UK Consortium on Mesoscale Engineering Sciences (UKCOMES)

英国中尺度工程科学联盟 (UKCOMES)

• 批准号: EP/X035875/1
• 负责人: Kai Luo
• 金额: $ 43.14万
• 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%2FX035875%2F1
• 关键词: UK; Consortium; Mesoscale; Engineering; Sciences

The consortium aims to advance and lead in mesoscale science and engineering that are crucial to solving emerging societal challenges such as the net zero energy system, high-end manufacturing, healthcare and digital economy. This will be achieved by developing and exploiting cutting-edge mesoscopic modelling and simulation techniques with the aid of HEC (ARCHER2) and tier-2 GPU (Bede) systems. The UKCOMES community of academics, researchers, collaborators and end-users, already the largest and best in the world, will be consolidated and expanded to benefit the wider community and generate greater impact. Community codes as well as in-house codes will be further developed, disseminated and applied, using the best practices. The consortium, in working with CoSeC, will provide a stimulating, collaborative and interdisciplinary environment to train people in optimised use of current HEC and in preparation for the forthcoming exascale platforms, in order to conduct world-leading research and application.Mesoscales refer to those in between atomistic and macroscales. Such scales exist in almost all physical, chemical, biological, biomedical, material, pharmaceutical and engineering phenomena and processes. Mesoscales bridge atomistic and macroscales, and thus span many orders of magnitude. To resolve mesoscales is a great computational challenge, which requires ever more powerful HEC platforms. Unsurprisingly, mesoscale modelling and simulation has grown in capability and popularity in tandem with the development of HEC. In particular, the lattice Boltzmann method (LBM) has had a phenomenal growth in recent decades. Other methods under study that share the philosophy and aim of mesoscale modelling and simulation include dissipative particle dynamics (DPD), smoothed particle hydrodynamics (SPH), discrete velocity method (DVM), direct simulation Monte Carlo (DSMC), kinetic Monte Carlo (kMC), and coarse-grained MD (CGMD). Due to the pervasiveness and complexity of mesoscopic problems, the research and end-user communities working in the field are diverse and multidisciplinary. The consortium not only acts as a focal point for the diverse communities but also allows efficient utilisation of HEC resources through coordination and training.The remit of UKCOMES covers both simulation-methodology-orientated developments and application-driven research using HEC and tier-2 platforms. The work of the consortium will be pursued in the following work packages (WPs): (1) Community Codes Development, Optimisation & Dissemination; (2) Simulation & Optimisation of Net Zero Energy Systems; (3) Mesoscale Simulation & Design in Advanced Manufacturing; (4) Simulation & Application of Multiphase & Interfacial Flows; (5) Hemodynamics Simulation & Application in Healthcare; (6) VVUQ, Machine Learning & Data Analytics; (7) Engagement, Outreach, Dissemination and Impact Delivery. The Management Committee (MC) of UKCOMES consists of the PI and WP leaders. Strategic inputs are provided by the Scientific Advisory Board (SAB) and Industrial Advisory Board (IAB) as well as CoSeC and EPCC representatives. The MC sets the scientific agenda, reviews progresses, allocates computing resources, advises on software development and releases, organises training of people and plans for impact delivery. A set of transparent criteria will be applied to allocation of computing resources on ARCHER2 and Bede. Best practices will be formulated and disseminated within the consortium regarding how to port, benchmark, optimise and run codes. Throughout the project, the membership of UKCOMES will stay open to anyone who has interest in or can benefit from mesoscale modelling and simulation. The consortium will work with UK HEC consortia, tier-2, CCPs and ExCALIBUR communities to strengthen the UK base in CSE and build software as an important UK infrastructure. The consortium is also committed to international and industrial engagement.

该联盟旨在推进和引领中尺度科学和工程，这对于解决诸如净零能耗系统、高端制造、医疗保健和数字经济等新兴社会挑战至关重要。这将通过在HEC （ARCHER2）和第2级GPU （Bede）系统的帮助下开发和利用尖端的介观建模和仿真技术来实现。UKCOMES的学者、研究人员、合作者和最终用户社区已经是世界上最大和最好的，将得到巩固和扩展，以使更广泛的社区受益，并产生更大的影响。将采用最佳做法，进一步制订、传播和应用社区守则和内部守则。该联盟将与CoSeC合作，提供一个激励，协作和跨学科的环境，以培训人们优化使用当前的HEC，并为即将到来的百亿亿次平台做准备，以便进行世界领先的研究和应用。中尺度是指介于原子尺度和宏观尺度之间的尺度。这种尺度几乎存在于所有物理、化学、生物、生物医学、材料、制药和工程现象和过程中。中尺度是原子尺度和宏观尺度的桥梁，因此跨越了许多数量级。解决中尺度问题是一个巨大的计算挑战，这需要更强大的HEC平台。不出所料，随着HEC的发展，中尺度建模和模拟的能力和普及程度也在不断提高。特别是晶格玻尔兹曼方法（LBM）近几十年来有了惊人的发展。其他正在研究的与中尺度建模和模拟的理念和目标相同的方法包括耗散粒子动力学（DPD）、光滑粒子流体动力学（SPH）、离散速度法（DVM）、直接模拟蒙特卡罗（DSMC）、动力学蒙特卡罗（kMC）和粗粒度MD （CGMD）。由于介观问题的普遍性和复杂性，在该领域工作的研究和最终用户群体是多样化和多学科的。该联盟不仅作为不同社区的联络点，而且通过协调和培训使HEC资源得到有效利用。UKCOMES的职权范围包括使用HEC和tier-2平台的面向模拟方法的开发和应用驱动的研究。该联盟的工作将在以下工作包（WPs）中进行：(1)社区规范的开发、优化和传播；(2)净零能耗系统仿真与优化；(3)先进制造中尺度模拟与设计；(4)多相流和界面流的模拟与应用；(5)血流动力学模拟及其在医疗保健中的应用；(6) VVUQ，机器学习与数据分析；(7)参与、推广、传播和影响交付。UKCOMES的管理委员会（MC）由党和工人党领导人组成。战略投入由科学咨询委员会（SAB）和工业咨询委员会（IAB）以及CoSeC和EPCC代表提供。管理委员会制定科学议程、审查进展、分配计算资源、为软件开发和发布提供建议、组织人员培训和制定影响交付计划。一套透明的标准将应用于ARCHER2和Bede上的计算资源分配。有关如何移植、基准测试、优化和运行代码的最佳实践将在联盟内制定和传播。在整个项目中，UKCOMES的会员资格将对任何对中尺度建模和模拟感兴趣或可以从中受益的人开放。该联盟将与英国HEC联盟、tier-2、ccp和ExCALIBUR社区合作，加强英国在CSE的基础，并将软件建设成为英国重要的基础设施。该联盟还致力于国际和行业参与。

项目成果

Theoretical exploration on the performance of single and dual-atom Cu catalysts on the CO2 electroreduction process: a DFT study.

单原子和双原子铜催化剂在 CO2 电还原过程中性能的理论探索：DFT 研究。

• DOI: 10.1039/d3cp02403b
• 发表时间: 2023
• 期刊: PCCP
• 作者: Bai Z

Pore-scale study of miscible density instability with viscosity contrast in porous media

• DOI: 10.1063/5.0161872
• 发表时间: 2023-09
• 期刊: Physics of Fluids
• 影响因子: 4.6
• 作者: Jin Chen;Geng Wang;Junyu Yang;Timan Lei;K. H. Luo

Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand-Protein Interactions and Allostery in SARS-CoV-2 Targets.

• DOI: 10.1021/acs.jctc.3c00020
• 发表时间: 2023-06-13
• 期刊: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
• 影响因子: 5.5
• 作者: Bhati, Agastya P.;Hoti, Art;Potterton, Andrew;Bieniek, Mateusz K.;Coveney, Peter V.
• 通讯作者: Coveney, Peter V.

The relationship between electric processing condition and microstructure in the solidification of multicomponent oxides

• DOI: 10.1016/j.ceramint.2023.03.133
• 发表时间: 2023-05-02
• 期刊: CERAMICS INTERNATIONAL
• 影响因子: 5.2
• 作者: Bhagurkar，Ashutosh;Qin，Rongshan
• 通讯作者: Qin，Rongshan

Reactive force field molecular dynamics simulation of pyridine combustion assisted by an electric field

• DOI: 10.1016/j.fuel.2022.126455
• 发表时间: 2023-02
• 期刊: Fuel
• 影响因子: 7.4
• 作者: Zhongze Bai;X. Jiang;K. Luo