Contact: Dr Luis Herrera Diaz
Summary: PFAS are fluorochains materials discovered in the 1970s. They were the perfect oil and water repellents, temperature resistant, and friction reduction agents. They were used in everything from coating textiles to firefighting products. In 1970, the magic of PFAS finished because of their impact on human health and the environment. The damage was done, and PFAS were everywhere, including drinking water, with millions of people showing side effects. The only two solutions to this problem are to stop using PFAS and remove them from drinking water.
Nanoporous carbons materials are at the forefront of adsorption-based technologies because of their properties such as large surface areas, pore volume, adjustable surface chemistry, stability, non-toxicity, non-corrosivity, and low cost. These properties are attractive for removing PFAS from water, Previous works showed that activated carbons such as F400, Carbsorb, and CMR400 are effective. However, its effectiveness depends on the properties of the carbon and water characteristics. Despite the efforts, some challenges are to be addressed, such as removal of short-chain PFAS, identification of carbon properties to enhance adsorption and reduction of the effect of other pollutants.
These challenges have taken researchers to use molecular simulation to understand the interaction of PFAS with carbon materials. This approach is promising because simulated results at micro and meso scales agree with experimental data. In this project, you will use molecular simulation and experimental techniques to design porous carbons by decorating their surfaces with functional groups and gain insights into the kinetics and thermodynamics of the adsorption of fluorochains.