MultiXscale

Modeling & simulation of fluid-structure interactions across scales

In today's world, the modeling and simulation of complex systems span a wide range of disciplines, from biology and chemistry to engineering and beyond. Understanding these systems requires a multiscale approach that integrates knowledge from various levels of organization, from molecular interactions to macroscopic behavior. This approach is crucial for tackling challenges in diverse fields such as bioliquids, energy storage devices, and helicopter dynamics. In the realm of bioliquids, such as biomolecules and cellular components, multiscale modeling plays a pivotal role in unraveling the complexities of biological processes. From protein folding to membrane dynamics, researchers employ techniques ranging from atomistic simulations to coarse-grained models to capture the intricate interplay of molecules within cellular environments. These models not only enhance our fundamental understanding of biological systems but also have practical applications in drug design and personalized medicine. Similarly, the design and optimization of batteries demand a multiscale perspective to address issues ranging from electrode materials to system-level performance. Atomistic simulations provide insights into the behavior of ions and electrons within electrode materials, guiding the development of novel chemistries with enhanced energy storage capabilities. Meanwhile, continuum models facilitate the prediction of battery performance under various operating conditions, aiding in the design of safer and more efficient energy storage devices. In the field of helicopter dynamics, multiscale modeling enables engineers to simulate the interaction between aerodynamics, structural mechanics, and control systems. By integrating these disparate disciplines, engineers can optimize helicopter design for improved performance, maneuverability, and safety. Despite significant advancements, multiscale modeling of complex systems still faces challenges. Bridging the gap between different scales, accurately representing system dynamics, and incorporating uncertainty remain areas of active research. Furthermore, the increasing complexity of modern systems demands innovative computational techniques and interdisciplinary collaboration. In conclusion, the state of the art in multiscale modeling and simulation of complex systems encompasses a diverse range of applications, from bioliquids and batteries to helicopters. By integrating knowledge across multiple scales, researchers strive to unravel the mysteries of nature, optimize technological innovations, and address pressing societal challenges.

Supporting the Development of Multiscale Methods via the European Environment for Scientific Software Installations (EESSI)

The goal of the MultiXscale EuroHPC Centre-of-Excellence is to enable the simulation of hydrodynamics at different length scales, from atomistic to continuum models, on large scale HPC resources like those provided by EuroHPC systems. It will do this via 3 scientific showcases:

Supercapacitor systems for battery applications
Biomedical applications of ultrasound
Simulation of turbulent flows for rotor aeroelastic analyses
The webinar will explore how the European Environment for Scientific Software Installations (EESSI) can accelerate scientific software installations and support multiscale research. This session will provide an introduction to EESSI, followed by in-depth discussions on how the powerful multiscale simulation codes—LAMMPS, waLBerla, and ESPResSo—are being developed via the EESSI framework.

Moderators: Matej Praprotnik (NIC), Sara Bonella (CECAM)[order][{"id":"67165af4e4b08465348653e1","name":"Welcome message and introduction to EESSI","description":"(Kenneth Hoste, Ghent University)","created":"Mon Oct 21 13:45:24 UTC 2024","thumbnail":"67165d9fe4b084653486543d","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67165c67e4b084653486540c","name":"Improving the Scalability of Energy Materials Simulations in ESPResSo","description":"(Jean-Noël Grad, University of Stuttgart)","created":"Mon Oct 21 13:51:35 UTC 2024","thumbnail":"67165e88e4b08465348654d2","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67165df9e4b08465348654a6","name":"EESSI CI/CD services for ESPResSo and pyMBE","description":"(Alan O`Cais, University of Barcelona)","created":"Mon Oct 21 13:58:17 UTC 2024","thumbnail":"67165f85e4b0846534865519","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67165e4be4b08465348654be","name":"Questions and answers","description":"","created":"Mon Oct 21 13:59:39 UTC 2024","thumbnail":"67166042e4b0846534865558","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166082e4b0846534865587","name":"Digital twin for ultrasound through OBMD plugin for LAMMPS","description":"(Tilen PotiskNational Institute of Chemistry) ","created":"Mon Oct 21 14:09:06 UTC 2024","thumbnail":"671661afe4b08465348655bf","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"6716609de4b0846534865590","name":"Performance Portability and Scalability of Codes: Kokkos and ALL","description":"(Rodrigo Bartolomeu, Jülich Supercomputing Centre)","created":"Mon Oct 21 14:09:33 UTC 2024","thumbnail":"67166408e4b0846534865638","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166270e4b0846534865600","name":"Usage of waLBerla for simulation of turbulent flows","description":"(Matteo Zanfrognini, LEONARDO)","created":"Mon Oct 21 14:17:20 UTC 2024","thumbnail":"67166657e4b08465348656d7","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166502e4b0846534865697","name":"Supporting waLBerla applications in EESSI","description":"(Alan O`Cais, University of Barcelona)","created":"Mon Oct 21 14:28:18 UTC 2024","thumbnail":"6716671ae4b0846534865743","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"6716664de4b08465348656cb","name":"Mesoscopic simulations of full supercapacitors using pystencils in EESSI","description":"(Céline Merlet, University of Toulouse)","created":"Mon Oct 21 14:33:49 UTC 2024","thumbnail":null,"authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166647e4b08465348656c3","name":"Final questions and answers","description":"","created":"Mon Oct 21 14:33:43 UTC 2024","thumbnail":null,"authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"}][endorder]

Introduction

MultiXscale is a EuroHPC JU Centre of Excellence in multiscale modelling. It is a collaborative 4-year project between the CECAM network and EESSI that will allow domain scientists to take advantage of the computational resources that will be offered by EuroHPC.

Tutorials