reaction kinetic model
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Author(s):  
Maitraye Sen ◽  
Alonso J. Arguelles ◽  
Stephen D. Stamatis ◽  
Salvador García-Muñoz ◽  
Stanley Kolis

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.


Energy ◽  
2020 ◽  
Vol 206 ◽  
pp. 118234 ◽  
Author(s):  
Liang Zhang ◽  
Jiahao Chao ◽  
Songhe Geng ◽  
Zhen Zhao ◽  
Huijuan Chen ◽  
...  

2020 ◽  
Vol 45 (9) ◽  
pp. 7361-7370
Author(s):  
Zaidoon M. Shakor ◽  
Adnan A. AbdulRazak ◽  
Khalid A. Sukkar

2019 ◽  
Author(s):  
Hidefumi Hiura ◽  
Atef Shalabney

<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<sub>R</sub>/2<i>ω</i><sub>0</sub> of vibro-polaritons (Ω<sub>R</sub>: Rabi frequency between a pair of vibro-polaritons, <i>ω</i><sub>0</sub>: vibrational frequency of reactants), indicating that Ω<sub>R</sub>/2<i>ω</i><sub>0</sub> is a decisive quantity to define the catalytic activity of vacuum-field catalysis. Our numerical calculation shows that when Ω<sub>R</sub>/2<i>ω</i><sub>0</sub> ≥ 0.1, reactions may be accelerated by several orders of magnitude. Most importantly, our kinetic model can account well for rate enhancements ranging from ~10<sup>0</sup> to ~10<sup>4</sup> 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>


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