UK Consortium on Mesoscale Engineering Sciences (UKCOMES)

英国中尺度工程科学联盟 (UKCOMES)

• 批准号: EP/L00030X/1
• 负责人: Kai Luo
• 金额: $ 50.64万
• 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: 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%2FL00030X%2F1
• 关键词: UK; Consortium; Mesoscale; Engineering; Sciences

Understanding and predicting the mesoscopic world is at the forefront of science and engineering research that underpins an emerging technological revolution that will rival the more established micro and nano science and technology in importance. Working in the emergent field of mesoscopic simulation requires a truly multidisciplinary approach that needs to span a wide range of both spatial and temporal scales and necessitates close interaction between researchers in the physical and chemical sciences, mathematics, biology, engineering and computational science. The creation of the UK Consortium on Mesoscopic Engineering Sciences (UKCOMES) brings together all the required expertise to make critical theoretical discoveries and translate these new concepts into software that is able to exploit today's and future high-end computing (HEC) hardware developments. Our work will primarily focus on the further development of the lattice Boltzmann method (LBM) within the DL_MESO package. The LBM has already demonstrated it is the ideal approach to simulating a broad range of mesoscale applications and UKCOMES will seek to transform the DL_MESO suite into a world-leading software package that will incorporate state-of-the-art algorithms for handling interfacial flows, droplet motion, non-Newtonian fluids, moving boundaries, etc. In addition, the consortium's expertise will ensure DL_MESO will run efficiently on computer platforms with more than 100,000 cores and will be able to embrace GPU technology. The impact of UKCOMES will be felt in the pharmaceutical, chemical, environmental, manufacturing and process industries and so on. Designers, developers and manufacturers will benefit from an enhanced modelling and design capability, e.g. designing future droplet-based micro-fluidic systems, novel ink jet or laser printing, spray drying and micro-encapsulation. In the longer term, the work of UKCOMES will impact simulation tools in a wide range of cognate industries concerned with multiphase, multi-species and non-equilibrium transport physics, including modern materials processing, and chemical and environmental engineering.

理解和预测介观世界是科学和工程研究的前沿，它支撑着一场新兴的技术革命，其重要性将与更成熟的微米和纳米科学技术相媲美。介观模拟这个新兴领域的工作需要真正的多学科方法，需要跨越广泛的空间和时间尺度，并且需要物理和化学科学、数学、生物学、工程和计算科学的研究人员之间的密切互动。英国介观工程科学联盟 (UKCOMES) 的创建汇集了做出关键理论发现所需的所有专业知识，并将这些新概念转化为能够利用当今和未来高端计算 (HEC) 硬件发展的软件。我们的工作将主要集中在 DL_MESO 包中格子玻尔兹曼方法 (LBM) 的进一步开发。 LBM 已经证明它是模拟各种介观应用的理想方法，UKCOMES 将寻求将 DL_MESO 套件转变为世界领先的软件包，该软件包将包含用于处理界面流的最先进算法，液滴运动、非牛顿流体、移动边界等。此外，该联盟的专业知识将确保 DL_MESO 在拥有超过 100,000 个核心的计算机平台上高效运行，并将能够拥抱GPU技术。 UKCOMES的影响将遍及制药、化工、环境、制造和加工行业等。设计师、开发商和制造商将受益于增强的建模和设计能力，例如设计未来基于液滴的微流体系统、新型喷墨或激光打印、喷雾干燥和微封装。从长远来看，UKCOMES 的工作将影响涉及多相、多物种和非平衡输运物理的广泛同源行业的模拟工具，包括现代材料加工、化学和环境工程。

项目成果

PolNet: A Tool to Quantify Network-Level Cell Polarity and Blood Flow in Vascular Remodeling

PolNet：量化血管重塑中网络级细胞极性和血流的工具

• DOI: 10.1016/j.bpj.2018.03.032
• 发表时间: 2018-05-08
• 期刊: Biophysical Journal
• 影响因子: 3.4
• 作者: M. Bernabeu;Martin L Jones;R. Nash;A. Pezzarossa;P. Coveney;H. Gerhardt;C. Franco
• 通讯作者: C. Franco

An Ensemble-Based Protocol for the Computational Prediction of Helix-Helix Interactions in G Protein-Coupled Receptors using Coarse-Grained Molecular Dynamics.

使用粗粒度分子动力学计算预测 G 蛋白偶联受体中螺旋-螺旋相互作用的基于集合的协议。

• DOI: http://dx.10.1021/acs.jctc.6b01246
• 发表时间: 2017
• 期刊: Journal of chemical theory and computation
• 作者: Altwaijry NA

Moment-based boundary conditions for lattice Boltzmann simulations of natural convection in cavities

腔内自然对流的格子玻尔兹曼模拟的基于矩的边界条件

• DOI: http://dx.10.1504/pcfd.2016.077296
• 发表时间: 2016
• 期刊: Progress in Computational Fluid Dynamics, An International Journal
• 作者: Allen R

Competition for endothelial cell polarity drives vascular morphogenesis in the mouse retina

内皮细胞极性的竞争驱动小鼠视网膜血管形态发生

• DOI: http://dx.10.1016/j.devcel.2022.09.002
• 发表时间: 2022
• 期刊: Developmental Cell
• 影响因子: 11.8
• 作者: Barbacena P

Understanding mechanisms of pyridine oxidation with ozone addition via reactive force field molecular dynamics simulations

通过反应力场分子动力学模拟了解添加臭氧的吡啶氧化机制

• DOI: http://dx.10.1016/j.ces.2022.118290
• 发表时间: 2023
• 期刊: Chemical Engineering Science
• 影响因子: 4.7
• 作者: Bai Z