Abstract

Due to heavy metal contamination, over 2 billion people around the world lack access to safe drinking water. Heavy metals accumulate in the human body when ingested, causing severe health issues. Current solutions for filtering heavy metals out of water are expensive, unsustainable, and ineffective; however, the use of natural materials has been shown to effectively remove heavy metals through the process of adsorption. It is hypothesized that a material known as hydrochar can attract heavy metal molecules found in water, which can be studied through molecular simulations. Carboxylic benzoate, a subgroup in hydrochar’s structure, along with heavy metals copper and lead are modeled. The energy of the reaction, also known as adsorption energy, that occurs when carboxylic benzoate binds to heavy metals is calculated to determine adsorption favorability. Furthermore, different substituents are modeled to effectively represent hydrochar’s complexity. The results showed that overall, adsorption energies are negative, indicating an exothermic reaction, and a more sustainable solution. Moreover, hydrochar interacted differently with certain metals, proving its potential as a targeted metal remover. It was found that electron-donating substituents caused lower adsorption energies, determining the effects of carboxylic benzoate’s environment on heavy metal removal. Carboxylic benzoate analysis showed that hydrochar is an efficient solution for heavy metal removal. Future work could focus on identifying which metals are favorable for adsorption and if modified hydrochar can target specific metals. Additionally, further understanding of the impact of different subgroups on adsorption energy could be beneficial in determining hydrochar’s potential for heavy metal removal.