Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/109040
Title: New insights into diffusion in 3D crowded media by Monte Carlo simulations: Effect of size, mobility and spatial distribution of obstacles
Author: Vilaseca i Font, Eudald
Isvoran, Adriana
Madurga Díez, Sergio
Pastor, Isabel
Garcés, Josep Lluís
Mas i Pujadas, Francesc
Keywords: Mètode de Montecarlo
Difusió
Teoria de models
Macromolècules
Monte Carlo method
Diffusion
Model theory
Macromolecules
Issue Date: 2011
Publisher: Royal Society of Chemistry
Abstract: Particle diffusion in crowded media was studied through Monte Carlo simulations in 3D obstructed lattices. Three particular aspects affecting the diffusion, not extensively treated in three-dimensional geometry, were analysed: the relative particle-obstacle size, the relative particle-obstacle mobility and the way of having the obstacles distributed in the simulation space (randomly or uniformly). The results are interpreted in terms of the parameters that characterize the time dependence of the diffusion coefficient: the anomalous diffusion exponent (), the crossover time from anomalous to normal diffusion regimes (τ) and the long time diffusion coefficient (D*). Simulation results indicate that there is a more anomalous diffusion (smaller ) and lower long time diffusion coefficient (D*) when obstacle concentration increases, and that, for a given total excluded volume and immobile obstacles, the anomalous diffusion effect is less important for bigger size obstacles. However, for the case of mobile obstacles, this size effect is inverted yielding values that are in qualitatively good agreement with in vitro experiments of protein diffusion in crowded media. These results underline that the pattern of the spatial partitioning of the obstacle-excluded volume is a factor to be considered together with the value of the excluded volume itself.
Note: Versió postprint del document publicat a: https://doi.org/10.1039/C0CP01218A
It is part of: Physical Chemistry Chemical Physics, 2011, vol. 13, num. 16, p. 7396-7407
Related resource: https://doi.org/10.1039/C0CP01218A
URI: http://hdl.handle.net/2445/109040
ISSN: 1463-9076
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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