| 报告题目 | Materials by Design Using a Combination of Computational and Experimental Approaches |
| 报告人 | Dr. Lan Li |
| 报告人单位 | Department of Materials Science and Engineering, Boise State University, Boise, ID, USA |
| 报告时间 | 2013-06-14 |
| 报告地点 | 合肥微尺度物质科学国家实验室九楼会议室 |
| 主办单位 | 合肥微尺度物质科学国家实验室 |
| 报告介绍 | 报告摘要：
To design materials with optimum properties and desired behavior, accurate descriptions of the underlying physics and chemistry of the materials are needed. Computer modeling combined with experiments play crucial and integrated roles, to provide detailed insight into structure, capture the structure-property-performance relationships, advance the understanding of experimental observations, as well as guide future experiments. The presentation will demonstrate a current example of the research in carbon capture and storage. Separation and storage of CO2 from power plant flue gases can help reduce the amount of CO2 released into the atmosphere to mitigate global warming. Adsorption onto solids is a common technique, and various porous solids are primary candidates for efficient CO2 selection. However, a critical challenge in the development of these engineered porous materials is to understand and control the phenomenon of sorption hysteresis, whereby the path to adsorption of gas molecules by the porous host differs from that of desorption. This work explores the CO2 sorption properties of cryptomelane OMS-2, a molecular sieve composed of edge-sharing and mixed-valence manganese oxide octahedra units linked into a nanoporous framework. Through the combination of experimental and computational approaches, we develop an understanding of crucial issues, including (i) the cause of hysteresis phenomenon; (ii) the effects of equilibration time, temperature, and pressure on the hysteresis; and (iii) possible CO2 sorption mechanism by OMS-2.
In addition, the presentation will briefly discuss the Materials Genome Initiative (MGI), which is a new effort to develop an infrastructure to accelerate advanced materials design and process in the United States. The MGI focuses on the development of new integrated computational, experimental, and data informatics tools. |
