Atomistic simulations of thermal effects on space materials for lunar settlement

The pursuit of sustainable lunar habitats marks a transformative milestone in space exploration, with NASA's Artemis campaign propelling us into a new era dedicated to advancing scientific discovery and supporting extended astronaut missions on the Moon. The lunar surface poses extreme environmental challenges, including temperature fluctuations from 100 K to 400 K and continual exposure to high-energy particles. Developing materials resilient enough to withstand these conditions is crucial for both immediate exploration and longer-term lunar settlement. This study uses molecular dynamics (MD) simulations to evaluate the thermal stability and structural resilience of candidate materials under conditions that mimic lunar thermal cycling. Specifically, it examines the performance of silica (SiO$_2$)-a major component of lunar regolith and a key material for glassmaking-and polyethylene, a polymer of interest for lunar construction applications. Simulations, conducted using the Meso-Bio-Nano (MBN) Explorer software, focused on temperature variations from 100 K to 400 K, isolating thermal effects to assess structural integrity without the irradiation influences. We find that crystalline SiO$_2$ exhibits remarkable thermal stability, attributed to its high melting point and ordered atomic structure, while amorphous SiO$_2$, modelled as glass, shows substantial resilience under extreme temperature shifts. Polyethylene, modelled via CHARMM-GUI and subjected to thermal cycling in MBN Explorer, also maintains structural integrity, highlighting its potential in polymer-based lunar applications. These insights into material performance under lunar-like conditions lay the groundwork for further experimental validation and refinement. Future research will expand on this work by integrating Irradiation Driven Molecular Dynamics (IDMD) into simulations, incorporating experimental data to match engineering requirements, and exploring additional candidate materials for lunar infrastructure-contributing vital knowledge to lunar materials science and supporting the next phase of lunar exploration and settlement.