Materials Chemistry HEC Consortium (MCC)

超级计算机（HPC）为材料和工艺的模拟主导设计提供了令人兴奋的机会。我们的项目建立在英国材料化学联盟的专业知识基础上，利用世界领先的超级计算机，研究应用和设备中使用的材料的行为，包括薄膜太阳能电池，高容量电池，柔性电子显示器，有毒废物的主机，医疗应用的生物材料，更便宜、更有效地生产绿色燃料和从洗涤剂到药品的大宗和精细化学品，从而改变社会和人们的生活。该项目包括应用驱动和交叉-切割主题集中在当代材料化学和物理学的基本挑战和先进的方法。它汇集了英国的材料学术界，目前代表38所大学。密切的互动将促进快速的进步，新的解决方案和最佳实践，从而实现应用和基础的发展。我们的工作将由一个由国际知名学者、工业专家和合作者组成的咨询小组指导。我们的目标是在现有成员中保持积极的科学努力，并在此过程中吸引志同道合的专业人士和非传统HPC用户。调整材料的性能构成了能源转换，存储和运输研究的支柱，这是英国经济和净零目标的关键应用主题。我们的目标是提高电池和燃料电池以及新型太阳能电池中使用的材料的性能。在反应性和催化，我们将开发几个关键的催化系统的现实模型。目标与循环经济密切相关，包括二氧化碳活化和利用、绿色氨生产、生物质转化和提高工业流程效率以及更有效地减少空气污染。我们将开发环境保护材料，以容纳有毒和/或放射性废物，捕获温室气体进行长期储存，从生物圈中清除毒素和污染物，以改善野生动物和人类健康，并控制太阳能通过窗户的传输。生物材料方面的工作将揭示生物矿化的基本过程，生物矿化驱动骨修复和骨移植，重点是合成骨替代材料。Materials Discovery将支持使用基于全局优化的方法筛选材料，以开发定制的化学掺杂剂，改善设备的所需性能，并搜索药物分子固相的相图。横切主题将关注作为应用主题基础的物质物理和化学的基本问题。它们将处理：预测不同相的形态、原子结构和稳定性的挑战;缺陷及其在材料生长、腐蚀和溶解中的作用，包括体、表面和界面，以及纳米和介观尺度。我们的模拟将研究远离平衡的材料，以及与拓扑自旋电子学有关的量子和纳米材料。软件开发将包括利用机器学习的潜力，显着增加模拟的时间和长度尺度（与基于电子结构的计算相比），而不影响其准确性和预测能力。我们将继续开发新的功能，优化国际领先的材料软件的性能，并与利用量子计算机的研究相联系。我们将继续培训研究生和研究人员使用HPC资源和应用科学软件解决材料问题。作为专家，我们将继续进行关键的知识转移，为英国社会提供从学校到政府资助机构的专业知识。

Supercomputers (HPC) provides exciting opportunities for simulation-led design of materials and processes. Our project builds on the expertise in the UK Materials Chemistry Consortium, to exploit world-leading supercomputers with a programme of research into the behaviour of the materials used in applications and devices including thin-film solar cells, high-capacity batteries, flexible electronic displays, hosts for toxic waste products, biomaterials with medical applications, and cheaper and more efficient production of green fuels and of bulk and fine chemicals from detergents to medicines, thus transforming society and people's lives.The project comprises application-driven and cross-cutting themes focused on fundamental challenges in contemporary materials chemistry and physics and advanced methodology. It brings together the UK's materials academic community, currently representing 38 universities. Close interaction will promote rapid progress, novel solutions, and best practice resulting in both applied and fundamental developments. Our work will be guided by an advisory panel of leading international academics and industrial experts and collaborators. Our goal is to maintain a vigorous scientific endeavour within the current membership and in doing so attract likeminded professionals and non-traditional HPC users.Tuning properties of materials forms the backbone of research in Energy Conversion, Storage and Transport, a key application theme for the UK's economy and net-zero targets. We will aim to improve the performance of materials used in both batteries and fuel cells, as well as novel types of solar cells. In Reactivity and Catalysis, we will develop realistic models of several key catalytic systems. Targets relate strongly to the circular economy and include CO2 activation and utilisation, green ammonia production, biomass conversion and enhancement of efficiency in industrial processes and more effective reduction in air pollution. We will develop environment protecting materials to contain toxic and/or radioactive waste, capture greenhouse gases for long-term storage, remove toxins and pollutants from the biosphere to improve wildlife and human health, and control transmission of solar energy through windows. Work on Biomaterials will reveal the fundamental processes of biomineralisation, which drives bone repair and bone grafting, with a focus on synthetic bone replacement materials. Materials Discovery will support screening materials using global-optimisation-based approaches to develop tailored chemical dopants, improving the desired property of a device, and searching the phase diagram for solid phases of a pharmaceutical drug molecule.Crosscutting themes will focus on basic issues in the physics and chemistry of matter that underlie the application themes. They will address: challenges in predicting the morphology, atomic structure and stability of different phases; defects and their role in material growth, corrosion and dissolution in Bulk, Surfaces and Interfaces, and at Nano- and meso-scales. Our simulations will investigate materials far from equilibrium, as well as quantum and nano-materials with links to topological spintronics. Software developments will include utilising machine learnt potentials, significantly increasing the time- and length-scales of simulations (compared to electronic structure-based calculations) without compromising their accuracy and predictive power. We will continue to develop new functionalities and optimise performance of internationally leading materials software and link to research exploiting quantum computers.We will continue training postgraduate students and researchers in the use of HPC resources and application of scientific software to materials problems. As experts, we will continue to perform the crucial knowledge transfer providing expertise to the UK society from the school level up to the Government funding agencies.