Building a mechanistic model: guidelines and benefits with a focus on enzymatic reactions.


Thursday, October 7, 2021


03:00 PM Europe/Rome

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Mechanistic models have provided great outcomes for chemical processes development and optimization in the last decades. However, their underlying equations sometimes appear as cryptic for non-initiated people, which limits their acceptance and use. In this webinar, we propose to demystify the development of such models using enzymatic reactions as an illustrative example. 

Starting from first principles such as mass and atoms conservation, we progressively include thermodynamics and hydrodynamics behaviors in the live-built models. 

With these simple models, we show how one can: 

  • minimize the number of experiments required for the purpose of process development (DOE), 
  • bring process understanding, 
  • predict the impact of process operating conditions (temperature, enzyme concentration…), 
  • extrapolate from batch to fed batch or continuous reactors, 
  • optimize process performances. 

The advantages and drawbacks of statistical and mechanistic models are also discussed, and recommendations are made. Finally, we open the door for advanced mechanistic modelling including, for example, mass transfer phenomena, non-ideal mixing, etc. 


Yohann Le Guennec

Project manager at Ypso-Facto

Yohann Le Guennec is a French chemical engineer from ENSIC (Ecole Nationale Supérieure des Industries Chimiques). He did a PhD in chemical engineering thermodynamics where he developed accurate phase equilibrium models currently used for optimal processes designs in companies such as Total.

He has been working at Ypso-Facto since, participating at the improvement of the biochemical and pharmaceuticals industrial processes all over the world thanks to numerical models developed on purpose. When he is not behind its computer screen, he is either in discussion with customers to provide them its most adequate solution to their problems or on the field tracking possible processes improvements.

Among others, some successful achievements include:
* feasibility assessment of transition from batch to continuous of an industrial omega-3 liquid-liquid reactive extraction unit,
* operating conditions optimization of a hydrophobic interaction chromatography unit,
* economical comparison of COVID-19 vaccines production processes

Airy Tilland

Project Manager at Ypso-Facto​

Airy is a chemical engineer from ENSIC (Ecole Nationale Supérieure des Industries Chimiques, Nancy, France). He did a PhD in chemical engineering where he studied the degradation of reactive solids through physical characterisation of solid materials and kinetic modelling of different reactors.​

Then, he worked 5 years at IFP Energies Nouvelles as a kinetic modelling engineer. He modelled processes ranging over biomass washing in tank and biomass pyrolysis, petcoke combustion with metal oxides and coke burning in fluidized bed reactors at different scales (from lab scale to demonstrator unit).​

He has been working at Ypso-Facto since 2020, developing new models to improve biochemical and pharmaceutical industrial processes all over the world in close collaboration with clients.