Dynamic Simulation of Heterogeneous Catalysis at Particle Scale to Estimate the Kinetic Parameters for the Pore Diffusion Model

DOI: https://doi.org/10.9767/bcrec.13.3.2098.420-428
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Submitted: 18-01-2018
Published: 04-12-2018
Section: Original Research Articles
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In this work, dynamic simulation at particle scale is carried out to predict the kinetics of solid catalyzed esterification reaction between acetic acid and methanol to produce methyl acetate and water. The reaction kinetic data utilized for modeling and validation is with solid catalyst as Indion 180. It was observed that the reaction rate and kinetics inside the pores of the catalyst is of higher magnitude as compared to bulk liquid. Each solid catalyst particle is surrounded by reactant solution of equal volume. A dynamic simulation is carried out using COMSOL Multiphysics which has solver for diffusion-reaction equation for both in liquid phase and inside porous catalyst particle. The intrinsic reaction rate constants for bulk liquid phase and inside the particle are obtained by solving the full diffusion-reaction equation and optimization method. Three different models (model 1,2,3) were proposed for evaluating the rate constants from the experimental kinetic data. The three models differ in the way the boundary condition of acetic acid concentration is defined at the interface of a catalyst particle and its immediate surrounding liquid. The different models originated based on the possibility of numerical solution to partial differential equations pertaining to particle scale catalytic reactions as distributed parameter models by various software such as MATLAB and COMSOL multiphysics. They also differ in the way the initial kinetics is utilized in evaluating the rate constants for outside and inside the catalyst particle. One of the proposed models (model 3) has shown good agreement with the experimental data. Copyright © 2018 BCREC Group. All rights reserved

Received: 18th January 2018; Revised: 26th April 2018; Accepted: 8th May 2018

How to Cite: Patan, A.K., Mekala, M., Thamida, S.K. (2018). Dynamic Simulation of Heterogeneous Catalysis at Particle Scale to Estimate the Kinetic Parameters for the Pore Diffusion Model. Bulletin of Chemical Reaction Engineering & Catalysis, 13 (3): 420-428 (doi:10.9767/bcrec.13.3.2098.420-428)

Permalink/DOI: https://doi.org/10.9767/bcrec.13.3.2098.420-428

 

 

Keywords

Diffusion; Reaction; Esterification; Kinetics; Simulation; Catalysis

  1. Ameer Khan Patan 
    Department of Chemical Engineering, National Institute of Technology , Warangal, Telangana State 506004, India
    PhD Research Scholar
  2. Mallaiah Mekala 
    Department of Chemical Engineering, B.V. Raju Institute of Technology , Narsapur, Telangana, 502313, India
    Associate Professor
  3. Sunil Kumar Thamida 
    Department of Chemical Engineering, National Institute of Technology , Warangal, Telangana State 506004, India
    Assistant Professor
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