Multiscale molecular dynamics approaches to investigate non-equilibrium phenomena of colloidal assemblies

研究胶体组装非平衡现象的多尺度分子动力学方法

• 批准号: 2135626
• 金额: --
• 依托单位: Imperial College London
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2018
• 资助国家: 英国
• 起止时间: 2018 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2135626
• 关键词: Multiscale; molecular; dynamics; approaches; investigate

Multiscale non-equilibrium phenomena occur over a wide range of length and time scales, such as in nanoparticle assemblies under the influence of external fields, and are often difficult to capture using a single simulation technique. The study of nanoparticle assembly away from equilibrium is amenable to multiscale methods. In recent years, hierarchical multiscale methods have been especially successful in building large chemically specific simulations of nanoparticle self-assembly in polymer nanocomposites. The project will focus on the development and implementation of multiscale approaches, such as molecular dynamics and stochastic rotation dynamics, to compute the properties of colloidal assemblies under the influence of external fields in 2 and 3 dimensions. This problem is of interest in a wide range of areas from control of plasmonic structures to energy transport in colloidal assemblies.

多尺度的非平衡现象发生在较大的长度和时间尺度上，例如在外部磁场的影响下，在纳米颗粒组件中发生，并且通常很难使用单个模拟技术捕获。远离平衡的纳米颗粒组件的研究适合多尺度方法。近年来，在聚合物纳米复合材料中构建纳米颗粒自组装的大型化学特异性模拟方面，层次多尺寸的方法尤其成功。该项目将着重于多尺度方法的开发和实施，例如分子动力学和随机旋转动力学，以在2和3维度的外部磁场的影响下计算胶体组件的性质。这个问题在从血浆结构的控制到胶体组件中的能量传输的广泛区域中引起了人们的关注。