- Jun 29 2023
- 1:30 pm - 2:30 pm
Otello M. Roscioni, Goldbeck Consulting Limited, Cambridge, United Kingdom
From multiscale simulations to materials discovery
Otello graduated in chemistry at the University of Rome La Sapienza (Italy) in 2003, followed by an internship at the European Synchrotron Radiation Facility in Grenoble (France). He earned his PhD at the University of Southampton (United Kingdom), developing computer models for supported catalysts. He then worked as a post-doc at the university of Bologna (Italy), using classical and coarse-grained molecular dynamics simulations to study advanced functional materials (eg liquid crystals, polymers, and organic semiconductors). Along with Dr. Matteo Ricci, he developed software for mesoscopic simulations, implemented as a module of the open-source code LAMMPS. In 2020 he founded a company to maintain the open-source software he developed, and in 2022 he joined Goldbeck Consulting (Cambridge, UK), working as a product manager on projects dealing with ontology, computational workflows, and materials modelling.
Computer simulations of functional materials, performed at the end of the 70s with simple rodlike particles, paved the way for understanding materials’ properties as emergent from intermolecular interactions and molecular structure. In my postdoc years, I developed a coarsegrained (CG) model designed to reproduce the excluded volume of molecules with a level of detail comparable to that of atomic force fields. Thus, it enables the reverse-mapping of CG beads to atomic resolution without losing structural information, thus maintaining a consistent morphology between the CG and atomic representations. I will present mesoscale simulations of advanced functional materials coupling CG, atomic, and electronic levels of description that enable the study of materials at different lengths and time scales. The CG model’s general characteristics, advantages and trade-offs will be discussed, along with a selection of case studies. Despite the many proven successful cases of applying materials modelling in industrial research, materials modelling is still confined mainly to experts in the field. The road to making materials modelling and simulations a transformative tool to accelerate materials discovery involves managing multi-step procedures, heterogeneous data structures, and linking dissimilar simulation software. A viable strategy to overcome these barriers is being developed in several EU projects under the European Molecular Modelling Council (EMMC) umbrella. The overview of an open simulation platform and its components will be presented, including a workflow designer and builder, a curated database, an integration component for third-party software, and a workflow manager.
The authors acknowledge the OpenModel project for funding this work through the European Union’s Horizon 2020 research and innovation programme under grant agreement No 953167.