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Materials Chemistry HEC Consortium (MCC)

材料化学 HEC 联盟 (MCC)

基本信息

批准号：
EP/X035859/1
负责人：
Scott Woodley
金额：
$ 87.56万
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：
2023
资助国家：
英国
起止时间：
2023 至无数据
项目状态：
未结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FX035859%2F1
关键词：
Materials Chemistry HEC Consortium MCC

项目摘要

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.

超级计算机（HPC）为材料和工艺的模拟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、大容量电池、柔性电子显示器、有毒废物载体、医疗应用的生物材料，以及更便宜和更高效的绿色燃料和从洗涤剂到药物的散装和精细化学品的生产。从而改变社会和人们的生活。该项目包括应用驱动和跨领域的主题，重点关注当代材料化学和物理的基本挑战以及先进的方法。它汇集了英国的材料学术界，目前代表着38所大学。密切的互动将促进快速的进步、新颖的解决方案和最佳实践，从而产生应用和基础的发展。我们的工作将由一个由领先的国际学者和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会员中保持积极的科学努力，并以此吸引志同道合的专业人士和非传统HPC用户。材料特性的调整是能源转换、储存和运输研究的支柱，是英国经济和净零目标的关键应用主题。我们将致力于提高电池和燃料电池以及新型太阳能电池所用材料的性能。在反应性和催化中，我们将建立几个关键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过程效率以及更有效地减少空气污染。发展含有毒和放射性废物的环保材料，捕获长期储存的温室气体，清除生物圈中的毒素和污染物，改善野生动物和人类健康，控制太阳能透过窗户的传输。在生物材料方面的工作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。材料发现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，改善设备的期望性能，并搜索药物分子的固相相图。横切主题将集中在基础应用主题的物质的物理和化学的基本问题。他们将解决：在预测不同相的形态、原子结构和稳定性方面的挑战；缺陷及其在块体、表面和界面以及纳米和中观尺度上的材料生长、腐蚀和溶解中的作用。我们的模拟将研究远离平衡态的材料，以及与拓扑自旋电子学相关的量子和纳米材料。软件开发将包括利用机器学习潜力，显著增加模拟的时间和长度尺度（与基于电子结构的计算相比），而不会影响其准确性和预测能力。我们将继续开发国际领先的材料软件的新功能和优化性能，并与利用量子计算机的研究联系起来。继续培养研究生和科研人员利用高性能计算资源和科学软件解决材料问题。作为专家，我们将继续为英国社会提供关键的知识转移，从学校到政府资助机构提供专业知识。

项目成果

期刊论文数量（10）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Linear-scaling density functional theory (DFT) simulations of point, Frenkel and Schottky defects in CeO2

CeO2 中点缺陷、弗兰克尔缺陷和肖特基缺陷的线性尺度密度泛函理论 (DFT) 模拟

DOI：
10.1016/j.commatsci.2023.112396
发表时间：
2023
期刊：
Computational Materials Science
影响因子：
3.3
作者：
Anwar N
通讯作者：
Anwar N

Modulated self-assembly of hcp topology MOFs of Zr/Hf and the extended 4,4'-(ethyne-1,2-diyl)dibenzoate linker

Zr/Hf 的 hcp 拓扑 MOF 和延伸的 4,4-(乙炔-1,2-二基)二苯甲酸酯连接体的调制自组装

DOI：
10.1039/d2ce01529c
发表时间：
2023
期刊：
CrystEngComm
影响因子：
3.1
作者：
Boyadjieva S
通讯作者：
Boyadjieva S

Solvent-in-Salt Electrolytes for Fluoride Ion Batteries.

DOI：
10.1021/acsenergylett.3c00493
发表时间：
2023-06-09
期刊：
ACS ENERGY LETTERS
影响因子：
22
作者：
Alshangiti, Omar;Galatolo, Giulia;Rees, Gregory J.;Guo, Hua;Quirk, James A.;Dawson, James A.;Pasta, Mauro
通讯作者：
Pasta, Mauro

Exploring Bismuth Coordination Complexes as Visible-Light Absorbers: Synthesis, Characterization, and Photophysical Properties.

DOI：
10.1021/acs.inorgchem.3c03290
发表时间：
2024-01-08
期刊：
INORGANIC CHEMISTRY
影响因子：
4.6
作者：
Bhatia, Harsh;Guo, Junjun;Savory, Christopher N.;Rush, Martyn;James, David Ian;Dey, Avishek;Chen, Charles;Bucar, Dejan-Kresimir;Clarke, Tracey M.;Scanlon, David O.;Palgrave, Robert G.;Schroeder, Bob C.
通讯作者：
Schroeder, Bob C.

Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains