Decoupling calibration and coarse-graining: Quest for a generalized parameter set for DEM simulation of pharmaceutical powder

IF 4.5 2区工程技术 Q2 ENGINEERING, CHEMICAL

Powder Technology Pub Date : 2025-03-08 DOI:10.1016/j.powtec.2025.120903

Lokeshwar Mahto , Jayanta Chakraborty , Jitendra Kumar , Anurag Tripathi , Maitraye Sen , William Ketterhagen

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引用次数: 0

Abstract

Calibration of particle contact model parameters is of paramount importance in the context of DEM simulations. However, to date, no foolproof calibration technique is available which can give a generalized set of parameters for a given powder. In addition, parameters are obtained for a given coarse-graining ratio. In this work, we demonstrate a method where these two, namely, coarse-graining and calibration are decoupled by using resolved (experimental size) particles for calibration. This was achieved by choosing an appropriate surrogate system (containing a manageable number of particles) for the calibration and leveraging simulation techniques such as periodic boundary conditions. In this study, we used the bulk calibration approach with the help of Artificial Neural Networks to calibrate the DEM contact model parameters for Lactose Fast Flo 316, an important excipient for the pharmaceutical industry. The parameters were obtained using a wedge-shaped hopper as a small-surrogate system, and the extracted parameters were validated using other systems (wedge-hopper with a rotating cylinder near the discharge area, and a tablet-press feeder) to show that the parameters are not system-dependent. Also, a maximum limit for the coarse-grain ratio was determined up to which the resolved calibrated parameters could be used. Finally, the parameter set was validated using a Korsch XL100 tablet press feeder experiment and corresponding DEM simulation using multilevel and fixed coarse-graining.

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来源期刊

Powder Technology 工程技术-工程：化工

CiteScore

9.90

自引率

15.40%

发文量

1047

审稿时长

46 days

期刊介绍： Powder Technology is an International Journal on the Science and Technology of Wet and Dry Particulate Systems. Powder Technology publishes papers on all aspects of the formation of particles and their characterisation and on the study of systems containing particulate solids. No limitation is imposed on the size of the particles, which may range from nanometre scale, as in pigments or aerosols, to that of mined or quarried materials. The following list of topics is not intended to be comprehensive, but rather to indicate typical subjects which fall within the scope of the journal's interests: Formation and synthesis of particles by precipitation and other methods. Modification of particles by agglomeration, coating, comminution and attrition. Characterisation of the size, shape, surface area, pore structure and strength of particles and agglomerates (including the origins and effects of inter particle forces). Packing, failure, flow and permeability of assemblies of particles. Particle-particle interactions and suspension rheology. Handling and processing operations such as slurry flow, fluidization, pneumatic conveying. Interactions between particles and their environment, including delivery of particulate products to the body. Applications of particle technology in production of pharmaceuticals, chemicals, foods, pigments, structural, and functional materials and in environmental and energy related matters. For materials-oriented contributions we are looking for articles revealing the effect of particle/powder characteristics (size, morphology and composition, in that order) on material performance or functionality and, ideally, comparison to any industrial standard.