From owner-chemistry@ccl.net Mon May 11 10:51:00 2020 From: "Mark Andrew Blitz m.blitz_+_leeds.ac.uk" To: CCL Subject: CCL: MESMER 6.0 Message-Id: <-54064-200511104851-11358-9e1j42dolrVHLqT7g6PSSQ\a/server.ccl.net> X-Original-From: "Mark Andrew Blitz" Date: Mon, 11 May 2020 10:48:49 -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 6.0 (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. In this release the following new features have been added: The fitting of trace data has been extended to include trace weights. The inverse Laplace transform (ILT) method has been extended to include an optionally second Arrhenius form. A new reaction type has been added that approximately models the distribution produced as a consequence of a bimolecular exchange reaction. The Fourier Grid methods has been extended to allow the reduced (or effective) mass to be calculated for bend and wag modes. The specification of the initial distribution of type Boltzmann has been extended to include an excitation energy to allow approximate modelling of photo-excitation. We thank Emilio Martnez Nez, Departamento de Qumica Fsica, Universidade de Santiago de Compostela, Spain for suggesting this change. Eckart Tunneling has been extended so that barrier heights (forward and reverse) can be specified explicitly. We thank Tom Stephenson, Swathmore College, U.S. for suggesting this change. PTSets input has been extended to allow specification of intervals by a multiplicative factor, as well as an increment, allowing easier fall-off calculations. We also thank Matt Johnson of MIT for bringing an issue with an earlier version of this facility to our attention. Other changes and issues addressed: An issue with the basic potential used for the coupled classical rotors method has been rectified. We thank Timo Pekkanen of the University of Helsinki, for bringing the issue to our attention An issue relating to the calculation of equilibrium fractions for the case of very deep wells has been addressed. We thank our colleague Prof. John Plane for bring this problem to our attention. An issue with the processing of transition states by the Thermodynamic table method has been rectified. We thank Charles McGill of North Carolina State University for bring this issue to our attention. 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, develop 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