Sustainability for Molecular Simulation in Process Engineering

• Applicants: Professor Dr. Philipp Neumann; Professor Dr.-Ing. Jadran Vrabec
• Subject Area: Technical Thermodynamics ; Data Management, Data-Intensive Systems, Computer Science Methods in Business Informatics ; Software Engineering and Programming Languages
• Term: since 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 443188038

The software ls1 mardyn is a molecular dynamics (MD) framework for the simulation of use cases and applications from process engineering and energy technology. “ls1” stands for “large systems 1”, since the use cases typically require the investigation of extremely large systems of rather small molecules (such as water, CO2 or benzene).The unique selling point of ls1 mardyn lies in its high performance and supercomputing-aware implementation that generally rests on O(N) scalability, while being modular and flexible so that diverse problem settings from process engineering and energy technology can be tackled.The overall objective in this project is to leverage and elaborate on recent efforts in ls1 mardyn’s software development and software infrastructure to make it sustainable and widely usable. This implies(a) making existing feature-specific implementations and extensions of ls1 mardyn sustainable: this shall be reached through porting these implementations into a recently introduced plugin concept and through extending and improving this plugin concept, respectively; this plugin concept will further simplify the process of software sustainability and software extensibility in the future,(b) improvements for ls1 mardyn with regard to functionality required by current users and an extended user base in the future: this shall be addressed by the incorporation of new, yet technical, methodology such as other particle-particle interaction potentials and improved methods for particle insertion and deletion in non-equilibrium MD,(c) enhancing the software development infrastructure, that is introducing tests to provide application-driven reproducibility in process engineering and performance reproducibility, and improving the documentation,(d) disseminating the software to ensure its uptake by a wider user base.

• DFG Programme: Research Grants