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Kinetic modeling of gas-phase disproportionation and transalkylation of C9 and C10 aromatics over industrial zeolite catalyst

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Abstract

The main aim of this research is to develop a comprehensive reaction network and kinetic model to simulate the disproportionation and transalkylation of mixed C9 and C10 aromatics on the commercial HLD-001+ zeolite catalyst based on the designed experiments in an industrial tubular reactor. The experiments are conducted over the temperature range 315–345 °C and hydrogen to hydrocarbon ratio 4.4–5.5. The proposed reaction pathway consists of 12 reversible reactions including transalkylation, disproportionation, and hydrodealkylation, and 10 main components. In this regard, the industrial reactor is modeled heterogeneously based on the mass and energy balance equations applying the proposed kinetic model at steady state condition. To determine the kinetic parameters, an optimization problem is formulated considering the absolute relative error between the simulation results and plant data as the objective function. The formulated optimization problem is handled by the genetic algorithm as a powerful method in global optimization and the kinetic parameters are determined. The simulation results show that the absolute relative error of training and prediction are 3.09% and 3.13%, respectively.

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Abbreviations

Ac:

Cross-section area (m2)

av :

Specific surface area (m2 m−3)

C:

Concentration (kmol m−3)

Cp :

Specific heat capacity (kJ kmol−1 K−1)

Dim :

Diffusivity of component i in the gas mixture (m2 s−1)

dp:

Particle diameter (m)

Ei :

The activation energy of reaction (kJ kmol−1)

EB:

Ethylbenzene

hf :

Heat transfer coefficient (W m−2 K−1)

K:

Thermal conductivity (W m−1 s−1)

Keq :

Equilibrium constant

ki :

The rate constant of reaction (m3 kg−1 s−1)

kgi :

Mass transfer coefficient (m s−1)

MEB:

Ethyltoluene

MW :

Molecular weight (kg kmol−1)

P:

Pressure (Pa)

PDEB:

Para-diethylbenzene

R:

Gas constant (kJ kmol−1 K−1)

ri :

Rate of reaction for ith reaction (mol kg−1 s−1)

T:

Temperature of gas phase (K)

TMB:

Trimethylbenzene

TeMB:

Tetramethylbenzene

ug :

Gas phase velocity (m s−1)

y:

Mole fraction

ε:

The void fraction of bed

μ:

Viscosity (kg m−1 s−1)

υi,j :

Critical volume of component i (m3 mol−1)

ρ:

Density (kg m−3)

ΔG:

Gibbs free energy change of the reactions (kJ kmol−1)

η:

Effectiveness factor

ϕs :

Sphericity

g:

Gas phase

s:

Solid phase

i:

Component

j:

Reaction number

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Authors and Affiliations

  1. Department of Chemical Engineering, School of Chemical and Petroleum Engineering, Shiraz University, Shiraz, Iran

    Seyed Amir Nezam Khaksar & Mohammad Farsi

  2. Nouri Petrochemical Company, Bushehr, Iran

    Seyed Abdolmajid Khaksar

Authors
  1. Seyed Amir Nezam Khaksar
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  2. Mohammad Farsi
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  3. Seyed Abdolmajid Khaksar
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Correspondence to Mohammad Farsi.

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Khaksar, S.A.N., Farsi, M. & Khaksar, S.A. Kinetic modeling of gas-phase disproportionation and transalkylation of C9 and C10 aromatics over industrial zeolite catalyst. Reac Kinet Mech Cat 132, 1075–1093 (2021). https://doi.org/10.1007/s11144-021-01955-4

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  • DOI: https://doi.org/10.1007/s11144-021-01955-4

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