DynSyst_Special_Topics: Temporal Coarse-Graining of Molecular Dynamics Using the Parametrized Locally Invariant Manifolds Method and Data Warehousing Techniques

DynSyst_Special_Topics：使用参数化局部不变流形方法和数据仓库技术对分子动力学进行时间粗粒度化

• 批准号: 0926579
• 负责人: Kaushik Dayal
• 金额: $ 41.87万
• 依托单位: Carnegie-Mellon University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-08-01 至 2013-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0926579&HistoricalAwards=false
• 关键词: DynSyst_Special_Topics; Temporal; Coarse; Graining; Molecular

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).A systematic computational methodology for temporal coarse-graining of Molecular Dynamics (MD) will be developed. Our primary interest is the mechanics of nanostructures and complex materials, and the aim is to define the constitutive response of these systems at technologically relevant timescales. Our strategy builds on ideas from three separate disciplines: dynamical systems, data warehousing, and nonequilibrium MD. In particular, dynamical systems concepts will be used to formulate the calculation in terms of the phase-space structure rather than time-stepping; data warehousing techniques will enable the storage and manipulation of the phase-space structure to make this practical; and nonequilibrium MD will provide a framework to formulate and interpret these efforts.Molecular dynamics is a powerful tool to predict material behavior at the nano- and micro-meterscales. However, there is an immense separation in time-scales between atomic motions (femtoseconds) and engineering interest (greater than microseconds). Hence, numerical simulations are unable to reach timescales of practical importance. It is this gap that our work addresses with a combination of theory and computation, informed by the needs of practical engineering. Our work is inherently interdisciplinary and closely ties together the subjects of dynamical systems, data warehousing, and materials science. The work has the potential for a transformative impact on the cost-effective design of material behavior for diverse applications, ranging from electronic to civil infrastructure.

该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。本文将发展分子动力学时间粗粒化的系统计算方法。我们的主要兴趣是纳米结构和复杂材料的力学，目的是在技术相关的时间尺度上定义这些系统的本构响应。我们的策略建立在三个独立学科的思想之上：动力系统、数据仓库和非平衡MD。特别是，动力系统的概念将用于根据相空间结构而不是时间步进来制定计算；数据仓库技术将使相空间结构的存储和操作成为可能；非平衡MD将提供一个框架来阐述和解释这些努力。分子动力学是在纳米和微米尺度上预测材料行为的有力工具。然而，在原子运动（飞秒）和工程兴趣（大于微秒）之间的时间尺度上存在巨大的差距。因此，数值模拟无法达到具有实际重要性的时间尺度。我们的工作正是通过理论和计算的结合，根据实际工程的需要来解决这一差距。我们的工作本质上是跨学科的，并将动力系统、数据仓库和材料科学紧密联系在一起。这项工作有可能对从电子到民用基础设施等各种应用的材料行为的成本效益设计产生变革性影响。