NSF-ITR-(ASE)-(sim+int+dmc) "Geometry, Order and Packing: New Computational and Analytical Tools"

NSF-ITR-(ASE)-(sim int dmc)“几何、顺序和堆积：新的计算和分析工具”

• 批准号: 0426597
• 负责人: Alex Travesset
• 金额: --
• 依托单位: Iowa State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-10-01 至 2008-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0426597&HistoricalAwards=false
• 关键词: NSF; ITR; ASE; sim+int+dmc; Geometry

This award was made on a proposal submitted to the Division of Materials Research under the Information Technology Research solicitation NSF-04-012. Research activities covered by this award fall under the National Priority Area, "Advances in Science and Engineering," and the Technical Focus Areas, "Innovation in Computational Modeling or Simulation in Research" and "Innovative approaches to integration of data, models, communications, and Integration of computing and human-computing interfaces."This awards supports computational research and education to develop computational and analytical tools for investigating various interdisciplinary problems involving geometry, order and packing. This will be accomplished by leveraging the power made available by information technology research tools. The PI will develop high-confidence, extensible and reusable software that will be applied to study: 1. Ground states of crystals on representative geometries: torus, spherical cap, minimal surfaces, and under different external conditions (pressure, clamped ends, etc..).2. Folding of crystalline Langmuir monolayers under compression.3. Transformation pathways of the HK-97 virus.4. Effects of internal disorder in two-dimensional crystals, with Sphingomyelin monolayers as a concrete paradigm.The PI will also apply differential geometry tools from the theory of topological defects to develop a new analytical description for problems involving order and geometry. This will be applied to the problems above, as well as to obtain an analytical characterization of crystalline ground states in the limit of large number of particles.Integration of research and education: The research proposed in this project is naturally linked to the following broader impact activities:o Opportunities for students in a field where traditional boundaries between disciplines have been removed: Students will join an interdisciplinary environment that will train a workforce with strong, yet transferable skills.o Opportunities for undergraduate students in research, with special emphasis on first generation and rural background college students: The PI will commit to having at least two undergraduate students permanently working in the group.o Developing course-work material: Multimedia material describing aspects of the mechanical properties of solids for undergraduate and graduate education will be developed.Enhance Infrastructure for Research and Education: The PI will establish a permanent collaboration with the Ames laboratory and introduce start-of-the art information technology tools.Broad dissemination to enhance scientific, technological impact and benefits to society at large: The PI will provide new powerful software available to the scientific community.%%%This award was made on a proposal submitted to the Division of Materials Research under the Information Technology Research solicitation NSF-04-012. Research activities covered by this award fall under the National Priority Area, "Advances in Science and Engineering," and the Technical Focus Areas, "Innovation in Computational Modeling or Simulation in Research" and "Innovative approaches to integration of data, models, communications, and Integration of computing and human-computing interfaces."This awards supports computational research and education to develop computational and analytical tools for investigating various interdisciplinary problems involving geometry, order and packing. This will be accomplished by leveraging the power made available by information technology research tools. This work is motivated by the study of how particles arrange themselves in ordered ways on curved surfaces. This leads to crystalline structures with topological defects. The PI plans to study specific realizations of crystals on curved surfaces, including: the structure and structural transformations of virus protein coats, the folding and bending of single crystalline layers and model systems for biological membranes. The research program combines visualization, algorithm design, structural biology and condensed matter physics. The PI aims to create computational and visualization tools that will allow detailed quantitative predictions on a variety of problems, like those above, for which no efficient techniques are currently available. Integration of research and education: The research proposed in this project is naturally linked to the following broader impact activities:o Opportunities for students in a field where traditional boundaries between disciplines have been removed: Students will join an interdisciplinary environment that will train a workforce with strong, yet transferable skills.o Opportunities for undergraduate students in research, with special emphasis on first generation and rural background college students: The PI will have at least two undergraduate students permanently working in the group.o Developing course-work material: Multimedia material describing aspects of the mechanical properties of solids for undergraduate and graduate education will be developed.Enhance Infrastructure for Research and Education: The PI will establish a permanent collaboration with the Ames laboratory and introduce start-of-the art information technology tools.Broad dissemination to enhance scientific, technological impact and benefits to society at large: The PI will provide new powerful software available to the scientific community.***

该奖项是根据在信息技术研究征集NSF-04-012项下提交给材料研究部的一份提案而颁发的。该奖项所涵盖的研究活动属于国家重点领域“科学与工程进展”和技术重点领域“计算建模或研究中的模拟创新”和“数据、模型、通信以及计算和人机接口集成的创新方法”。该奖项支持计算研究和教育开发计算和分析工具，以研究涉及几何、顺序和包装的各种跨学科问题。这将通过利用信息技术研究工具提供的力量来实现。PI将开发高置信度、可扩展和可重复使用的软件，应用于以下研究：1.晶体在具有代表性的几何形状上的基态：环面、球帽、极小表面，以及在不同外部条件下(压力、夹紧端等)。晶体朗缪尔单分子膜在压缩下的折叠。HK-97病毒的转化途径。二维晶体内部无序的影响，以鞘磷脂单层为具体范例。PI还将应用拓扑缺陷理论中的微分几何工具，为涉及顺序和几何的问题发展一种新的解析描述。这将应用于上述问题，并在大量粒子的限制下获得晶体基态的分析表征。研究与教育的集成：本项目中提出的研究自然与以下更广泛的影响活动相联系：o在学科之间的传统界限已被消除的领域为学生提供机会：学生将加入一个跨学科的环境，该环境将培养一支具有强大但可转移技能的劳动力。o本科生在研究方面的机会，特别强调第一代和农村背景的大学生：PI将致力于让至少两名本科生长期在小组中工作。o开发课程作业材料：将为本科生和研究生教育开发描述固体力学性质方面的多媒体材料。增强研究和教育基础设施：PI将与Ames实验室建立永久合作关系，并引入最新的信息技术工具。广泛传播以加强科学、技术影响和对整个社会的好处：国际和平研究所将为科学界提供新的强大的软件。%该奖项是根据信息技术研究征集NSF-04-012下提交给材料研究部的一份提案而颁发的。该奖项所涵盖的研究活动属于国家重点领域“科学与工程进展”和技术重点领域“计算建模或研究中的模拟创新”和“数据、模型、通信以及计算和人机接口集成的创新方法”。该奖项支持计算研究和教育开发计算和分析工具，以研究涉及几何、顺序和包装的各种跨学科问题。这将通过利用信息技术研究工具提供的力量来实现。这项工作的动机是研究粒子如何在曲面上以有序的方式排列。这导致了具有拓扑缺陷的晶体结构。PI计划研究晶体在曲面上的具体实现，包括：病毒蛋白涂层的结构和结构转换，单晶层的折叠和弯曲，以及生物膜的模型系统。该研究项目结合了可视化、算法设计、结构生物学和凝聚态物理。PI的目标是创建计算和可视化工具，允许对各种问题进行详细的定量预测，就像上面提到的那样，目前还没有有效的技术可用。研究与教育的整合：本项目中提出的研究自然与以下更广泛的影响活动相联系：o在一个学科之间的传统界限已被消除的领域为学生提供机会：学生将加入一个跨学科的环境，该环境将培养一支拥有强大但可转移技能的劳动力。o为本科生提供研究方面的机会，特别强调第一代和农村背景的大学生：国际和平研究所将有至少两名本科生长期在小组中工作。o开发课程作业材料：将为本科生和研究生教育开发描述固体力学性质方面的多媒体材料。增强研究和教育基础设施：国际和平研究所将与艾姆斯实验室建立永久合作关系，并引入最先进的信息技术工具。广泛传播以提高科学、技术影响力和对整个社会的好处：国际和平研究所将向科学界提供新的强大的软件。*