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

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。将开发用于分子动力学（MD）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基础上：动力系统，数据仓库和非平衡MD。 特别是，将使用动力系统概念，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变得可行;分子动力学和非平衡态分子动力学将提供一个框架来阐述和解释这些努力。分子动力学是一个强有力的工具来预测材料在纳米和微米级的行为。米级然而，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分离。因此，数值模拟无法达到具有实际重要性的时间尺度。正是这一差距，我们的工作地址与理论和计算相结合，由实际工程的需要通知。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的主题紧密联系在一起。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。

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.