HPC Software for Modelling Chemical Diffusion through Skin Membranes

This project will develop new HPC software that may be applied across a wide range of computational resources from local Beowulf clusters, through to institutional level HPC (such as offered by the White Rose Grid) and up to national HPC resources where necessary. The primary purpose of the software will be to provide accurate three-dimensional models of chemical diffusion through realistic models of mammalian skin. The software developed will enable scientists who seek to understand diffusion processes through such membranes using computational modelling to be able to undertake simulations with more complexity, and hence more realism, that is currently feasible. Our plan is to further develop existing three-dimensional finite element research code, resulting from highly successful, previously funded, EPSRC projects, into robust parallel software that is applicable to a wide range of HPC resources. The reliable modelling, and prediction, of the diffusion of chemicals through skin membranes is a problem that is of great importance to society as a whole. For example, understanding the mechanisms of how penetration into the body occurs is essential in order to predict the consequences of accidental exposure and also when seeking to apply drugs therapeutically to a patient. The main outcome from this project will be a software tool that will enable much more physically realistic cases to be considered than in any previous work. This tool will be usable by non-experts (in computational science) and will be able to fully explore the heterogeneous structure of skin, and how this effects the rate of penetration of a wide range of substances.