权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

Support for the UKCP consortium

支持 UKCP 联盟

基本信息

批准号：
EP/K013564/1
负责人：
Matthew Probert
金额：
$ 50.44万
依托单位：
University of York
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2013
资助国家：
英国
起止时间：
2013 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FK013564%2F1
关键词：
Support UKCP consortium

项目摘要

Many technological advances in modern day life are dependent upon the development of new materials or better control and understanding of existing materials. Understanding the detailed properties of materials has therefore never been more important. The development of high quality computer simulation techniques has played an increasing significant role in this endeavour over recent years. The UK has been at the forefront of this new wave, and the UKCP consortium has played an important part, in both developing computer codes and algorithms, and exploiting these new advances to increase our understanding of many industrially relevant materials and processes.The preferred mechanism for providing computational resources on HECToR is via HPC Consortia, and UKCP is onesuch, containing 19 different nodes. Each node is a different University Department and is represented by one key academic - see the "Linked Proposals" or the Track Record for a complete list of current members of UKCP. This proposal seeks computational support for a large body of research (see "Other Support") with a substantial allocation of HECToR resources and also the support of a named PDRA. The PDRA will assist with training and supporting different members of the consortium in using the principle codes used within the consortium (e.g. CASTEP), and also develop some of the new code features required to complete some of these projects.The research described in this proposal will make significant impacts on many areas of future technology, such as the development of improved materials for battery electrodes, solar cells and hydrogen-storage materials, each of which will help the move towards zero-pollution cars in the future. Some very applied parts of the proposal will study superalloys for use in engine turbine blades, or the properties of glasses used for storing nuclear waste materials. Other parts of the proposal will study the structure of materials with high accuracy, including subtle effects like dispersion forces and quantum nuclear effects, which may lead to better materials in the future. Other projects focus on a better understanding of existing materials, such as the interaction of proteins and DNA, or the operation of ligand-gated ion channels in cells.As part of this proposal, the researchers will have to develop new algorithms and theoretical improvements that will increase our simulation abilities, either by increasing the accuracy and reliability of calculations, or by enabling us to simulate bigger systems for longer. These will enable the next generation of simulations and further widen our computational horizons.The research proposed does not easily fit into any of the traditional categories of 'physics' or 'chemistry' etc. Instead, the UKCP is a multi-disciplinary consortium using a common theoretical foundation to advance many different areas of materials-based science which has the potential for significant impact both in the short and long-term.

现代生活中的许多技术进步都依赖于新材料的开发或对现有材料更好的控制和理解。因此，了解材料的详细特性从未像现在这样重要。近年来，高质量计算机模拟技术的发展在这方面发挥了越来越重要的作用。英国一直处于这一新浪潮的前沿，UKCP联盟在开发计算机代码和算法以及利用这些新进展来增加我们对许多工业相关材料和工艺的理解方面发挥了重要作用。在HECToR上提供计算资源的首选机制是通过HPC财团，UKCP就是其中之一，包含19个不同的节点。每个节点是一个不同的大学院系，并由一个关键学者代表-参见“链接提案”或跟踪记录，以获得UKCP当前成员的完整列表。该提案寻求对大量研究的计算支持（见“其他支持”），其中包括HECToR资源的大量分配以及命名为PDRA的支持。PDRA将协助培训和支持联盟的不同成员使用联盟内使用的主要代码（例如CASTEP），并开发完成其中一些项目所需的一些新代码功能。本提案中描述的研究将对未来技术的许多领域产生重大影响，例如电池电极、太阳能电池和储氢材料的改进材料的开发，每一项都将有助于未来零污染汽车的发展。该提案的一些非常实用的部分将研究用于发动机涡轮叶片的高温合金，或用于储存核废料的玻璃的性能。该提案的其他部分将以高精度研究材料的结构，包括色散力和量子核效应等微妙效应，这可能会导致未来更好的材料。其他项目侧重于更好地理解现有材料，如蛋白质和DNA的相互作用，或细胞中配体门控离子通道的运作。作为这项提议的一部分，研究人员必须开发新的算法和理论改进，以提高我们的模拟能力，要么通过提高计算的准确性和可靠性，要么通过使我们能够更长时间地模拟更大的系统。这将使下一代模拟成为可能，并进一步拓宽我们的计算视野。拟议的研究不容易归入任何传统的“物理”或“化学”等范畴。相反，UKCP是一个多学科联盟，使用共同的理论基础来推进材料科学的许多不同领域，这些领域在短期和长期都有可能产生重大影响。