UK Consortium on Mesoscale Engineering Sciences (UKCOMES)

该联盟旨在推进和引领中尺度科学和工程，这对解决净零能源系统、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（ARCHER 2）和第2层GPU（Bede）系统的帮助下开发和利用尖端的介观建模和模拟技术来实现。UKCOMES社区的学者，研究人员，合作者和最终用户，已经是世界上最大和最好的，将得到巩固和扩大，以造福更广泛的社区，并产生更大的影响。将利用最佳做法，进一步制定、传播和适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，培训人们优化使用当前的HEC，并为即将到来的Exascale平台做准备，以进行世界领先的研究和应用。Mesoscale是指介于原子和宏观尺度之间的研究和应用。这种尺度存在于几乎所有的物理、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之间的桥梁，因此跨越了许多数量级。求解中尺度是一个巨大的计算挑战，这需要更强大的HEC平台。不出所料，中尺度建模和模拟的能力和普及程度随着HEC的发展而增长。特别是，晶格玻尔兹曼方法（LBM）在近几十年来有了惊人的增长。正在研究的其他方法，共享的理念和目标的中尺度建模和模拟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）。由于中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，还通过协调和培训有效利用HEC资源。UKCOMES的职权范围包括以模拟方法为导向的开发和使用HEC和二级平台的应用驱动研究。该联盟的工作将在以下工作包（WP）中进行：（1）社区代码开发，优化和传播;（2）净零能耗系统的模拟和优化;（3）先进制造中的中尺度模拟和设计;（4）多相和界面流的模拟和应用;（5）血流动力学模拟和医疗保健应用;（6）VVUQ，机器学习和数据分析;（7）参与，推广，传播和影响交付。UKCOMES的管理委员会（MC）由PI和WP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。MC设定科学议程，审查进展，分配计算资源，就软件开发和发布提供建议，组织人员培训并计划影响交付。一组透明的标准将应用于ARCHER 2和Bede上的计算资源分配。将在联合体内制定和传播关于如何移植、基准、优化和运行代码的最佳做法。在整个项目期间，UKCOMES的成员资格将向任何对中尺度建模和模拟感兴趣或能够从中受益的人开放。该联盟将与英国HEC联盟，二级，CCP和ExCALIBUR社区合作，以加强英国在CSE的基础，并将软件作为英国重要的基础设施。该联盟还致力于国际和工业参与。

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.