ITR - (ASE) - (sim+dmc): Computational Toolbox for the Investigation of Multiscale Surface Processes

该项目的重点是开发一个计算工具箱，用于调查对纳米技术和其他当前技术至关重要的多尺度表面过程。两个物理系统将被研究，从纳米尺度的现象，以大规模的确定性transportphenomenon。这些算法和软件是为模拟和提取多尺度系统中的信息而开发的，它们在广泛的一类问题上是通用的，并且将远远超出其开发中所使用的应用范围。物理系统包括金属纳米团簇的电沉积和添加剂，以形成特定的形状，以及通过凹坑、裂缝和裂缝的相互作用而导致的环境退化。物理系统，选择他们的计算结构，一大类systemswhere控制形状演变的特点是利用产生所需的结构。关键问题是了解小尺度表面相互作用如何引导自发自组织，如何从噪声数据和不确定的基本理解中提取洞察力，以及如何确保制造业多尺度的质量控制。将开发用于多现象多尺度系统的模拟和灵敏度分析的计算工具，这些系统需要耦合随机和确定性模型的方法。确定性模拟的优点包括并行计算机的有效使用，以及移动边界、病态和刚度的处理。我们将探讨类的预处理迭代方法，解决大型线性方程组在每个时间步，特别是一个新开发的multigrid方法，非常适合于移动边界问题。随机模拟的挑战包括刚度，刚度直到最近才被认为是随机模拟效率的障碍。灵敏度分析是这一努力的重要组成部分。对于确定性计算，我们将利用最近开发的方法，是适应在空间和时间。我们将开发新的随机系统的灵敏度分析方法和软件，并将它们与感兴趣的物理系统的确定性灵敏度分析相结合。我们将通过将最近开发的环境扩展到更大规模的软件系统来促进我们的工具包的使用，以便快速创建科学和数值软件的GUI。该项目涉及高级科学和工程（ASE）的国家优先领域，以及研究或教育（sim）中计算建模或模拟创新的技术重点领域（主要），以及数据、模型、通信、分析和/或控制系统集成的创新方法，包括用于预测的动态数据驱动应用程序，风险评估和决策（dmc）（次要）更广泛的影响拟议的项目将影响ASE的国家优先领域，通过开发算法和软件，以提高使用高性能计算机在多尺度表面过程研究中的应用。这样一个工具箱的可用性将加速基础科学研究和工程设计在一个具有巨大经济影响潜力的领域。作为该项目成果开发的软件将在科学和工程、计算机科学和数学科学界广泛分发。教育活动的特点是采用多学科、跨机构的方法进行研究生教育。学生将在多学科团队中工作，与来自主要学科和经济学科的联合论文顾问合作。这种方法最近在UCSB取得了一些成功，我们计划将这种方法制度化到UCSB的计算科学与工程（CSE）研究生教育中，并将模型导出到UIUC。该模式还包括工业实习、职业发展研讨会和对本科生的指导。UIUC和UCSB都是在CSE开发研究生课程的先驱，并有一个类似的结构，这将促进教育理念和创新在整个机构的共享程序。

This project focuses on the development of a computational toolbox for investigation of multiscalesurface processes that are central to nanotechnology as well as other current technologies. Two physicalsystems will be studied that span from nano-scale phenomena to large-scale deterministic transportphenomena. The algorithms and software, developed to simulate and extract information from multiscalesystems, are generic over a broad class of problems, and will contribute well beyond the applications usedin their development.The physical systems include electrodeposition of metallic nanoclusters with additives to achievespecific shapes, and environmental degradation through interaction of pits, crevices and cracks. Thephysical systems, chosen for their computational structure, are characteristic of a large class of systemswhere controlled shape evolution is exploited to produce desired structures. Key issues are to understandhow small-scale surface interactions guide spontaneous self-organization, how to extract insight fromnoisy data and uncertain fundamental understanding, and how to insure quality control at multiple scalesin manufacturing.Computational tools will be developed for simulation and sensitivity analysis in multi-phenomenamultiscale systems that require methods for coupling of stochastic and deterministic models. Challengesfor deterministic simulation include the effective use of parallel computers, and dealing with movingboundaries, ill-conditioning and stiffness. We will explore classes of preconditioners for the iterativemethods that solve large linear systems of equations at each time step, in particular a newly-developedmultigrid method that is well-suited to moving boundary problems. Challenges for stochastic simulationinclude stiffness, which has only recently been recognized as a barrier to efficiency for stochasticsimulation.Sensitivity analysis is an important part of this effort. For the deterministic computations, we willmake use of recently developed methods that are adaptive in space and time. We will develop newsensitivity analysis methods and software for stochastic systems, and couple them to deterministicsensitivity analysis for the physical systems of interest. We will facilitate the use of our toolkit byextension to larger-scale software systems of a recently-developed environment for the rapid creation ofGUIs for scientific and numerical software.This project addresses the National Priority Area of Advanced Science and Engineering (ASE), andthe Technical Focus Areas of Innovation in computational modeling or simulation in research oreducation (sim) (primary), and of Innovative approaches to the integration of data, models,communications, analysis and/or control systems, including dynamic, data-driven applications for use inprediction, risk-assessment and decision-making (dmc) (secondary).Broader ImpactsThe proposed project will impact the National Priority Area of ASE through the development ofalgorithms and software to enhance the use of high performance computers in the investigation ofmultiscale surface processes. The availability of such a toolbox will accelerate fundamental scientificresearch and engineering design in an area with the potential for large economic impact. Softwaredeveloped as a result of this project will be widely distributed in the scientific and engineering, computerscience and mathematical sciences communities.The educational activities feature a multidisciplinary, cross-institutional approach to graduateeducation. Students will work in multidisciplinary teams, with joint thesis advisors from a primary and asecondary discipline. This approach has recently been undertaken at UCSB with some success; we planto institutionalize this approach to graduate education in Computational Science and Engineering (CSE)at UCSB, and to export the model to UIUC. The model also includes industrial internships, careerdevelopment workshops, and mentoring of undergraduates. Both UIUC and UCSB have been pioneersin developing graduate programs in CSE and have programs with a similar structure which will facilitatethe sharing of educational ideas and innovations across the institutions.