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Particle resolved CFD simulation on vapor-phase synthesis of vinyl acetate from ethylene in fixed-bed reactor

  • Separation Technology, Thermodynamics
  • Published:
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Abstract

The synthesis of vinyl acetate (VAc) from ethylene is a strongly exothermic reaction that might easily cause catalyst deactivation and reduce selectivity of VAc. Research at the bed scale helps to improve the conversion of C2H4 and the selectivity of VAc. In this study, the discrete element method (DEM) was used to construct a fixed-bed structure model via simulating the filling process of catalyst particles in the reactor. The inlet section of a reaction tube was studied, and its length was 10 cm. The temperature distribution, and the effects of particles size, inlet velocity, inlet temperature and the feed ratio of C2H4 to O2 on the reaction process were studied. Simulated results show that the bed temperature gradually increased from the wall to the center, and the temperature gradient gradually decreased along the radial direction. The maximum temperature was 438.68 K and the temperature difference from the inlet temperature was 5.54 K. Comparing the composite particle packed bed with the single particle size packed bed, the composite packed bed has higher vinyl acetate selectivity. Increasing inlet velocity from 1.5 m/s to 3.5 m/s, the selectivity of vinyl acetate increased from 91.71% to 92.60%. Adding an inert gas to the feed gas can increase the oxygen concentration and reduce the explosion interval of QH4, the conversion of C2H4 and the selectivity of vinyl acetate increased.

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Abbreviations

∇:

divergence

Cg :

specific heat capacity of vapor phase [J·kg−1 ·K−1]

Cp :

specific heat capacity of fluid [J·kg−1 · K−1]

Cs :

specific heat capacity of solid phase [J·kg−1 · K−1]

dp :

particle diameter [m]

dt :

tube diameter [m]

C1ε C2ε C3e :

empirical constant

Di :

diffusion coefficient of component i [m2sd-s−1]

ECO2 :

the apparent activation energy of side reaction

EVAC :

the apparent activation energy of main reaction

F:

catalyst surface area [m2]

G b :

the turbulent kinetic energy generation term caused by buoyancy gives rise

G k :

the turbulent kinetic energy generation term caused by mean velocity gradient

ΔH:

standard enthalpy of formation [kJ·mor−1]

h:

the height of the bed [m]

hd :

the section increased in the lower stage of the tube

hg :

gas phase mass transfer coefficient [W/m−2·KT−1]

hs :

solid phase mass transfer coefficient [W/m−2·KT−1]

hu :

the section increased in the upper stage of the tube

Mi :

mass fraction of component i

N:

the tube-to-particle diameter ratio

p̄’:

the average void ratio

r1 :

reaction rate of main reaction [mol·g−1min−1]

r2 :

reaction rate of side reaction [mol·g−1min−1]

Rep :

particle Reynolds number

Sκ :

turbulent kinetic energy source items [J]

Sε>:

turbulent dissipation rate source term

T:

temperature [°C]

Tc :

the temperature of the volume near the wall [K]

Tg :

the temperature of vapor phase [K]

ūi :

mean velocity component of i direction [m-s−1]

u’i :

fluctuation velocity of i direction [m-s−1]

VAc:

vinyl acetate

wi :

molar mass of component [kg·mor−1]

yc :

the normal distance of the volume near the wall [m]

YM :

contribution of pulsating expansion in compressible turbulence

Κ :

turbulence kinetic energy [J]

ε :

turbulent dissipation rate

ρ :

density [kg·m−3]

ν:

velocity [m·s−1]

νin :

inlet velocity [m·s−1]

µ :

dynamic viscosity [Pa·s]

σε :

Prandtl number corresponding to the turbulent dissipation rate

σΚ :

Prandtl number corresponding to turbulent kinetic energy

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Authors and Affiliations

  1. Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, Tianjin, 300072, China

    Yonghui Li, Mingkai Wang, Xingxing Cao & Zhongfeng Geng

  2. Collaborative Innovation Center of Chemical Science and Engineering, Tianjin, 300072, China

    Yonghui Li, Mingkai Wang, Xingxing Cao & Zhongfeng Geng

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  1. Yonghui Li
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  2. Mingkai Wang
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  3. Xingxing Cao
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  4. Zhongfeng Geng
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Correspondence to Zhongfeng Geng.

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Li, Y., Wang, M., Cao, X. et al. Particle resolved CFD simulation on vapor-phase synthesis of vinyl acetate from ethylene in fixed-bed reactor. Korean J. Chem. Eng. 37, 839–849 (2020). https://doi.org/10.1007/s11814-020-0500-y

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