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

本奖项由材料研究部和化学部联合资助。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，由超过20,000个成员组成，其中许多已经显示出多孔性，即有选择地从其环境中吸收分子的能力。本项目将结合计算模型和实验努力，设计出优越的多孔材料。具体目标包括能源和环境应用材料，重点是碳氢化合物、氮、氢等气体的捕获、分离和储存，以及二氧化碳、氮和硫氧化物的捕获。金属有机材料是这种应用的有希望的候选者，它可以对国家的能源和环境的未来产生影响。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设计特征的进展，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。理论研究将与领先的实验小组合作进行前沿实验，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，并将在现有的广泛分布的仿真代码中实现。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。技术概述：该奖项由材料研究部和化学部联合资助。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。一个有前途的研究途径是金属有机材料的建设，这是一类需要发展的重要固体。目前已经有超过20,000种这种物质存在，其中许多已经显示出多孔性，即有选择地从环境中吸收分子的能力。这个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造和利用其小组进行的分子建模与国内外实验合作之间的协同作用，直接实现这一目标。特别是下一代分子力场的设计与应用。具体目标包括能源和环境应用材料，重点是碳氢化合物、氮、氢等气体的捕获、分离和储存，以及二氧化碳、氮和硫氧化物的捕获。金属有机材料是这种应用的非常有前途的候选者，它可以对国家的能源和环境的未来产生影响。理论研究将与领先的实验小组合作进行前沿实验，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，并将在现有的广泛分布的仿真代码中实现。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。

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.