CCP5: The computer Simulation of Condensed Phases.

CCP5：凝聚相的计算机模拟。

• 批准号: EP/J010480/1
• 负责人: Stephen Parker
• 金额: $ 41.71万
• 依托单位: University of Bath
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2011
• 资助国家: 英国
• 起止时间: 2011 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FJ010480%2F1
• 关键词: CCP5; computer; Simulation; Condensed; Phases.

CCP5 provides support for all UK scientists engaged in developing and exploiting computer simulation methods for condensed matter systems. It supplies the main forum for atomistic simulation studies in the UK, is committed to developing new codes and techniques and fosters the application of simulation methods to an increasingly diverse range of scientific areas in both academia and industry. A distinctive feature of CCP5 is its successful strategy of developing and disseminating new codes and methods across all classes of materials, which means that many scientific areas have benefitted from CCP5 involvement. These include, but are not limited to, solid state materials, polymers, micelles, liquids, liquid mixtures, liquid crystals, surfaces and interfaces, homogeneous and heterogeneous catalysts, minerals and biosystems. Furthermore, by focussing on many different techniques the community can transfer knowledge and expertise across a wide range of disciplines. The primary tools that are used and supported are classical molecular dynamics, Monte Carlo and energy minimisation methods covering atomistic through to multi-molecular systems. UK modelling is at the fore-front of international research, but continued support for new code and technique development in this area is essential, if the UK is to address the major international challenges of pushing atomistic modelling to much longer time- and length-scales, linking first principles (quantum) and innovative coarse-grained and mesoscale methods to provide accurate multi-scale methods.

CCP 5为所有从事开发和利用凝聚态系统计算机模拟方法的英国科学家提供支持。它提供了在英国原子模拟研究的主要论坛，致力于开发新的代码和技术，并促进模拟方法在学术界和工业界日益多样化的科学领域的应用。CCP5的一个显著特点是其成功的战略，即在所有类别的材料中开发和传播新的代码和方法，这意味着许多科学领域都受益于CCP5的参与。这些包括但不限于固态材料、聚合物、胶束、液体、液体混合物、液晶、表面和界面、均相和非均相催化剂、矿物和生物系统。此外，通过专注于许多不同的技术，社区可以跨广泛的学科转移知识和专业知识。使用和支持的主要工具是经典分子动力学，蒙特卡罗和能量最小化方法，涵盖原子到多分子系统。英国的建模是在国际研究的前沿，但在这一领域的新代码和技术的发展继续支持是必不可少的，如果英国要解决的主要国际挑战，推动原子模型更长的时间和长度尺度，连接第一原理（量子）和创新的粗粒度和中尺度的方法，以提供准确的多尺度方法。

项目成果

Mapping application performance to HPC architecture

• DOI: 10.1016/j.cpc.2011.11.013
• 发表时间: 2012-03-01
• 期刊: COMPUTER PHYSICS COMMUNICATIONS
• 影响因子: 6.3
• 作者: Gray, A.;Bethune, I.;Laughton, C.
• 通讯作者: Laughton, C.

Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization.

用于核废料固定的晶体陶瓷的有序参数和连接拓扑分析。

• DOI: 10.1088/0953-8984/26/48/485011
• 发表时间: 2014
• 期刊: an Institute of Physics journal
• 作者: Archer A

New Langevin and Gradient Thermostats for Rigid Body Dynamics

用于刚体动力学的新型 Langevin 和梯度恒温器

• DOI: 10.48550/arxiv.1412.5813
• 发表时间: 2014
• 作者: Davidchack R

Geometric integrator for Langevin systems with quaternion-based rotational degrees of freedom and hydrodynamic interactions

具有基于四元数的旋转自由度和流体动力相互作用的 Langevin 系统的几何积分器

• DOI: 10.48550/arxiv.1708.03357
• 发表时间: 2017
• 作者: Davidchack R

Geometric integrator for Langevin systems with quaternion-based rotational degrees of freedom and hydrodynamic interactions.

• DOI: 10.1063/1.4999771
• 发表时间: 2017-08
• 期刊: The Journal of chemical physics
• 作者: R. Davidchack;T. Ouldridge;M. Tretyakov