HPC Software for Modelling Chemical Diffusion through Skin Membranes

该项目将开发新的HPC软件，可应用于从本地Beowulf集群到机构级HPC（如白色玫瑰网格提供的）以及必要时国家HPC资源的广泛计算资源。该软件的主要目的是提供通过哺乳动物皮肤的真实模型进行化学扩散的精确三维模型。开发的软件将使那些试图利用计算建模来了解通过这种膜的扩散过程的科学家能够进行更复杂的模拟，从而更加现实，这是目前可行的。我们的计划是进一步开发现有的三维有限元研究代码，从非常成功的，以前资助，EPSRC项目，到强大的并行软件，适用于广泛的HPC资源。化学品通过皮肤膜扩散的可靠建模和预测是一个对整个社会非常重要的问题。例如，为了预测意外接触的后果，以及在寻求对患者进行药物治疗时，了解如何渗透到体内的机制至关重要。该项目的主要成果将是一个软件工具，它将使人们能够考虑比以往任何工作都更加实际的情况。该工具将可由非专家（计算科学）使用，并将能够充分探索皮肤的异质结构，以及这如何影响各种物质的渗透率。

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.