Systematic approach for modeling reaction networks involving equilibrium and kinetically-limited reaction steps

摘要: Abstract Chemical systems often exhibit dynamics in different time scales owing to fast and slow reactions. Thus deriving models suitable for computation with standard numerical methods is challenging. In this tutorial we present a systematic approach modeling chemical reaction including (known) reactions that can be assumed at equilibrium. The presented consists of the following steps: (i) identifying an independent set reactions; (ii) writing overall mass balance; (iii) species balance each species; (iv) transformation rates as function net rates; (v) introducing constitutive equation (either kinetic rate or equilibrium condition); (vi) performing index reduction differential-algebraic-equation (DAE) system. resulting reduced system readily solved DAE integrators. We discuss number initial conditions specified illustrate method through simple examples: methane reforming, Michaelis–Menten hydrogen-deuterium exchange.