Dear Prosper Ovuoraye,

I suggset you to see links on topic.

https://www.elsevier.com/books/modeling-of-chemical-kinetics-and-reactor-design/coker-phd/978-0-88415-481-5

https://www.sciencedirect.com/book/9780884154815/modeling-of-chemical-kinetics-and-reactor-design

https://www.crt.tf.fau.eu/forschung/arbeitsgruppen/katalytische-reaktoren-und-prozesstechnik/kinetische-modellierung/

http://web.abo.fi/fak/tkf/tek/Files/cacre2014/modelling_reactors_kinetics.pdf

https://www.wiley.com/en-es/Chemical+Reactor+Design:+Mathematical+Modeling+and+Applications-p-9783527823383

https://www.mdpi.com/1996-1073/13/22/5905/pdf

Best regards

The more common route is methane to syngas (CO + H2) followed by Syngas to CH3OH

Thanks so much for the clue. Greatful

Prosper Eguono Ovuoraye, First, you model (describe with equations) a process in a reactor, not a reactor. Secondly, it is no wonder that there are different kinetic equations available in the literature. Third, you have to choose yourself.

Prosper Eguono Ovuoraye what programming language is being used to solve the model equations -Matlab, Python or C++

Is it isothermal, non isothermal or adiabatic POM. Cause in the latter 2 cases an energy balance is essential.

Also is the gaseous phase compressible (variable density) or incompressible-need to account for this in the reactor model after getting the kinetic aspects right

Addendum: Pardon my erroneous assumption in the first sentence made, I presume now that ASPEN Hysys is the simulation tool employed for this problem

From the stoichiometric equations, the reaction was exothermic, a voidage was calculated, since the reaction is gaseous. Hence plug flow reactor was choiced. Also we conclude that an Isothermal. Hence C++ or Matlab is a choice Sir.

Prosper Eguono Ovuoraye The thermochemistry of the reaction is implying exothermic, and since you are concluding it is isothermal. That means the heat being generated during the reaction is removed from the reactor to maintain constant reaction temperature.Rightly the energy equation is non applicable. Also is the reaction a catalytic reaction, since you mentioned voidage. In that case, your design calculations should deal with reactor sizing in terms of catalyst weight (W) not reactor volume (V)

dXa/d(W/FAo) = R'a

Ra=rho*R'a

rho=density; Ra= reaction rate of specie A per unit volume

Also if the Peclet number you calculated is < or = 1, it is safe to conclude that plug flow conditions are prevalent in the reactor

Much chemical process modelling and/or simulation work can be done with the widely-used Microsoft’s Excel.

Application example ― Simulations carried in Excel 5.0 with Visual Basic for Applications (VBA) macros ― The recursive least squares algorithm (RLS) allows for (real-time) dynamical application of least squares regression to time series. Years ago, while investigating adaptive control and energetic optimization of aerobic fermenters, I have applied the RLS algorithm with forgetting factor (RLS-FF) to estimate the parameters from the KLa correlation, used to predict the O2 gas-liquid mass-transfer, while giving increased weight to most recent data. Estimates were improved by imposing sinusoidal disturbance to air flow and agitation speed (manipulated variables). The power dissipated by agitation was accessed by a torque meter (pilot plant). The proposed (adaptive) control algorithm compared favourably with PID. Simulations assessed the effect of numerically generated white Gaussian noise (2-sigma truncated) and of first order delay. This investigation was reported at (MSc Thesis):

Thesis Controlo do Oxigénio Dissolvido em Fermentadores para Minimi...

Thanks so much. I'm very greatful for all your contributions.

and Matlab Simulink toolbox as well

The reaction is in gas phase and exothermic. Due to the change in the number of moles and the change in temperature, the volume of the reactants changes. The process is not selective and by-products are possible. Moreover, it is possible to carry out the process under isothermal conditions, but it will require intensive cooling to collect a large amount of heat,

Thanks so much. I appreciate all suggestions.