NIRT: Modeling and Simulation Framework at the Nanoscale. Application to Process Simulation, Nanodevices, and Nanostructured Composites

NIRT：纳米尺度的建模和仿真框架。

• 批准号: 0303902
• 负责人: Jacob Fish
• 金额: --
• 依托单位: Rensselaer Polytechnic Institute
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-08-01 至 2009-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0303902&HistoricalAwards=false
• 关键词: NIRT; Modeling; Simulation; Framework; Nanoscale.

NIRT: Modeling and Simulation Framework at the NanoscaleAbstract This proposal was received in response to Nanoscale Science and Engineering initiative, NSF 02-148, category NIRT. The goal of the research effort is the development of a generalized multiscale modeling and simulation methodology for nanostructured material systems. Project efforts will include the development of (i) a mathematically rigorous multiscale modeling methodology capable of coupling behaviors from the atomic scale through full scale system, (ii) a computational simulation framework built around this methodology into which techniques for investigating behaviors at the various scales can be effectively integrated, and (iii) a proof of concept of the developed core technologies using synergetic interactions with experimental work currently under way at Rensselaer. The project will bring together researchers with complementary expertise in: nanomechanics, multibody dynamics, multiscale computational techniques, and computational engineering.Reliability of modeling and simulation at the nanoscale based on the formalism of adaptive hierarchical modeling is the key aspect of the project. Efforts will focus on the coupling of modeling methods applied at the atomic and continuum levels, including bridging of the appropriate time scales and integrating various physical phenomena. Specific consideration will be given to the estimates of modeling errors. These estimates will be based on a posteriori measurements that will be employed in new procedures for the adaptive selection of scales and methods applied throughout the space/time domain of the simulation. The core technologies developed will be incorporated into a component-based simulation framework. Building on advanced software technologies, this framework will efficiently support distributed parallel calculations on the evolving structures of adaptive multiscale simulations. To address the computational requirements of these simulations new numerical methods that reduce the computational effort of these simulations will be developed. This effort is expected to impact science and industry's ability to model, analyze, and understand a vast array of nanomaterials used in applications, such as engines, lightweight components used in the aerospace and automotive industries, and coupled electro-mechanical devices (sensors). These applications represent enabling technologies for major U.S industries. Solid theoretical foundations and associated simulation capabilities are needed to support the breakthrough developments central to the growth of these industries. This project will take advantage of the faculty, programs and facilities being supported through the Rensselaer Strategic Plan. The program will also develop new interdisciplinary graduate and short courses in multiscale modeling with applications to nanotechnology in order to train a generation of scientists and engineers with superior mathematical and technological skills.

NIRT：NanoscaleAbstract 的建模和仿真框架 该提案是为了响应纳米科学与工程倡议、NSF 02-148、NIRT 类别而收到的。 研究工作的目标是开发纳米结构材料系统的通用多尺度建模和模拟方法。项目工作将包括开发（i）一种数学上严格的多尺度建模方法，能够将原子尺度的行为耦合到全尺度系统，（ii）围绕该方法构建的计算模拟框架，其中研究各种尺度行为的技术可以有效地集成，以及（iii）利用与伦斯勒目前正在进行的实验工作的协同相互作用来证明所开发的核心技术的概念。该项目将汇集在纳米力学、多体动力学、多尺度计算技术和计算工程方面具有互补专业知识的研究人员。基于自适应分层建模的形式主义的纳米尺度建模和仿真的可靠性是该项目的关键方面。工作重点将集中在原子和连续体水平上应用的建模方法的耦合上，包括桥接适当的时间尺度和整合各种物理现象。 将特别考虑建模误差的估计。这些估计将基于后验测量，这些测量将用于新程序中，以自适应选择整个模拟的空间/时间域中应用的尺度和方法。开发的核心技术将被纳入基于组件的模拟框架中。该框架以先进的软件技术为基础，将有效支持自适应多尺度模拟不断发展的结构的分布式并行计算。为了满足这些模拟的计算要求，将开发减少这些模拟的计算工作量的新数值方法。这项工作预计将影响科学和工业界对各种应用中使用的纳米材料进行建模、分析和理解的能力，例如发动机、航空航天和汽车工业中使用的轻质部件以及耦合机电设备（传感器）。这些应用代表了美国主要行业的支持技术。需要坚实的理论基础和相关的模拟能力来支持对这些行业增长至关重要的突破性发展。该项目将利用伦斯勒战略计划支持的师资、项目和设施。该计划还将开发新的跨学科研究生课程和纳米技术应用多尺度建模短期课程，以培养一代具有卓越数学和技术技能的科学家和工程师。