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

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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.