Swedish e-Science Academy 2024 in Lund and Phoenix-OoC project
The Swedish e-Science Academy 2024, organized by the national eSSENCE programme, was held from October 16–17, 2024, in Lund, Sweden. The event brought together researchers, developers, and scientists focused on simulation, AI, and model development across a wide range of disciplines.
Our team, including participants from Uppsala University, presented a poster and flash oral presentation highlighting computational approaches developed within the Phoenix-OoC project. The work focused on simulating large cellulose-based systems – a key material component of our sustainable organ-on-chip platform.
Given the complexity of these systems and the abundance of weak non-covalent interactions, traditional DFT modelling becomes computationally prohibitive. To address this, we introduced two complementary strategies:
- xTB (extended tight binding) modelling, which preserves electronic detail while dramatically reducing computational load.
- Machine-learned (ML) potentials, trained to reproduce xTB accuracy and capable of simulating dynamic behavior over longer timescales and temperature ranges.
These developments enhance our ability to model material performance and guide the design of optimized, paper-based microfluidic systems.
