3D random walk model of diffusion in human Hypo- and Hyper- mineralized collagen fibrils.

Bone tissue is composed at the nanoscale of apatite minerals, collagen molecules and water that form the mineralized collagen fibril (MCF). Water has a crucial role in bone biomineralization. We developed a 3D random walk model to investigate the water diffusion process within the MCF for three different scenarios, namely low, intermediate and high mineral volume fraction. The MCF geometric model is obtained after applying 6·106 translational and rotational perturbations to an ordered arrangement of mineral. Subsequently, we compute 300 random trajectories of water molecules within the MCF for each mineral volume fraction. Every trajectory is constituted of up to 500 k positions of the water particle. We determined the diffusion coefficient from the linear fit of the mean squared displacement of water molecules as a function of time. We investigate changes in the diffusivity values in relation to variation of bone mineral content. The analysis performed on the random walk data, for all mineralization conditions, leads to diffusion coefficients in good agreement with the diffusivity outcomes achieved from previous experimental studies. Thus, the 3D geometrical configuration adopted in this numerical study appears suitable for modelling the MCF with different volume fractions, from hypo- to hyper-mineralized conditions. We observed that low mineral content is associated with an increase of the water diffusion, while lower values of diffusivity are determined in hypermineralized conditions. In agreement with experimental data, our results highlight the influence of the structural alterations on the mass transport properties.