Bubble size modeling approach for the simulation of bubble columns

The constant bubble size modeling approach(CBSM)and variable bubble size modeling approach(VBSM)are frequently employed in Eulerian–Eulerian simulation of bubble columns.However,the accuracy of CBSM is limited while the computational efficiency of VBSM needs to be improved.This work aims to develop method for bubble size modeling which has high computational efficiency and accuracy in the simulation of bubble columns.The distribution of bubble sizes is represented by a series of discrete points,and the percentage of bubbles with various sizes at gas inlet is determined by the results of computational fluid dynamics(CFD)–population balance model(PBM)simulations,whereas the influence of bubble coalescence and breakup is neglected.The simulated results of a 0.15 m diameter bubble column suggest that the developed method has high computational speed and can achieve similar accuracy as CFD–PBM modeling.Furthermore,the convergence issues caused by solving population balance equations are addressed.

Modeling bubble column reactor with the volume of fluid approach:Comparison of surface tension models

This work aims at comparing surface tension models in VOF(Volume of Fluid) modeling and investigating the effects of gas distributor and gas velocity. Hydrodynamics of a continuous chain of bubbles inside a bubble column reactor was simulated. The grid independence study was first conducted and a grid size of 1.0 mm was adopted in order to minimize the computing time without compromising the accuracy of the results. The predictions were validated by comparing the experimental studies reported in the literature. It was found that all surface tension models can describe the bubble rise and bubble plume in a column with slight deviations.

Study on the pinene isomerization catalyzed by TiM

The isomerization reaction of pinene is one of the most important chemical reactions in the deep processing of pinene. The purpose of this study is to improve the performance of the metatitanic acid by composite. The composite metatitanic acid catalyst TiM was prepared by adding Mn elements in the preparation process. The catalytic performance of TiM was evaluated. Comparison of TiM and metatitanic acid catalyst(Ti-FGP), the reaction rate of TiM catalyst was faster, and after the reaction, the yield of camphene and tricyclene increased about 1%. The catalysts were characterized by an SEM, FT-IR and laser particle size analyzer. The results show that the pinene isomerization reaction requires the synergistic action of the Br?nsted acid and Lewis acid.Br?nsted acid has great influence on the activity of catalyst, and Lewis acid has a great influence on the selectivity of the catalyst. The structure and morphology of the catalyst have a certain effect on the selectivity of pinene isomerization reaction.

Kinetic study for the oxidation of cyclohexanol and cyclohexanone with nitric acid to adipic acid

The adipic acid is an important intermediate in the production of nylon,polyurethane and polye ster resin s.The industrial approach for preparing adipic acid is through the liquid catalytic oxidation of KA oil with nitric acid.In this work,a comprehensive model is developed for this reaction based on the kinetic study conducted in a continuous flow tubular reactor.The kinetic model fits well with the experimental results across the experimental conditions,and the average relative error between the calculated and experimental values is 5.7%.Results show that there was an induction period at the early stage of reaction.Moreover,it is found that at temperature range of 328-358 K,the formation rate of adipic acid strongly dependents on the temperature and nitric acid concentration.The developed model is used to predict the yield of adipic acid at 359-368 K.The work in this study could provide much knowledge for industrial tubular reactor design.

Heterogeneity analysis of gas-solid flow hydrodynamics in a pilot-scale fluidized bed reactor

Mesoscale drag model is of crucial significance for the reliability and accuracy in coarse-grid EulerianEulerian two-fluid model(TFM)simulations of gas-solid flow hydrodynamics in fluidized bed reactors.Although numerous mesoscale drag models have been reported in the literature,a systematic comparison of their prediction capability from the perspective of heterogeneity analysis is still lacking.In this study,in order to investigate the effect of several typical drag models on the hydrodynamic behaviors,the nonuniformity analysis and the sensitivity to material properties,extensive coarse-grid TFM simulations of a bubbling pilot-scale fluidized bed reactor are carried out.The results demonstrate that the mesoscale drag models outperform the empirical drag model in terms of nonuniformity due to the consideration of the influence of the mesoscale structures on the drag force in the bubbling region.Furthermore,the results reveal that our previously developed three-marker gradient-based drag model considering the solid concentration gradient exhibits satisfactory performance in predicting the bubbling flow hydrodynamics.Besides,the material-property-dependent drag model considering the explicit effect of material properties on drag corrections is most sensitive to the particle diameter.This work provides guideline for possible future improvements of mesoscale models to simulate gas-solid flow more accurately and universally.

Application of kinetics and computational fluid dynamics in pinene isomerization

A reliable kinetic model to describe the effects of various factors on the reaction rate and selectivity of pinene isomerization is developed. Furthermore, computational fluid dynamics(CFD) is applied to simulate the solid–liquid dispersion in reactor. The catalyst Ti M is obtained by improving the composition and structure of hydrated titanium dioxide. The kinetic equation of pinene isomerization is deduced based on reaction mechanism and catalyst deactivation model. The kinetic equation of pinene isomerization reaction is fitted, and the results show that the fitted equation is correlated with the experimental data. The rate and selectivity of pinene isomerization reaction are affected by the amount of catalyst, deactivation of catalyst, structure of catalyst, reaction temperature and water content of catalyst. The solid–liquid distribution of the reactor is calculated by computational fluid dynamics numerical simulation, and the solid–liquid dispersion in commercial scale reactor is more uniform than that in lab-scale reactor.

Interpretable machine learning analysis and automated modeling to simulate fluid-particle flows

The present study extracts human-understandable insights from machine learning(ML)-based mesoscale closure in fluid-particle flows via several novel data-driven analysis approaches,i.e.,maximal information coefficient(MIC),interpretable ML,and automated ML.It is previously shown that the solidvolume fraction has the greatest effect on the drag force.The present study aims to quantitativelyinvestigate the influence of flow properties on mesoscale drag correction(H_(d)).The MIC results showstrong correlations between the features(i.e.,slip velocity(u^(*)_(sy))and particle volume fraction(εs))and thelabel H_(d).The interpretable ML analysis confirms this conclusion,and quantifies the contribution of u^(*)_(sy),εs and gas pressure gradient to the model as 71.9%,27.2%and 0.9%,respectively.Automated ML without theneed to select the model structure and hyperparameters is used for modeling,improving the predictionaccuracy over our previous model(Zhu et al.,2020;Ouyang,Zhu,Su,&Luo,2021).

Study of fluid cell coarsening for CFD-DEM simulations of polydisperse gas–solid flows

Particle polydispersity is ubiquitous in industrial fluidized beds,which possesses a significant impact on hydrodynamics of gas-solid flow.Computational fluid dynamics-discrete element method(CFD-DEM)is promising to adequately simulate gas-solid flows with continuous particle size distribution(PSD)while it still suffers from high computational cost.Corresponding coarsening models are thereby desired.This work extends the coarse-grid model to polydisperse systems.Well-resolved simulations with different PSDs are processed through a filtering procedure to modify the gas-particle drag force in coarse-grid simulations.We reveal that the drag correction of individual particle exhibits a dependence on filtered solid volume fraction and filtered slip velocity for both monodisperse and polydisperse systems.Subsequently,the effect of particle size and surrounding PSD is quantified by the ratio of particle size to Sauter mean diameter.Drag correction models for systems with monodisperse and continuous PSD are developed.A priori analysis demonstrates that the developed models exhibit reliable prediction accuracy.

CFD modeling using heterogeneous reaction kinetics for catalytic dehydrogenation syngas reactions in a fixed-bed reactor

A comprehensive 2D computational fluid dynamics(CFD) model was developed to simulate the flow behavior and catalytic dehydrogenation reaction of syngas in a heterogenous fixed-bed reactor(FBR).The model combined the porous medium CFD model with a reaction kinetics model.To acquire an accurate reaction kinetics model,a comprehensive reaction mechanism was studied for the heterogeneous catalytic dehydrogenation reaction of syngas over a supported metal catalyst.Based on the reaction mechanism and a statistical test,a reliable kinetics model was proposed.The CFD model combined with the above kinetics model was validated with one set of experimental data.The CFD model was also used to predict key reaction variable distributions such as the temperature and the component concentrations in the reactor.