权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

CCP5: The Computer Simulation of Condensed Phases

CCP5：凝聚相的计算机模拟

基本信息

批准号：
EP/M022617/1
负责人：
Neil Allan
金额：
$ 49.89万
依托单位：
University of Bristol
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2015
资助国家：
英国
起止时间：
2015 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FM022617%2F1
关键词：
CCP5 Computer Simulation Condensed Phases

项目摘要

CCP5 provides support for all UK scientists engaged in developing and exploiting increasingly powerful computer simulation methods forcondensed matter. These range from the atomistic - probing the atomic level behaviour of materials - to others that model propertiesover orders of magnitude larger length scales - the mesoscale - and very long timescales. Understanding chemical and physical behaviour is essential to finding new systems with improved performance. CCP5 will maintain, support, develop and disseminate a set of state-of-the-art simulation codes used widely in academia both in the UKand internationally, and in industry. The techniques include among others classic molecular dynamics, Monte Carlo, dissipative particle dynamics and Lattice Boltzmann methods and embedded quantum mechanics/molecular mechanics. We propose an ambitious plan of sustained support and development, all driven by user demand. We wish to add new features but also will implement greatly increased interoperability between different programs. This will be achieved by toolchains and workflows to allow more efficient and better assisted setups of models, simulation runs and the analysis of results as well as combined simulation modes.CCP5 fosters the application of these codes to an increasingly wide range of interdisciplinary scientific problems, with a successful strategy of developing and disseminating new codes and methods for all classes of materials, so that many scientific areas benefit from CCP5 involvement. Applications in the grant period will include, but are not limited to, solid state materials, polymers, micelles, liquids, liquid mixtures, liquid crystals, surfaces, interfaces and films, homogeneous and heterogeneous catalysts, minerals and biosystems. To maximise the impact of these methods, we propose to run conferences, workshops, training events aimed at the future specialist or the experimentalist wishing to apply the techniques to a particular problem. Several of these will be other CCP's. We shall sponsor collaborations between scientists and provide bursaries for students to work on short projects with industry or in Europe. With its wide scope and experience of many different techniques the CCP5 community is well placed to transfer knowledge and expertise across a wide range of disciplinesThis application addresses the major international challenges of pushing atomistic modelling to much longer time- and lengthscales, by proposing a chain of software tools to link consistently first principles (quantum) and innovative coarse-grained and mesoscale methods, and thus providing accurate multiscale methods. UK modelling of these types is at the forefront of international research, but continued support for maintenance and development in this area is essential, ifthe UK is to maintain its position in the light of intense international competition.

CCP5为所有从事凝聚态物质开发和利用日益强大的计算机模拟方法的英国科学家提供支持。这些范围从原子层面的——探测材料的原子水平行为——到其他在数量级更大的长度尺度上——中尺度——和很长的时间尺度上建模的性质。了解化学和物理行为对于寻找性能更好的新系统至关重要。CCP5将维护、支持、开发和传播一套最先进的仿真代码，广泛应用于英国和国际学术界以及工业界。这些技术包括经典分子动力学、蒙特卡罗、耗散粒子动力学和晶格玻尔兹曼方法以及嵌入式量子力学/分子力学。我们提出了一个雄心勃勃的持续支持和发展计划，所有这些都以用户需求为驱动。我们希望增加新的功能，但也将大大提高不同程序之间的互操作性。这将通过工具链和工作流程来实现，以允许更有效和更好地辅助模型设置，模拟运行和结果分析以及组合模拟模式。CCP5促进了这些规范在越来越广泛的跨学科科学问题中的应用，并成功地为所有类别的材料开发和传播新的规范和方法，从而使许多科学领域受益于CCP5的参与。资助期内的申请将包括但不限于固态材料、聚合物、胶束、液体、液体混合物、液晶、表面、界面和薄膜、均相和非均相催化剂、矿物和生物系统。为了最大限度地发挥这些方法的作用，我们建议针对未来的专家或希望将这些技术应用于特定问题的实验家举办会议、研讨会和培训活动。其中一些将是其他中共的。我们将赞助科学家之间的合作，并为学生提供奖学金，让他们在工业界或欧洲从事短期项目。凭借其广泛的范围和许多不同技术的经验，CCP5社区能够很好地在广泛的学科中转移知识和专业知识。该应用程序通过提出一系列软件工具来连接一致的第一原理（量子）和创新的粗粒度和中尺度方法，解决了将原子建模推向更长的时间和长度尺度的主要国际挑战，从而提供准确的多尺度方法。英国在这些类型的建模方面处于国际研究的前沿，但如果英国要在激烈的国际竞争中保持其地位，就必须继续支持这一领域的维护和发展。

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）

DL_MONTE: A multipurpose code for Monte Carlo simulation

DL_MONTE：蒙特卡罗模拟的多用途代码

DOI：
10.48550/arxiv.1803.00484
发表时间：
2018
期刊：
arXiv e-prints
影响因子：
0
作者：
Brukhno Andrey V.
通讯作者：
Brukhno Andrey V.

Multiple cascade radiation damage simulations of pyrochlore

DOI：
10.1080/08927022.2020.1805449
发表时间：
2020-10
期刊：
Molecular Simulation
影响因子：
2.1
作者：
Adam Archer;H. R. Foxhall;Neil L. Allan;Jonathan Shearer;Dsd Gunn;John H. Harding;I. Todorov;Karl P. Travis;J. Purton
通讯作者：
Adam Archer;H. R. Foxhall;Neil L. Allan;Jonathan Shearer;Dsd Gunn;John H. Harding;I. Todorov;Karl P. Travis;J. Purton

Structure and hydrogen bonding at the limits of liquid water stability.