ABSTRACT
The purpose of this study was to investigate the deformation behavior of non-spherical particles during high-load compaction using the multi-contact discrete element method (MC-DEM). To account for non-spherical particles, the bonded multi-sphere method (BMS), which incorporates intragranular bonds between particles, and the conventional multi-sphere (CMS), where overlaps between particles are allowed to form a rigid body, were used. Several test cases were performed to justify the conclusions of this study. The bonded multi-sphere method was first employed to study the compression of a single rubber sphere. This method's ability to naturally handle large elastic deformations is demonstrated by its agreement with experimental data. This result was validated further through detailed finite element simulations (multiple particle finite element method (MPFEM)). Furthermore, the conventional multi-sphere (CMS) approach, in which overlaps between particles are allowed to form a rigid body, was used for the same objective, and revealed the limitations of this method in successfully capturing the compression behavior of a single rubber sphere. Finally, the uniaxial compaction of a microcrystalline cellulose-grade material, Avicel® PH 200 (FMC BioPolymer, Philadelphia, PA, USA), subjected to high confining conditions was studied using the BMS method. A series of simulation results was obtained with realistic non-spherical particles and compared with the experimental data. For a system composed of non-spherical particles, the multi-contact DEM showed very good agreement with experimental data.
ABSTRACT
The purpose of this work is to simulate the powder compaction of pharmaceutical materials at the microscopic scale in order to better understand the interplay of mechanical forces between particles, and to predict their compression profiles by controlling the microstructure. For this task, the new framework of multi-contact discrete element method (MC-DEM) was applied. In contrast to the conventional discrete element method (DEM), MC-DEM interactions between multiple contacts on the same particle are now explicitly taken into account. A new adhesive elastic-plastic multi-contact model invoking neighboring contact interaction was introduced and implemented. The uniaxial compaction of two microcrystalline cellulose grades (Avicel® PH 200 (FMC BioPolymer, Philadelphia, PA, USA) and Pharmacel® 102 (DFE Pharma, Nörten-Hardenberg, Germany) subjected to high confining conditions was studied. The objectives of these simulations were: (1) to investigate the micromechanical behavior; (2) to predict the macroscopic behavior; and (3) to develop a methodology for the calibration of the model parameters needed for the MC-DEM simulations. A two-stage calibration strategy was followed: first, the model parameters were directly measured at the micro-scale (particle level) and second, a meso-scale calibration was established between MC-DEM parameters and compression profiles of the pharmaceutical powders. The new MC-DEM framework could capture the main compressibility characteristics of pharmaceutical materials and could successfully provide predictions on compression profiles at high relative densities.
