ITR-ASE-Sim: Collaborative Research: De Novo Hierarchical Simulations of Stress Corrosion Cracking in Materials

该奖项是根据信息技术研究招标NSF-04-012向材料研究部提交的合作提案获得的。该奖项由材料研究部、化学部和计算与通信基金会部资助。这项多学科合作的其他提案是0427188和0427540，涉及加州理工学院和普渡大学的研究人员。该奖项涵盖的研究活动属于国家优先领域“科学与工程进展”和技术重点领域“计算建模或模拟研究中的创新”。该奖项支持计算研究和算法开发，旨在开发新的材料失效建模工具，并进一步应用这些工具来推进对应力腐蚀开裂的理解。该奖项还支持相关的教育活动，其中一些活动涉及代表性不足的群体。pi的目标是开发一个可扩展的并行和分布式计算框架，包括方法、算法和集成的数据处理和可视化工具，用于：1)精确的量子力学级（QM）描述；2)反应力场（ReaxFF）描述化学反应和极化；3)分子动力学（MD）模拟提取SCC的原子机制；4)加速动力学的长时间行为，以获得与实验直接可比的参数；5)“原子信息”连续体模型，以达到宏观长度和时间尺度。新技术的自动模型转换将被用于在需要的时候和地方将更高保真度的模拟嵌入到更粗糙的模拟中，而受控的误差传播将确保结果的整体准确性。pi计划使用这种分层多尺度计算框架来研究铝、铁和镍铝高温合金在气体和水环境中的应力腐蚀开裂（SCC）。这些材料广泛用于工业应用，在含氧和水的环境中，它们的性能和寿命往往受到应力腐蚀的严重限制。模拟将用于提取对SCC底层基本机制的原子级理解。pi计划研究陶瓷涂层（如氧化铝和碳化硅）、自组装单层膜（如油基咪唑啉）和微生物（如希瓦氏菌mr1）对SCC的抑制作用。pi将提供具有跨科学学科和行业广泛适用性的软件工具。该奖项支持来自代表性不足群体的本科生和教师导师的年度计算科学研讨会。将组织研讨会，促进美国机构中代表性不足的少数民族研究生与拉丁美洲机构的博士后水平的同行之间的密切互动。本科生将通过暑期研究经历参与研究；预计至少有一半将来自代表性不足的群体。pi还将协助少数族裔院校开发计算科学课程，并指导来自少数族裔院校和EPSCoR州的早期职业教师。该奖项还支持教育。pi的教育项目包括：1)由南加州大学和加州理工学院共同教授的独特研究生课程，强调分层多尺度材料模拟的实践经验；2)南加州大学的双学位课程，为研究生提供获得物理科学或工程博士学位和计算机科学硕士学位的机会，专门研究高性能计算和模拟；3)本科生暑期研究经验，包括全浸入式的计算科学课程，以及模拟、并行算法和可视化的研究。该奖项是根据信息技术研究招标NSF-04-012下提交给材料研究部的合作提案而授予的。该奖项由材料研究部、化学部和计算与通信基金会部资助。这个多学科合作项目的其他提案是0427177和0427540，涉及加州理工学院和普渡大学的研究人员。该奖项涵盖的研究活动属于国家优先领域“科学与工程进展”和技术重点领域“计算建模或模拟研究中的创新”。该奖项支持计算研究和算法开发，旨在开发新的材料失效建模工具，并进一步应用这些工具来推进对应力腐蚀开裂的理解。该奖项还支持相关的教育活动，其中一些活动涉及代表性不足的群体。应力腐蚀开裂（SCC）是一个复杂的技术和经济问题，涉及由于机械应力和化学侵蚀环境的潜在组合而导致材料过早和灾难性失效。结构承载力的不确定性威胁着结构体系的安全可靠运行，降低结构承载力的不确定性将产生巨大的经济影响。PIs计划开发计算工具，这些工具包含广泛长度和时间尺度上的基本物理，以实现对SCC的原子级机制理解。由于大量的原子和复杂的物理和化学过程，这些工具将能够管理分布式计算资源，并将重点放在SCC模拟上。pi计划使用这些工具来研究铝、铁和镍铝高温合金在气体和水环境中的SCC。这些材料广泛用于工业应用，在含氧和水的环境中，它们的性能和寿命往往受到应力腐蚀的严重限制。模拟将用于理解SCC的基本机制。pi计划研究各种涂层和微生物如何抑制SSC。该奖项还支持教育。pi的教育项目包括：1)由南加州大学和加州理工学院教师联合教授的研究生课程，强调分层多尺度材料模拟的实践经验；2)南加州大学的双学位课程，为研究生提供获得物理科学或工程博士学位和计算机科学硕士学位的机会，专门研究高性能计算和模拟；3)本科生暑期研究经历。pi将提供具有跨科学学科和行业广泛适用性的软件工具。该奖项支持来自代表性不足群体的本科生和教师导师的年度计算科学研讨会。将组织研讨会，促进美国机构中代表性不足的少数民族研究生与拉丁美洲机构的博士后水平的同行之间的密切互动。来自代表性不足群体的本科生将参与这项研究。此外，pi将协助少数族裔机构开发计算科学课程，并指导来自少数族裔机构和EPSCoR州的早期职业教师。* * *

This award was made on a collaborative proposal submitted to the Division of Materials Research under the Information Technology Research solicitation NSF-04-012. The Division of Materials Research, the Chemistry Division, and the Division of Computing and Communications Foundations fund this award. The other proposals in this multidisciplinary collaborative are 0427188 and 0427540 and involve investigators at Caltech and Purdue. Research activities covered by this award fall under the National Priority Area, "Advances in Science and Engineering," and the Technical Focus Area, "Innovation in Computational Modeling or Simulation in Research." This award supports computational research and algorithm development with the aim of developing new modeling tools for materials failure and with the further aim of applying these tools to advance the understanding of stress corrosion cracking. This award also supports related educational activities some of which involve underrepresented groups.The PIs aim to develop a scalable parallel and distributed computational framework consisting of methods, algorithms, and integrated data handling and visualization tools for: 1) an accurate quantum mechanical-level (QM) description; 2) reactive force fields (ReaxFF) to describe chemical reactions and polarization; 3) molecular dynamics (MD) simulations to extract atomistic mechanisms of SCC; 4) accelerated dynamics for long-time behavior to obtain parameters directly comparable to experiments; and 5) "atomistically informed" continuum models to reach macroscopic length and time scales. Automated model transitioning by novel techniques will be employed to embed higher fidelity simulations inside coarser simulations only when and where they are required, while controlled error propagation will ensure the overall accuracy of the results. The PIs plan to use this hierarchical multiscale computational framework to study stress corrosion cracking (SCC) of aluminum, iron, and nickel-aluminum superalloys in gaseous and aqueous environments. These materials are used widely in industrial applications and their performance and lifetime are often severely limited by stress corrosion in environments containing oxygen and water. Simulations will be used to extract an atomic-level understanding of the basic mechanisms underlying SCC. The PIs plan to investigate SCC inhibition by ceramic coatings (e.g., alumina and silicon carbide), self-assembled monolayers (e.g., oleic imidazolines), and by microorganisms (e.g., Shewanella oneidensis strain MR-1). The PIs will deliver software tools having broad applicability across scientific disciplines and industry. This award supports annual computational science workshops for undergraduate students and faculty mentors from underrepresented groups. Workshops will be organized to foster close interactions between underrepresented minority graduate students at US institutions and postdoctoral level counterparts from Latin American institutions. Undergraduate students will be involved in the research through summer research experiences; at least half are expected to be from underrepresented groups. The PIs will also assist minority institutions in developing computational science curricula, and mentor early-career faculty from minority institutions and EPSCoR states.This award also supports education. Elements of the PIs' education program include: 1) a unique graduate course jointly taught by USC and Caltech faculty emphasizing hands-on experience in hierarchical multiscale material simulations; 2) a dual-degree program at USC offering graduate students the opportunity to obtain a PhD in the physical sciences or engineering and an MS in computer science with specialization in high performance computing and simulations; and 3) summer research experiences for undergraduate students involving a total immersion course in computational science followed by research in simulation, parallel algorithms and visualization. %%%This award was made on a collaborative proposal submitted to the Division of Materials Research under the Information Technology Research solicitation NSF-04-012. The Division of Materials Research, the Chemistry Division, and the Division of Computing and Communications Foundations fund this award. The other proposals in this multidisciplinary collaborative are 0427177 and 0427540 and involve investigators at Caltech and Purdue. Research activities covered by this award fall under the National Priority Area, "Advances in Science and Engineering," and the Technical Focus Area, "Innovation in Computational Modeling or Simulation in Research." This award supports computational research and algorithm development with the aim of developing new modeling tools for materials failure and with the further aim of applying these tools to advance the understanding of stress corrosion cracking. This award also supports related educational activities some of which involve underrepresented groups.Stress corrosion cracking (SCC) is a complex technological and economic problem involving premature and catastrophic failure of materials due to an insidious combination of mechanical stresses and chemically aggressive environments. Safe and reliable operation of structural systems are endangered by uncertainties in SCC, the reduction of which could have enormous economic impact. The PIs plan to develop computational tools that contain essential physics across a wide range of length and time scales to achieve an atomic-level mechanistic understanding of SCC. Because of the large number of atoms and complex physical and chemical processes, these tools will be able to manage distributed computing resources and focus them on SCC simulation.The PIs plan to use these tools to study SCC of aluminum, iron, and nickel-aluminum superalloys in gaseous and aqueous environments. These materials are used widely in industrial applications and their performance and lifetime are often severely limited by stress corrosion in environments containing oxygen and water. Simulations will be used to understand the basic mechanisms underlying SCC. The PIs plan to investigate how various coatings and microorganisms inhibit SSC.This award also supports education. Elements of the PIs' education program include: 1) a graduate course jointly taught by USC and Caltech faculty emphasizing hands-on experience in hierarchical multiscale material simulations; 2) a dual-degree program at USC offering graduate students the opportunity to obtain a PhD in the physical sciences or engineering and an MS in computer science with specialization in high performance computing and simulations; and 3) summer research experiences for undergraduate students.The PIs will deliver software tools having broad applicability across scientific disciplines and industry. This award supports annual computational science workshops for undergraduate students and faculty mentors from underrepresented groups. Workshops will be organized to foster close interactions between underrepresented minority graduate students at US institutions and postdoctoral level counterparts from Latin American institutions. Undergraduate students from underrepresented groups will be involved in the research. In addition, the PIs will assist minority institutions in developing computational science curricula, and mentor early-career faculty from minority institutions and EPSCoR states. ***