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Current and past applications

MESMER has been used to study a large variety of systems. Some notable examples of previous MESMER work include:

 

 

Work with MESMER is widely used in partnership with experimental kinetics studies here at the University of Leeds. Current work includes:

  • Low temperature kinetics: MESMER is being used to rationalise the dramatic effect of weak hydrogen bonded complexes at very low temperatures. The figure shows experimental and theoretical rate coefficients for the OH + CH3COCH3 reaction in which the rate coefficient increases by over three orders of magnitude between 195 and 65 K
  • 'Well skipping' in combustion systems: Modelling work with MESMER is being carried out for dimethyl ether (DME) combustion where the large amount of experimental data are being used to optimise fundamental features of the potential energy surface using a Marquardt fitting algorithm. These results are highlighting the importance of well skipping reactions (reaction paths which bypass reactive intermediates).
  • Sensitivity analysis: Master equation calculations include a number of parameters each of which will included inherent uncertainties. We have been using MESMER in conjunction with extensive experimental datasets to demonstrate the information which can be obtained from performing sensitivity analyses and to explore how such calculations might be used from and experimental design point of view.
  • Prior distribution kinetics:Most work focuses on reactants for which the reactants are thermalised but MESMER is also being used to model non-thermal initial distributions in chemically activated systems. The interception of these excited species by reaction with oxygen and the competition between relaxation and reaction is being looked at as a continuation from recently published work in Science, listed above.

 

 


Temperature dependence of the OH + CH3COCH3 reaction with MESMER fits to the experimental data

PES for CH3OCH2 + O2 → 2HCHO + OH