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Multiscale Modelling of Meso and Nano Scale Interfacial Dynamics Phenomena

介观和纳米尺度界面动力学现象的多尺度建模

基本信息

批准号：
EP/D051940/1
负责人：
Dimitris Drikakis
金额：
$ 31.82万
依托单位：
CRANFIELD UNIVERSITY
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2006
资助国家：
英国
起止时间：
2006 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FD051940%2F1
关键词：
Multiscale Modelling Meso Nano Scale

项目摘要

The proposed research programme concerns the development of multiscale methods based on the coupling of continuum and molecular dynamics. Multiscale methods aim to enable the simulation of complex problems such as the study of interfacial friction in materials subjected to shock waves, as well as to provide a meso scale modelling strategy for the range of length and time scales, where molecular methods are computationally expensive and continuum methods are not sufficiently accurate. The research programme includes the development of hybrid solution interface (HSI) for coupling multiscale domains; a dynamic-feedback coupling (DFC) strategy; implementation of constitutive equation to account for the elastic-plastic behaviour in the stress-tensor calculation; verification and validation studies; and computational studies of interfacial dynamics phenomena under shock wave conditions. The verification and validation studies include comparisons of the multiscale methods against previous molecular dynamic simulations for sliding interfaces and experimental data from HE-driven dynamic-friction experiments provided by AWE. Both small and large scale simulations of shock wave propagation and sliding interfaces will be carried out to gain insight into: (i) fracture and breaking of small parts of the surface; (ii) change of the geometrical shape of the surface or interface; (iii) melting and formation of a liquid layer; (iv) solidification of temporarily liquefied parts of the surface; (v) structural changes in the materials.

提出的研究计划涉及基于连续介质和分子动力学耦合的多尺度方法的发展。多尺度方法旨在模拟复杂问题，如研究材料在冲击波下的界面摩擦，以及为长度和时间尺度范围提供中尺度建模策略，其中分子方法计算成本高，连续体方法不够精确。研究项目包括开发用于耦合多尺度域的混合溶液界面（HSI）；动态反馈耦合（DFC）策略；在应力张量计算中应用本构方程来解释弹塑性行为验证和确认研究；以及激波条件下界面动力学现象的计算研究。验证和验证研究包括将多尺度方法与先前滑动界面的分子动力学模拟和AWE提供的he驱动动摩擦实验数据进行比较。将进行冲击波传播和滑动界面的小尺度和大尺度模拟，以深入了解：(i)表面小部分的断裂和破坏；（ii）改变表面或界面的几何形状；（三）液体层的熔化和形成；（iv）表面暂时液化部分凝固；（五）材料的结构变化。