Molecular Dynamics Investigation of Water Freezing: Structural and Environmental Implications

Water's unique expansion upon freezing has significant implications for environmental processes, climate modeling, and material science. This study employs molecular dynamics (MD) simulations using the TIPS۳P water model to analyze structural transformations during freezing. Radial distribution functions (RDF) and mean squared displacement (MSD) are used to characterize molecular interactions and mobility at ۳۰۰ K (liquid state) and ۲۰۰ K (solid state). The findings demonstrate the transition from dynamic liquid water to a rigid ice structure, with notable shifts in molecular coordination. The study also explores the role of hydrogen bonding in environmental contexts, such as cryogenic material preservation, permafrost stability, and the behavior of ice in polar climates. The results contribute to a deeper understanding of ice formation mechanisms, supporting sustainable applications in climate science, water management, and eco-friendly material engineering.

کلیدواژه ها:

Molecular Dynamics ، Water Freezing ، Radial Distribution Function ، Mean Squared Displacement ، Hydrogen Bonding ، Environmental Sustainability