Modeling of Metal Organic Materials (MOMs): Force Field Innovations and Applications with Impact

金属有机材料 (MOM) 建模：具有影响力的力场创新和应用

• 批准号: 1607989
• 负责人: Brian Space
• 金额: $ 42万
• 依托单位: University of South Florida
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-12-15 至 2020-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1607989&HistoricalAwards=false
• 关键词: Modeling; Metal; Organic; Materials; MOMs

NONTECHNICAL SUMMARYThe Divisions of Materials Research and Chemistry fund this award jointly. The award supports computational research and education on the simulation and design of next generation metal organic materials. This is an important class of solids, comprising upwards of 20,000 members, many of which have demonstrated porosity, i.e. the ability to selectively absorb molecules from their environment. This project will lead to the design of superior porous materials using a combination of computational modeling and experimental efforts. Specific targets include materials for energy and environmental applications with a focus on the capture, separation, and storage of gases like hydrocarbons, nitrogen, hydrogen, and on the capture of carbon dioxide, and nitrogen and sulfur oxides. Metal organic materials are promising candidates for such applications, which can have an impact on the nation's energy and environmental future. Understanding what essential features are requisite for producing technologically effective materials is a critical question. The interplay between the theory group and the experimental collaborators will lead to progress in understanding what design features, e.g. chemical composition and constituent arrangements, will in turn lead to commercially viable materials.The theoretical investigations will be carried out cooperatively with leading experimental groups performing cutting-edge experiments, and will include undergraduate and graduate student researchers. The developed codes and algorithms will be shared with the scientific community, and will be implemented in existing simulation codes with wide distribution. A database that catalogs the group's simulation efforts will also be shared with the community facilitating the avoidance of replication of effort and the reporting of failures.TECHNICAL SUMMARYThe Divisions of Materials Research and Chemistry fund this award jointly. The award supports computational research and education on the simulation and design of next generation metal organic materials. A promising avenue of the research is the construction of metal organic materials, which are an important class of solids that require development. There already exist more than 20,000 of these substances, many of which have demonstrated porosity, i.e. the ability to selectively sorb molecules from their environment. Questions to be addressed by this project are: i) how do you find the appropriate porous material for the right application, and ii) can one model the pertinent interactions effectively in order to provide microscopic explanations of the material's properties? The researcher plans to directly pursue this goal by creating and exploiting synergy between molecular modeling carried out in his group and domestic and international experimental collaborations. In particular, the design and application of next generation molecular force fields will be pursued. Specific targets include materials for energy and environmental applications with a focus on the capture, separation, and storage of gases like hydrocarbons, nitrogen, hydrogen, and on the capture of carbon dioxide, and nitrogen and sulfur oxides. Metal organic materials are very promising candidates for such applications, which can have an impact on the nation's energy and environmental future.The theoretical investigations will be carried out cooperatively with leading experimental groups performing cutting-edge experiments, and will include undergraduate and graduate student researchers. The developed codes and algorithms will be shared with the scientific community, and will be implemented in existing simulation codes with wide distribution. A database that catalogs the group's simulation efforts will also be shared with the community facilitating the avoidance of replication of effort and the reporting of failures.

非技术总结材料研究和化学部门共同资助这个奖项。该奖项支持下一代金属有机材料模拟和设计的计算研究和教育。这是一类重要的固体，包括超过20，000个成员，其中许多已经证明了多孔性，即从其环境中选择性吸收分子的能力。这个项目将导致上级多孔材料的设计使用的计算建模和实验的努力相结合。具体目标包括用于能源和环境应用的材料，重点是捕获，分离和储存碳氢化合物，氮气，氢气等气体，以及捕获二氧化碳，氮氧化物和硫氧化物。金属有机材料是这些应用的有希望的候选者，这可能对国家的能源和环境未来产生影响。了解生产技术上有效的材料所必需的基本特征是一个关键问题。理论小组和实验合作者之间的相互作用将导致理解什么设计特征，例如化学成分和成分排列，将反过来导致商业上可行的材料的进展。理论研究将与领先的实验小组合作进行尖端实验，并将包括本科生和研究生研究人员。开发的代码和算法将与科学界共享，并将在广泛分布的现有仿真代码中实现。一个数据库，该集团的模拟工作目录也将与社区共享，促进避免重复的努力和失败的报告。技术总结材料研究和化学部门共同资助这个奖项。该奖项支持下一代金属有机材料模拟和设计的计算研究和教育。 研究的一个有前途的途径是金属有机材料的构建，这是一类重要的需要开发的固体。目前已经存在超过20，000种这样的物质，其中许多已经证明具有多孔性，即能够从其环境中选择性地吸附分子。该项目要解决的问题是：i）如何找到合适的多孔材料用于正确的应用，以及ii）能否有效地模拟相关的相互作用，以提供材料特性的微观解释？研究人员计划通过创建和利用其团队中进行的分子建模与国内和国际实验合作之间的协同作用来直接实现这一目标。特别是，下一代分子力场的设计和应用将继续进行。具体目标包括用于能源和环境应用的材料，重点是捕获，分离和储存碳氢化合物，氮气，氢气等气体，以及捕获二氧化碳，氮氧化物和硫氧化物。金属有机材料是非常有希望的应用候选者，这可能会对国家的能源和环境的未来产生影响。理论研究将与进行尖端实验的领先实验小组合作，将包括本科生和研究生研究人员。开发的代码和算法将与科学界共享，并将在广泛分布的现有仿真代码中实现。还将与社区共享一个记录该小组模拟工作的数据库，以避免重复工作和报告失败。