Computational and Data-driven Discovery of Materials
Event details
| Date | 02.03.2017 |
| Hour | 16:00 › 17:00 |
| Speaker |
Dr. Maciej Haranczyk IMDEA Materials Institute, Madrid, Spain |
| Location | |
| Category | Conferences - Seminars |
ChE-602 - Recent Events in Energy seminar series
The current state-of-the-art material modeling tools allow for accurate in silico prediction of materials properties, and to some extent also prediction of material structures. However, these tools do not typically provide capability to discover structures with the desired properties nor they do guide experimental efforts to synthesize the predicted materials. My work focuses on the development of new discovery approaches, which aim at addressing these challenges. They include similarity-based and optimization-based approaches to materials screening, which require expensive characterization only for carefully selected and statistically relevant subset of a database, therefore enabling discoveries at a minimal computational cost. I do also work on development of databases of predicted material structures, and recently also on synthesizability prediction.
My talk will give an overview of developments in structure enumeration, characterization and high-throughput screening in the context of energy-related applications, and I will demonstrate applications of the developed tools for various classes of materials, including nanoporous materials, ionic liquids and molecular materials.
The current state-of-the-art material modeling tools allow for accurate in silico prediction of materials properties, and to some extent also prediction of material structures. However, these tools do not typically provide capability to discover structures with the desired properties nor they do guide experimental efforts to synthesize the predicted materials. My work focuses on the development of new discovery approaches, which aim at addressing these challenges. They include similarity-based and optimization-based approaches to materials screening, which require expensive characterization only for carefully selected and statistically relevant subset of a database, therefore enabling discoveries at a minimal computational cost. I do also work on development of databases of predicted material structures, and recently also on synthesizability prediction.
My talk will give an overview of developments in structure enumeration, characterization and high-throughput screening in the context of energy-related applications, and I will demonstrate applications of the developed tools for various classes of materials, including nanoporous materials, ionic liquids and molecular materials.
Practical information
- General public
- Free