The primary goal of this work is to assess the effect of excluded volume interactions on the diffusion controlled release of drug molecules from a spherical, neutral, inert, and cross-linked device of nanometric size. To this end, coarse-grained simulations of the release process were performed. In this way, the inner structure and topology of the polymer network can be explicitly taken into account as well. Our in silico experiments reveal that the boundary condition of constant surface concentration is not appropriate for nanogels. In particular, the predictions based on the perfect sink condition clearly overestimate the fraction of drug released. In addition, these simulations provide values for the release exponent that depends on both the diameter of drug molecules and the number of drug molecules loaded in the matrix, which clearly contrasts with the classical prediction of a constant release exponent. Consequently, the widely used classification of drug release mechanisms based on this kinetic exponent must be extended to include new situations.
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14 January 2020
Research Article|
January 08 2020
Coarse-grained simulations of diffusion controlled release of drugs from neutral nanogels: Effect of excluded volume interactions
José Alberto Maroto-Centeno
;
José Alberto Maroto-Centeno
Departamento de Física, Escuela Politécnica Superior de Linares, Universidad de Jaén
, 23700 Linares, Jaén, Spain
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Manuel Quesada-Pérez
Manuel Quesada-Pérez
a)
Departamento de Física, Escuela Politécnica Superior de Linares, Universidad de Jaén
, 23700 Linares, Jaén, Spain
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
José Alberto Maroto-Centeno
Manuel Quesada-Pérez
a)
Departamento de Física, Escuela Politécnica Superior de Linares, Universidad de Jaén
, 23700 Linares, Jaén, Spain
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 152, 024107 (2020)
Article history
Received:
October 28 2019
Accepted:
December 18 2019
Citation
José Alberto Maroto-Centeno, Manuel Quesada-Pérez; Coarse-grained simulations of diffusion controlled release of drugs from neutral nanogels: Effect of excluded volume interactions. J. Chem. Phys. 14 January 2020; 152 (2): 024107. https://doi.org/10.1063/1.5133900
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