Developing DL_POLY Molecular Dynamics Simulation code to tackle challenging problems in science and technology

开发 DL_POLY 分子动力学模拟代码以解决科学技术中的挑战性问题

• 批准号: EP/I029311/1
• 负责人: Kostya Trachenko
• 金额: $ 4.56万
• 依托单位: Queen Mary University of London
• 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%2FI029311%2F1
• 关键词: Developing; DL_POLY; Molecular; Dynamics; Simulation

Molecular dynamics (MD) simulation is an important tool widely used nowadays to understand the properties of many systems, alongside with experiments and theory. In several important applications, it is necessary to simulate systems of very large sizes approaching a micrometer. At these scales, many important physical processes operate that could not be studied before in MD simulations. Importantly, these processes include radiation damage effects due high energy recoils in materials used to encapsulate nuclear waste and in future fusion reactors. The research into these processes is currently very topical, as the UK government as well as others realise the importance of energy-related and environmental research.Recent advances in MD simulations and the availability of the cutting-edge high-performance computing, we are now in a position to simulate very large systems. However, there are several important obstacles related to our ability to efficiently run and analyse the results, and to turning these recent advances into an operational and useful simulation tool. One important problem is that the traditional way of writing out the trajectory file is no longer feasible due to the impractical file sizes generated and writing to disk times. Another problem that is specific to radiation damage simulations is that our current general-purpose MD code, DL_POLY, does not capture the essential physics of the process, electronic energy loss.This proposal aims at removing these obstacles by developing our high-performance MD DL_POLY code. We will develop the code to analyse many important physical properties on the fly, thus avoiding the need to operate with files of impractical sizes. We will also implement the recent algorithm of the electronic energy losses as a new general feature of the code. This will enable us to run radiation damage simulations of high energy operable in materials that are currently considered as encapsulation matrices for nuclear waste and in materials to be used in future fusion reactors. As a result, we will obtain physical insights into the impact of radiation damage on material performance. In combination with experiments by our project partners, the results of our MD simulations will provide for the predictive models of materials behaviour under irradiation and establish physical implications for the future applications of these materials.Apart from the benefit to the academic and industrial community working in the area of energy and environment, the results of our research will be important to a wider community of MD simulations. This community will benefit from the new features of the MD code capable of running and analysing the results of very large systems.

分子动力学（MD）模拟是当今广泛使用的一种重要工具，可以与实验和理论一起理解许多系统的性质。在一些重要的应用中，有必要模拟非常大的尺寸接近微米的系统。在这些尺度下，许多重要的物理过程的运作，不能在MD模拟之前研究。重要的是，这些过程包括由于用于封装核废料的材料和未来聚变反应堆中的高能反冲而产生的辐射损伤效应。这些过程的研究是目前非常热门的，因为英国政府以及其他人意识到能源相关和环境研究的重要性。MD模拟的最新进展和尖端高性能计算的可用性，我们现在能够模拟非常大的系统。然而，有几个重要的障碍，我们的能力，有效地运行和分析的结果，并把这些最新的进展成为一个操作和有用的模拟工具。一个重要的问题是，传统的方式写出的轨迹文件不再是可行的，由于不切实际的文件大小生成和写入磁盘的时间。另一个问题是特定于辐射损伤模拟的是，我们目前的通用MD程序，DL_POLY，不捕捉过程的基本物理，电子能量损失。我们将开发代码来分析许多重要的物理特性，从而避免需要操作不切实际的大小的文件。我们还将实现电子能量损失的最新算法作为代码的新的一般功能。这将使我们能够在目前被认为是核废料封装基质的材料和未来聚变反应堆中使用的材料中运行高能量辐射损伤模拟。因此，我们将获得辐射损伤对材料性能影响的物理见解。结合我们项目合作伙伴的实验，我们的MD模拟结果将为材料在辐照下的行为提供预测模型，并为这些材料的未来应用建立物理意义。除了对能源和环境领域的学术和工业界有益之外，我们的研究结果对更广泛的MD模拟社区也很重要。这个社区将受益于MD代码的新功能，能够运行和分析非常大的系统的结果。

项目成果

Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble.

通过非反应力场进行恒压反应分子动力学：将经验价键方法扩展到等温等压系综。

• DOI: 10.1021/acs.jpca.0c05461
• 发表时间: 2020
• 期刊: The journal of physical chemistry. A
• 作者: Scivetti I

Non-perturbative treatment of strongly-interacting fields: Insights from liquid theory

强相互作用场的非微扰处理：液体理论的见解

• DOI: 10.1016/j.aop.2014.04.025
• 发表时间: 2014
• 期刊: Annals of Physics
• 影响因子: 3
• 作者: Trachenko K

The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions

用于分子动力学模拟的集成 DL_POLY/DL_FIELD/DL_ANALYSER 软件平台，用于探索饱和苯甲酸/己烷溶液中的合成相互作用

• DOI: 10.1080/08927022.2018.1560441
• 发表时间: 2019
• 期刊: Molecular Simulation
• 影响因子: 2.1
• 作者: Rosbottom I

Dissipative particle dynamics: dissipative forces from atomistic simulation

耗散粒子动力学：原子模拟的耗散力

• DOI: 10.1080/08927022.2019.1578353
• 发表时间: 2019
• 期刊: Molecular Simulation
• 影响因子: 2.1
• 作者: Sokhan V

Solid-state diffusion in amorphous zirconolite

无定形锆英石中的固态扩散

• DOI: 10.1063/1.4901326
• 发表时间: 2014
• 期刊: Journal of Applied Physics
• 影响因子: 3.2
• 作者: Yang C