Multiscale modelling of pharmaceutical powders: Macroscopic behaviour prediction

Loh, Jonathan C.Y.; Ketterhagen, William R.; Elliott, James A.

doi:10.1063/1.4811892

Cited by 1 publication

(1 citation statement)

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“…However, to the extent that the existing set of first-principles remains incapable of predicting emergent properties, simulation-based description of powder behavior will continue to be limited. For instance, an elegant example of a first-principles based sequential simulation of powder materials, starting with quantum mechanical modeling, followed by molecular mechanics simulation and subsequently DEM modeling, was very successful in predicting density, but not nearly as successful in predicting surface energy (Loh J. et al, 2013). We should point out that, like mass, density is the property of a simple or a complicated system (see definitions above).…”

Section: Powder Complexitymentioning

confidence: 99%

Integrating Particle Microstructure, Surface and Mechanical Characterization with Bulk Powder Processing

Pinal

Carvajal

2020

KONA

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Multiple industrial applications, including pharmaceuticals, rely on the processing of powders. The current powder characterization framework is fragmented into two general areas. One deals with understanding powders from the standpoint of its constituting agents-particles. The other deals with understanding based on the bulkthe collective behavior of particles. While complementary, the two aspects provide distinct pieces of information. Whenever possible, experimental techniques should be used to predict powder behavior. However, it is equally important to recognize that because of the natural complexity of powders, existing predictive approaches will continue to be of limited success for predicting the collective behavior of particles. This article discusses the understanding of powder properties from two perspectives. One is the effect of surface energy at the bulk level (large collections of particles), which controls interactions between powders. This aspect is most useful if studied at the bulk-powder level, not at the single-particle level. Another perspective deals with the physico-mechanical properties of individual particles, responsible for the observed behavior of powders when subjected to mechanical stress from unit operations such as milling. This aspect, which controls the failure mechanism of powders subjected to milling, is most useful if assessed at the single-particle, not at the bulk level. Therefore, in order to fully understand, and eventually predict, or at least effectively model powder behavior, a good-judgement-based combination of microscopic and bulk-level analytical methods is necessary.

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Section: Powder Complexitymentioning

confidence: 99%