HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM

高端计算材料化学联盟

• 批准号: EP/R029431/1
• 负责人: Scott Woodley
• 金额: $ 62.35万
• 依托单位: University College London
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2018
• 资助国家: 英国
• 起止时间: 2018 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FR029431%2F1
• 关键词: END; COMPUTING; MATERIALS; CHEMISTRY; CONSORTIUM

High End Computing (HEC), or supercomputers, provides exciting opportunities in understanding and increasingly predicting the properties of complex materials through atomistic and electronic structure modelling. The scope and power of our simulations rely on the software we create to match the expanding capabilities provided by the latest development in hardware. Our project will build on the expertise in the UK HEC Materials Chemistry Consortium, to exploit the UK's world-leading supercomputer in a wide-ranging programme of research in the chemistry and physics of functional materials that are used in applications and devices including solar cells, light powerful eco batteries, large flexible electronic displays, self-cleaning and smart windows, improved mobile phones, cheaper and more efficient production of bulk and fine chemicals from detergents to medicines; and thus transforming lives of people and society.The project will develop five themes in applications and three on fundamental aspects of materials, bringing together the best minds of the UK academic community who represent over 25 universities. Close collaboration and scientific interactions between our themes will promote rapid progress and advancement of novel solutions benefiting both applied and fundamental developments. Tuning properties of materials forms the backbone of research in Energy Generation, Storage and Transport, which is a key application theme for UK's economy, which relies heavily on power consumption. We will target the performance of materials used in both batteries and fuel cells; and novel types of solar cells. In Reactivity and Catalysis, we will develop realistic models of several key catalytic systems. Targets include increasing efficiency in industrial processes and more efficient reduction in pollution, including exhaust fumes of petrol or diesel vehicles. New Environmental and Smart Materials will safely store radioactive waste, capture greenhouse gases for long-term storage, filter toxins and pollutants from water, thus improving our environment. This theme will also focus on smart materials used in self cleaning windows, and windows that allow heat from sunlight to enter or be reflected depending on the current temperature of the glass. Research in Soft Matter and Biomaterials will reveal the fundamental processes of biomineralisation, which drives bone repair and bone grafting; with a focus on synthetic bone replacement materials. Soft matter also poses novel and fascinating problems, particularly relating to the properties of colloids, polymers and gels. Materials Discovery will support both screening and global optimisation based approaches to a broad range of materials. Applications include, for example, screening different chemical dopants, which directly affects a targeted physical property of the material, to improve the desired property of a device, and searching the phase diagram for solid phases of a pharmaceutical drug molecule. As different solid phases of a molecule will typical dissolve at different rates, it is extremely important to administer the correct form or a higher/lower dose will result.Fundamental themes cover research in physics and chemistry of matter organised at all scales from Bulk to Surfaces and Interfaces to Low Dimensional Materials (e.g. nanotubes and particles). The challenges are in addressing the morphology, atomic structure and stability of different phases; defects and their effects; material growth, corrosion and dissolution; the structure and behaviour of interfaces. Example applications of nanomaterials include: in suntan lotions, smart windows and pigments, drug delivery, etc.To undertake these difficult and challenging simulations we will need computer software that can accurately model, both reproduce and predict, the materials of interest at the atomic and electronic scale. It is essential that our software is optimised for performance on the latest supercomputers.

高端计算（HEC）或超级计算机通过原子和电子结构建模为理解和越来越多地预测复杂材料的性质提供了令人兴奋的机会。我们模拟的范围和能力依赖于我们创建的软件，以匹配硬件最新发展所提供的扩展功能。我们的项目将建立在英国HEC材料化学联盟的专业知识基础上，利用英国世界领先的超级计算机进行广泛的功能材料化学和物理研究计划，这些材料用于太阳能电池，轻型强大的生态电池，大型柔性电子显示器，自清洁和智能窗户，改进的移动的手机，该项目将开发五个应用主题和三个材料基本方面的主题，汇集英国学术界最优秀的人才，代表超过25所大学。我们的主题之间的密切合作和科学互动将促进新解决方案的快速进展和进步，使应用和基础发展都受益。调整材料的性能构成了能源生产、储存和运输研究的支柱，这是英国经济的一个关键应用主题，英国经济严重依赖电力消耗。我们的目标是电池和燃料电池中使用的材料的性能;以及新型太阳能电池。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。目标包括提高工业过程的效率和更有效地减少污染，包括汽油或柴油车辆的废气。新的环保和智能材料将安全地储存放射性废物，捕获温室气体进行长期储存，过滤水中的毒素和污染物，从而改善我们的环境。该主题还将关注自清洁窗户中使用的智能材料，以及根据玻璃当前温度允许阳光热量进入或反射的窗户。软物质和生物材料的研究将揭示生物矿化的基本过程，这将推动骨修复和骨移植;重点是合成骨替代材料。软物质也提出了新的和迷人的问题，特别是有关胶体，聚合物和凝胶的性质。材料发现将支持筛选和基于全球优化的方法，以广泛的材料。应用包括，例如，筛选不同的化学掺杂剂，其直接影响材料的目标物理性质，以改善装置的期望性质，以及搜索药物分子的固相的相图。由于分子的不同固相通常会以不同的速率溶解，因此使用正确的形式非常重要，否则会导致更高/更低的剂量。基本主题涵盖从体积到表面和界面到低维材料（例如纳米管和颗粒）的所有尺度上组织的物质的物理和化学研究。挑战在于解决不同相的形态、原子结构和稳定性;缺陷及其影响;材料生长、腐蚀和溶解;界面的结构和行为。纳米材料的应用实例包括：在防晒乳液，智能窗户和颜料，药物输送等。为了进行这些困难和具有挑战性的模拟，我们将需要计算机软件，可以准确地建模，既复制和预测，在原子和电子尺度的感兴趣的材料。我们的软件必须针对最新超级计算机的性能进行优化。

项目成果

The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study

• DOI: 10.1016/j.cattod.2020.09.001
• 发表时间: 2021-09-22
• 期刊: CATALYSIS TODAY
• 影响因子: 5.3
• 作者: Agarwal, Nishtha;Thomas, Liam;Willock, David J.
• 通讯作者: Willock, David J.

Creating a regular array of metal-complexing molecules on an insulator surface at room temperature.

• DOI: 10.1038/s41467-020-20189-x
• 发表时间: 2020-12-21
• 期刊: Nature communications
• 影响因子: 16.6
• 作者: Aeschlimann S;Bauer SV;Vogtland M;Stadtmüller B;Aeschlimann M;Floris A;Bechstein R;Kühnle A
• 通讯作者: Kühnle A

Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbide.

• DOI: 10.1016/j.cattod.2021.04.011
• 发表时间: 2022-02-15
• 期刊: Catalysis today
• 影响因子: 5.3

Cyclic Single Atom Vertical Manipulation on a Nonmetallic Surface.

• DOI: 10.1021/acs.jpclett.1c02271
• 发表时间: 2021-11
• 期刊: The journal of physical chemistry letters
• 作者: David Abbasi-Pérez;Hongqian Sang;Filipe L. Q. Junqueira;A. Sweetman;J. Recio;P. Moriarty;L. Kantorovich

Inducing Social Self-Sorting in Organic Cages To Tune The Shape of The Internal Cavity.

• DOI: 10.1002/anie.202007571
• 发表时间: 2020-09-14
• 期刊: Angewandte Chemie (International ed. in English)
• 作者: Abet V;Szczypiński FT;Little MA;Santolini V;Jones CD;Evans R;Wilson C;Wu X;Thorne MF;Bennison MJ;Cui P;Cooper AI;Jelfs KE;Slater AG
• 通讯作者: Slater AG