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.

多尺度非平衡现象发生在很宽的长度和时间尺度范围内，例如在外场影响下的纳米颗粒组装体中，并且通常难以使用单一模拟技术来捕获。远离平衡的纳米粒子组装的研究适合于多尺度方法。近年来，分层多尺度方法在构建聚合物纳米复合材料中纳米颗粒自组装的大型化学特定模拟方面特别成功。该项目将侧重于开发和实施多尺度方法，如分子动力学和随机旋转动力学，以计算在2维和3维外部场影响下胶体组装体的性质。这个问题在从等离子体结构的控制到胶体组装体中的能量传输的广泛领域中是有意义的。