An optimization-based model discrimination framework for selecting an appropriate reaction kinetic model structure during early phase pharmaceutical process development

A model discrimination workflow to develop fit for purpose kinetic models of new pharmaceutical compounds in early stages of drug development involving complex reaction networks with limited prior information and provision to run new experiments.

A Reaction Kinetic Model for Vacuum-Field Catalysis Based on Vibrational Light-Matter Coupling

<p>Since conventional catalysts are materials-based, they are effective only for particular chemical reactions. Recent studies suggest that vacuum-field catalysis (or cavity catalysis) based on vibrational light-matter coupling can boost reactions without the above constraint. Herein, we propose a reaction kinetic model for such vacuum-field-catalyzed reactions. Vibrational light-matter coupling is an interaction in which a molecular vibration and infrared (IR) vacuum field are coupled in resonance, consequently creating a pair of Rabi-split vibro-polaritonic states. Our kinetic model hypothesizes that vibrational light-matter coupling reshapes the reaction potential surface, thereby changing its reaction barrier height. We translate such a qualitative picture into two kinds of analytical equations derived from the Arrhenius and Eyring–Polanyi theories: both the equations are obtained as a function of the coupling ratio Ω_R/2<i>ω</i>₀ of vibro-polaritons (Ω_R: Rabi frequency between a pair of vibro-polaritons, <i>ω</i>₀: vibrational frequency of reactants), indicating that Ω_R/2<i>ω</i>₀ is a decisive quantity to define the catalytic activity of vacuum-field catalysis. Our numerical calculation shows that when Ω_R/2<i>ω</i>₀ ≥ 0.1, reactions may be accelerated by several orders of magnitude. Most importantly, our kinetic model can account well for rate enhancements ranging from ~10⁰ to ~10⁴ observed for vacuum-field-catalyzed reactions. We expect that our findings will bring fresh perspectives not only to chemistry but also to the broad fields of science and technology.</p>