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Prediction of Structural Properties of Solvents for Water Desalination from Molecular Dynamics Simulations

Prediction of Structural Properties of Solvents for Water Desalination from Molecular Dynamics Simulations

Name:
Prashanth Chandran

Department:
Chemical Engineering

Abstract:
Conventional desalination technologies include energy-intensive distillation or pressure driven membrane processes. Recently, solvent extraction has emerged as a viable low-temperature and low-energy alternative which utilizes a solvent capable of extracting water and, at the same time, rejecting salt. The dissolved water is then seperated either by heating or cooling the solution such that two phases are formed; the solvent, termed directional solvent, is recycled. The production of fresh water by this method is known as directional sovlent extraction (DSE). Thus far, the proof-of-concept has been demonstrated with 1-decanoic acid for which the extraction efficiency is only 0.5% suggesting that improvements are needed. In this project, our goal is to in silico screen a large number of molecular structures that can dissolve substantially higher amounts of water than 1-decanonic acid. As the first step, the computational screening will focus on molecules containing in which the hydrophobic group is represented by alkyl moeities (linear and branched) while the carboxylic acid group serves as the hydrophilic functional group. Molecules characterized by such a dual functionality have a potential to dissolve large amount of water yet are sparingly soluble in the water phase. In this poster presentation, we report the results obtained from atomistic molecular dynamics simulations conducted on several carboxylic acids bearing different alkyl chain lengths. Additionally, we also provide insight into the role of hydrogen bonding interactions between water and carboxylic acids that ultimately govern the solubility of water in these solvents.