Workflow Engineering in Materials Design within the BATTERY 2030 + Project

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 (+3 others)
2021 Advanced Energy Materials  
Experimental efforts to develop and design new materials are increasingly complemented by computational strategies. This mirrors the trend in many other application areas, where computer-aided design has significantly accelerated product development, often reducing the cost at the same time. Examples are the automotive, aerospace, and electronics industries, where the development of novel products are nowadays unthinkable without computer-aided design. A prerequisite for the successful
more » ... on of such a strategy is the availability of predictive simulation protocols, which can be used as digital twins [3, 4] for devices in the context of development and design. Materials design is still behind other fields in the application of computeraided design strategies, not for the lack of effort, but because of the complexity of the underlying task. The computational challenges for understanding the material properties encompass interdisciplinary research, where the comprehension of its nature runs through different scales of materials behavior, requiring multi-scale approaches. However, the field is lacking a monolithic computational framework to cover all of these scales, in both space and time, with the available computational resources. [5] 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.
doi:10.1002/aenm.202102638 fatcat:sp3dtziirrfvphvpblgrzun3oa