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Fundamental mechanisms for tablet dissolution: Simulation of particle deaggregation via brownian dynamics

Erik Kaunisto (Institutionen för kemi- och bioteknik, Kemisk apparatteknik) ; Anders Rasmuson (Institutionen för kemi- och bioteknik, Kemisk apparatteknik) ; Johan Bergenholtz ; J. Remmelgas ; L. Lindfors ; S. Folestad
Journal of Pharmaceutical Sciences (0022-3549). Vol. 102 (2013), 5, p. 1569-1577.
[Artikel, refereegranskad vetenskaplig]

For disintegrating tablet formulations, deaggregation of small particles is sometimes one of the rate-limiting processes for drug release. Because the tablets contain particles that are in the colloidal size range, it may be assumed that the deaggregation process, at least qualitatively, is governed by Brownian motion and electrostatic and van der Waals interactions, where the latter two can be described by a Derjaguin–Landau–Verwey–Overbeek interaction potential. On the basis of this hypothesis, the present work investigates the applicability of Brownian dynamics (BD) simulations as a tool to understand the deaggregation mechanism on a fundamental level. BD simulations are therefore carried out to determine important deaggregation characteristics such as the so-called mean first passage time (MFPT) and first passage time distribution (FPTD) for various two-, three-, and four-particle aggregates. The BD algorithm is first validated and tuned by comparison with analytical expressions for the MFPT and FPTD in the two-particle case. It is then shown that the same algorithm can also be used for the three-particle case. Lastly, the simulations of three- and four-particle aggregates show that the initial shape of the aggregates may significantly affect the deaggregation time.

Nyckelord: algorithm, colloid, dynamic simulation, in silico modeling, mathematical model, colloidal particles, drug release, capsules, agglomeration, diffusion, models

Denna post skapades 2013-05-23. Senast ändrad 2015-12-17.
CPL Pubid: 177258


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Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Kemisk apparatteknik (2005-2014)
Institutionen för kemi och molekylärbiologi (GU)


Farmaceutisk vetenskap

Chalmers infrastruktur