Module 3 - Mathematical and computer modelling
Mathematical and computer modelling of mass transport are standard tools in many engineering disciplines. They have, however, not been as successfully used in questions regarding mass transport in soft biomaterials because of the large degree of material heterogeneity and the difficulty to use mathematics in a quantitative way without using average or mean field models. Computer modelling is foreseen to increase also for soft biomaterials. Recently, due to hardware breakthrough, the computational time has decreased substantially making computer modelling of mass transport possible even in highly complex 3-dimensional structures and geometries.
In this module we use mathematical and computer modelling to study 3-dimensional flow and diffusion through biomaterial structures at the nano and micrometer length scale. This module is very closely connected to the modules 1 and 2 in which diffusion and flow in complex material structures are characterized. The main goal here is to find the intrinsic mass transport – microstructure relationships. Simulation results are compared with some experimental data and used to design materials in module 4. Our goal is to be able to simulate both diffusion and flow in soft biomaterials with very complex structures taking surface interactions into account. Therefore, we have developed the computer program Gesualdo, which uses the lattice Boltzmann method to perform such simulations, and continuously improve the methodology and program to be able to cope with more complicated structures. Other interesting research questions are how to design materials and how to predict the relationship between molecular properties of biomaterials and their supramolecular assemblies by using self-assembly processes. We are also interested in measuring systems for extensional properties.