Date of Award:

8-2024

Document Type:

Thesis

Degree Name:

Master of Science (MS)

Department:

Mechanical and Aerospace Engineering

Committee

Hailei Wang

Committee

Hailei Wang

Committee

Nicholas Roberts

Committee

Yanqing Su

Abstract

This study explores a method called freeze desalination, which uses the natural process of ice formation to remove salt from water at lower than freezing temperature of water, which is 235K (Freezing temperature of this water model is 249K), making it safe for potable water. Unlike traditional methods, freeze desalination can be more efficient and environmentally friendly, but how it rejects salt at the molecular level is not very clear to understand. Using molecular dynamics simulation, this research aims to uncover the details of this process. We focused on understanding how water molecules interact with salt ions during freezing. Our findings showed that over 90% of salt ions can be successfully removed from the water under optimal conditions, with certain temperatures and settings leading to the best results. Specifically, we found that sodium ions are removed more effectively than chloride ions. This difference is due to how sodium and chloride ions interact with the surrounding water molecules, which was measure by calculation of free energies. These insights are crucial for improving the technique and making it a viable option for purifying water in different settings. Overall, this work provides a clearer picture of how freeze desalination works at a microscopic level, offering guidance on how to optimize this process for better performance. This could have significant implications for water purification technology, potentially leading to more widespread use of freeze desalination in the future.

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