Mass release curves as the constitutive curves for modeling diffusive transport within biological tissue. (1st January 2018)

• Record Type: Journal Article
• Authors: Kojic, M.; Milosevic, M.; Kojic, N.; Koay, E.J.; Fleming, J.B.; Ferrari, M.; Ziemys, A.
• Is Part Of: Computers in biology and medicine. Volume 92(2018)
• Page Start: 156
• Page End: 167
• Publication Date: 2018-01-01
• Subjects: Diffusion -- Porous material -- Biological tissue -- Mass release curve -- Equivalent diffusion coefficient -- Multiscale model -- Numerical homogenization; Medicine -- Data processing -- Periodicals; Biology -- Data processing -- Periodicals; 610.285
• DOI: 10.1016/j.compbiomed.2016.06.026
• Languages: English
• ISSNs: 0010-4825

Abstract

Abstract: In diffusion governed by Fick's law, the diffusion coefficient represents the phenomenological material parameter and is, in general, a constant. In certain cases of diffusion through porous media, the diffusion coefficient can be variable (i.e. non-constant) due to the complex process of solute displacements within microstructure, since these displacements depend on porosity, internal microstructural geometry, size of the transported particles, chemical nature, and physical interactions between the diffusing substance and the microstructural surroundings. In order to provide a simple and general approach of determining the diffusion coefficient for diffusion through porous media, we have introduced mass release curves as the constitutive curves of diffusion. The mass release curve for a selected direction represents cumulative mass (per surface area) passed in that direction through a small reference volume, in terms of time. We have developed a methodology, based on numerical Finite Element (FE) and Molecular Dynamics (MD) methods, to determine simple mass release curves of solutes through complex media from which we calculate the diffusion coefficient. The diffusion models take into account interactions between solute particles and microstructural surfaces, as well as hydrophobicity (partitioning). We illustrate the effectiveness of our approach on several examples of complex composite media, including an imaging-based analysis of diffusion through pancreatic cancer tissue. The presented work offers an insight into the role of mass release curves in describing diffusion through porous media in general, and further in case of complex composite media such as biological tissue. Highlights: Diffusion within porous media with complex microstructure. Interaction with surfaces within microstructure and partitioning. Mass release curves as constitutive curves for diffusion. Implementation to diffusive transport within biological tissue.