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**Harvard**

Kaunisto, E., Rasmuson, A., Bergenholtz, J., Remmelgas, J., Lindfors, L. och Folestad, S. (2013) *Fundamental mechanisms for tablet dissolution: Simulation of particle deaggregation via brownian dynamics*.

** BibTeX **

@article{

Kaunisto2013,

author={Kaunisto, Erik and Rasmuson, Anders and Bergenholtz, Johan and Remmelgas, J. and Lindfors, L. and Folestad, S.},

title={Fundamental mechanisms for tablet dissolution: Simulation of particle deaggregation via brownian dynamics},

journal={Journal of Pharmaceutical Sciences},

issn={0022-3549},

volume={102},

issue={5},

pages={1569-1577},

abstract={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.},

year={2013},

keywords={algorithm, colloid, dynamic simulation, in silico modeling, mathematical model, colloidal particles, drug release, capsules, agglomeration, diffusion, models},

}

** RefWorks **

RT Journal Article

SR Electronic

ID 177258

A1 Kaunisto, Erik

A1 Rasmuson, Anders

A1 Bergenholtz, Johan

A1 Remmelgas, J.

A1 Lindfors, L.

A1 Folestad, S.

T1 Fundamental mechanisms for tablet dissolution: Simulation of particle deaggregation via brownian dynamics

YR 2013

JF Journal of Pharmaceutical Sciences

SN 0022-3549

VO 102

IS 5

SP 1569

OP 1577

AB 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.

LA eng

DO 10.1002/jps.23507

LK http://dx.doi.org/10.1002/jps.23507

OL 30