl.net>
X-Original-From: "Mark Andrew Blitz" <m.blitz**leeds.ac.uk>
Date: Thu, 29 Jul 2021 04:29:14 -0400


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 
6.1 (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 6.1 is largely a maintenance release, but includes the following 
new features:

	Biexponential down energy transfer model.
	Lennard-Jones parameter calculation for compounds investigated by 
Jasper.
	Extension of definition of diffusive loss in trace fitting. We 
thank Timo Pekkanen of the University of Helsinki, for suggesting this 
change.

MESMER Input, bug fixes and Other Changes:

	QD libraries used to provided extended precision have been 
upgraded to version 2.3.22. Note this update will require a change to 
build scripts as the QD library is generated in a sub directory. See 
manual for details.
	Deprecated keywords. Some keywords are to be retired and these 
are listed in the manual.
	An issue with reading the reference temperature used in the ILT 
method has been addressed.
We thank Timo Pekkanen and Prasenjit Seal of the University of Helsinki 
for bringing the following issues to our attention:
	An issue with extended ILT has been addressed.
	An issue with derived Arrhenius parameters has been addressed, 
e.g., a given pre-exponential factor can now be derived from another pre-
exponential factor.
	An issue with the weighted trace fitting for an equilibrating 
system with diffusive loss terms has been addressed.
	An issue with reactions with multiple transition states has been 
addressed.

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) would be very happy to receive feedback).

More information is available at the MESMER website: 
http://www.chem.leeds.ac.uk/mesmer.html

Also some of the implementation details of MESMER are described in 
Journal of Physical Chemistry A, 95459560, 116 (2012).

A web based graphical user interface for creating MESMER input files, 
developed by Dr. Xiaoqing You and colleagues of the University of 
Tsinghua, in collaboration with the MESMER team, is available for testing 
and can be found at the following address:

http://www.mesmergui.cn/

Dr. You and the MESMER team would welcome feedback on this interface.
Regards,

Mark Blitz and Struan Robertson