Reverse osmosis at the nanoscale: Investigating desalination membranes using classical molecular dynamics
Date
2024
Authors
Leonard, Nathaniel A.
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Publisher
University of Victoria
Abstract
Scarcity of freshwater is an ongoing crisis for a large portion of the global population, with developing countries affected the most. Reverse osmosis (RO) water filtration technology has played a critical role in increasing the availability of drinking water due to its ability to produce drinkable water from many different wastewater sources. One class of materials of growing interest in water filtration is covalent organic frameworks (COFs). COFs are advantageous as filtration materials due to their high crystallinity, stability, and tunable porosity. Recently, classical molecular dynamics (MD) simulations have gained traction as a tool to inspect water filtration processes at the nanoscale, particularly in applying new filtration materials like COFs. This work will investigate the microporous COF HPB-COF, possessing trigonal 12 Å pores. Quantities of interest, such as water flux and salt rejection will be derived from the generated MD trajectories. We will utilize large-scale simulations to investigate the relationship between desalination performance and membrane thickness, allowing a better understanding of how membrane dynamics change going from a monolayer to a bulk membrane.
Description
Keywords
chemistry, physics, computation, water, environment, health