Workflow Engineering in Materials Design within the BATTERY 2030+ Project
| Autor: | Joerg Schaarschmidt, Jie Yuan, Timo Strunk, Ivan Kondov, Sebastiaan P. Huber, Giovanni Pizzi, Leonid Kahle, Felix T. Bölle, Ivano E. Castelli, Tejs Vegge, Felix Hanke, Tilmann Hickel, Jörg Neugebauer, Celso R. C. Rêgo, Wolfgang Wenzel |
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| Jazyk: | angličtina |
| Rok vydání: | 2022 |
| Předmět: |
multi-scale simulation
Renewable Energy Sustainability and the Environment high-throughput materials simulation DATA processing & computer science challenges multi-scale modeling 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences systems General Materials Science ddc:004 0210 nano-technology environment science catalyst |
| Zdroj: | Advanced Energy Materials, 12 (17), Art.-Nr.: 2102638 Advanced Energy Materials AEM, Advanced Energy Material Schaarschmidt, J, Yuan, J, Strunk, T, Kondov, I, Huber, S P, Pizzi, G, Kahle, L, Bölle, F T, Castelli, I E, Vegge, T, Hanke, F, Hickel, T, Neugebauer, J, Rêgo, C R C & Wenzel, W 2022, ' Workflow Engineering in Materials Design within the BATTERY 2030+ Project ', Advanced Energy Materials, vol. 12, no. 17, 2102638 . https://doi.org/10.1002/aenm.202102638 |
| ISSN: | 1614-6832 1614-6840 |
| DOI: | 10.1002/aenm.202102638 |
| Popis: | In recent years, modeling and simulation of materials have become indispensable to complement experiments in materials design. High-throughput simulations increasingly aid researchers in selecting the most promising materials for experimental studies or by providing insights inaccessible by experiment. However, this often requires multiple simulation tools to meet the modeling goal. As a result, methods and tools are needed to enable extensive-scale simulations with streamlined execution of all tasks within a complex simulation protocol, including the transfer and adaptation of data between calculations. These methods should allow rapid prototyping of new protocols and proper documentation of the process. Here an overview of the benefits and challenges of workflow engineering in virtual material design is presented. Furthermore, a selection of prominent scientific workflow frameworks used for the research in the BATTERY 2030+ project is presented. Their strengths and weaknesses as well as a selection of use cases in which workflow frameworks significantly contributed to the respective studies are discussed. |
| Databáze: | OpenAIRE |
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