MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM

高端计算（HEC）为理解、开发和越来越多地预测复杂材料的特性提供了令人兴奋的机会；随着硬件能力的增长，这些技术的范围和能力也在不断扩大。该项目将以英国材料化学高端计算联盟的专业知识为基础，利用世界领先的英国高等商学院设施，在功能材料（即具有重要性质和应用的材料）的化学和物理方面进行广泛的研究。该项目将有八个主要主题领域。能源材料显然是至关重要的，HEC的模拟提供了在建模和预测能量存储设备（包括电池和燃料电池）中使用的材料特性方面取得快速进展的机会；以及能源生产技术中使用的材料。在催化科学中，我们将开发几种关键催化系统的现实模型，包括那些用于碳氢化合物选择性氧化的系统。表面和界面控制着许多材料的特性和过程，包括晶体生长和溶解；模拟现在对于开发详细和真实的模型至关重要。对环境材料的研究正在迅速发展，模拟为探索矿物对污染物的固定化和放射性废物的封装等问题提供了新的机会。缺陷和纳米化学在催化和电子学中都有广泛的应用，大规模的模拟对于理解基本的结构和电子性质是必不可少的。生物材料科学已经发展成为一个令人兴奋和具有挑战性的领域，模拟将提供对复合材料特性和生物矿化基本过程的见解。“软物质”提出了新颖而迷人的问题，特别是与生物系统中重要的胶体、聚合物和凝胶的性质有关。为了进行这些困难和具有挑战性的模拟，我们将需要针对最新一代HEC设施的性能进行优化的计算机代码，而该项目将在开发代码方面发挥主导作用，以利用新设施。

High End Computing (HEC) offers exciting opportunities in understanding, developing and increasingly predicting the properties of complex materials; and the scope and power of the techniques continues to expand as the capability of the hardware grows. This project will build on the expertise in the UK Materials Chemistry High End Computing Consortium, in order to exploit the world-leading UK HEC facilities in a wide-ranging programme of research in the chemistry and physics of functional materials, i.e. materials that have important properties and applications. The project will have eight main thematic areas. Energy materials are clearly of key importance, and simulations with HEC offer the opportunity of rapid progress both in modelling and predicting the properties of materials used in energy storage devices, including both batteries and fuel cells; and in materials employed in energy generation technologies. In catalytic science, we will develop realistic models of several key catalytic systems including those used in selective oxidation of hydrocarbons. Surfaces and interfaces control many materials properties and processes including crystal growth and dissolution; simulations are now vital in developing detailed and realistic models. Research into environmental materials is developing rapidly, and simulations offer new opportunities to probe problems such as the immobilisation of pollutants by minerals and the encapsulation of radioactive waste. Defect and nano-chemistry have extensive applications in both catalysis and electronics, and large-scale simulations are essential to understand fundamental structural and electronic properties. Biomaterials science has developed into an exciting and challenging field, and simulations will provide insights into the properties of composites and the fundamental processes of biomineralisation. "Soft Matter" poses novel and fascinating problems, particularly relating to the properties of colloids, polymers and gels of importance in biological systems. To undertake these difficult and challenging simulations we will need computer code that is optimised for performance on the latest generation of HEC facilities, and the project will play a leading role in the development of code, which can exploit the new facilities.