CCP5++: Integrating Computer Simulation of Condensed Phases with experiments and data science.

CCP5：将凝聚相的计算机模拟与实验和数据科学相结合。

• 批准号: EP/V028537/1
• 负责人: Paola Carbone
• 金额: $ 46.74万
• 依托单位: University of Manchester
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2021
• 资助国家: 英国
• 起止时间: 2021 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FV028537%2F1
• 关键词: CCP5++; Integrating; Computer; Simulation; Condensed

Molecular modelling has established itself as a powerful predictive tool for a large range of materials and phenomena whose intrinsic multiscale nature requires modelling tools able to capture their chemical, morphological and structural complexity. In the UK, the molecular modelling community, supported by the software, training and networking activities coordinated by the CCP5, has become, over the past 40 years, international-leading in this field. Building upon these successes, the new CCP5++ network will revolutionise the field of materials molecular modelling creating a new integrated community of modellers, experimentalists and data scientists that together will identify the new frontiers of the field and will transform the way these disciplines work together. To achieve its mission, the CCP5++ will coordinate and support an ambitious plan of meetings, sandpits, coding workshops, secondments and visitor schemes to cater for the large community of modellers, experimentalists and data scientists working on advanced materials. This support has proved to be vital to enable the UK condensed matter community to attain and maintain an international position at the forefront of such an intensely competitive field and will enable the UK researchers to identify and tackle major world challenges in-silico materials discovery.From the start the network memberships include key representatives of the experimental and data science communities, international software and modelling institutes, industrial collaborators and national HPC consortia and CCPs, that working together will shape the future of materials molecular modelling.

分子建模已经确立了自己作为一个强大的预测工具，为大范围的材料和现象，其内在的多尺度性质需要建模工具能够捕捉其化学，形态和结构的复杂性。在英国，分子建模社区在CCP5协调的软件，培训和网络活动的支持下，在过去的40年里已经成为该领域的国际领先者。在这些成功的基础上，新的CCP5++网络将彻底改变材料分子建模领域，创建一个由建模人员、实验人员和数据科学家组成的新的综合社区，共同确定该领域的新前沿，并改变这些学科的合作方式。为了实现其使命，CCP5++将协调和支持一项雄心勃勃的会议、沙坑、编码研讨会、借调和访客计划计划，以满足大型建模人员、实验人员和从事先进材料研究的数据科学家的需求。事实证明，这种支持对于英国凝聚态物质社区在这个竞争激烈的领域取得并保持国际领先地位至关重要，并将使英国研究人员能够识别和应对硅材料发现的重大世界挑战。从一开始，网络成员就包括实验和数据科学社区的主要代表，国际软件和建模机构，工业合作者和国家HPC联盟和CCP，共同努力将塑造材料分子建模的未来。

项目成果

Fast dynamics and high effective dimensionality of liquid fluidity.

• DOI: 10.1038/s41598-023-41931-7
• 发表时间: 2023-09-20
• 期刊: Scientific reports
• 影响因子: 4.6

Outcomes from "The Power of Materials Modelling for Industrial Applications" Workshop

“工业应用材料建模的力量”研讨会的成果

• DOI: 10.5281/zenodo.7751952
• 发表时间: 2023
• 作者: Todorov I