CFD-PBM Simulation of Nickel-Manganese-Cobalt Hydroxide Co-precipitation in CSTR

The co-precipitation of Ni 0.8 Mn 0.1 Co 0.1 (OH) 2 in a pilot-scale CSTR is simulated by adopting the CFD-PBM approach combined with the operator-splitting method. It is shown that the excessive total computational time can affect the applicability of the approach, hence necessity of using massive parallel calculations. However, the effectiveness of the parallel calculation is limited unless an algorithm is implemented to balance the load of the source integration across computing processors

CFD-PBE modelling of continuous Ni-Mn-Co hydroxide co-precipitation for Li-ion batteries

A modelling framework is proposed to simulate the co-precipitation of Ni-Mn-Co hydroxide as precursor of cathode material for lithium-ion batteries. It integrates a population balance equation with computational fluid dynamics to describe the evolution of the particle size in (particularly continuous) co-precipitation processes. The population balance equation is solved by employing the quadrature method of moments. In addition, a multi-environment micromixing model is employed to consider the potential effect of molecular mixing on the fast co-precipitation reaction. The modelling framework is used to investigate the co-precipitation of Ni0.8Mn0.1Co0.1(OH)2 in a multi-inlet vortex micromixer, as a suitable candidate for the study of fast co-precipitation processes in continuous mode. Finally, the simulation results are discussed, and the role of the different phenomena involved in the formation and evolution of particles is identified by inspecting the predicted trends

Numerical and Experimental Analysis of the Daughter Distribution in Liquid-Liquid Stirred Tanks

The drop size distributions (DSDs) of a dilute immiscible liquid-liquid mixture were measured in a fully turbulent stirred tank operating at different impeller speeds. The results were used to infer the best daughter distribution function (DDF) leading to the best reproduction of the shape of the DSD. Bell-shaped, U-shaped, M-shaped, and uniform statistical DDFs were studied, producing from two to four daughters from each breakup event. A simplified approach from the literature was adopted to solve the population balance equation that considers the spectrum of the turbulence inside the tank obtained from computational fluid dynamics simulations. The U-shaped distribution producing four fragments better reproduces the shape of the experimental DSD in the studied system

CFD-DEM characterization and population balance modelling of a dispersive mixing process

This work investigates the breakup dynamics of solid agglomerates in a polymer compounding operation, by using computational fluid dynamics (CFD) simulations together with discrete element method (DEM) simulations. CFD simulations are used to compute the flow field and the shear stress distribution inside a 2D section of a typical internal mixer for polymer compounding. DEM simulations are instead used to predict the mechanical response of the agglomerates and to detect the critical viscous shear stress needed to induce breakup. DEM breakup data and viscous stress distributions are correlated by a first–time passage–statistics and used to calibrate a population balance model. The work returned detailed insights into the flow field characteristics and into the dispersive mixing kinetics. The simulation strategy herein reported can be adapted to study generic solid–liquid disperse flows in which the breakup of the solid phase is found at the core of the system behaviour

Computational Modeling of Magnesium Hydroxide Precipitation and Kinetics Parameters Identification

Magnesium is a critical raw material and its recovery as Mg(OH)2 from saltwork brines can be realized via precipitation. The effective design, optimization, and scale-up of such a process require the development of a computational model accounting for the effect of fluid dynamics, homogeneous and heterogeneous nucleation, molecular growth, and aggregation. The unknown kinetics parameters are inferred and validated in this work by using experimental data produced with a T2mm-mixer and a T3mm-mixer, guaranteeing fast and efficient mixing. The flow field in the T-mixers is fully characterized by using the k-ϵ turbulence model implemented in the computational fluid dynamics (CFD) code OpenFOAM. The model is based on a simplified plug flow reactor model, instructed by detailed CFD simulations. It incorporates Bromley’s activity coefficient correction and a micro-mixing model for the calculation of the supersaturation ratio. The population balance equation is solved by exploiting the quadrature method of moments, and mass balances are used for updating the reactive ions concentrations, accounting for the precipitated solid. To avoid unphysical results, global constrained optimization is used for kinetics parameters identification, exploiting experimentally measured particle size distribution (PSD). The inferred kinetics set is validated by comparing PSDs at different operative conditions both in the T2mm-mixer and the T3mm-mixer. The developed computational model, including the kinetics parameters estimated for the first time in this work, will be used for the design of a prototype for the industrial precipitation of Mg(OH)2 from saltwork brines in an industrial environment

A CFD-DEM approach to study the breakup of fractal agglomerates in an internal mixer

In this work we present a method to investigate the breakup of filler agglomerates in an internal mixer during a compounding operation. The method employs computational fluid dynamics (CFD) simulations along with discrete element method (DEM) simulations. CFD simulations are performed to compute the flow field inside a 2D section of a typical batch internal mixer with two tangential rotors. During the CFD simulation, we assume the filler agglomerates to behave as tracer particles, carried passively by the flow. The trajectory of the tracers, together with the experienced velocity gradients, are fed to a DEM code, built in the framework of Stokesian dynamics. The code computes the mechanical response of the agglomerates along the trajectory, from which it is finally possible to ascertain the occurrence of breakup. Simulations are performed to evaluate the robustness of the method on two different rotor speed ratio conditions and varying agglomerate strength