(197bq) Computational Assessment of an Amine-Based Solvent Library for High-Salinity Brine Desalination
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum
Monday, November 6, 2023 - 3:30pm to 5:00pm
The growing population has led to a rise in demand for freshwater and other natural resources. TSSE, initially proposed in the 1960s for low-salinity brine desalination, has lately been found to be an effective method for desalinating high-salinity brine. Despite some attempts to study the TSSE performance of various amine-based solvents, the molecular properties of the best candidates for this solvent-based desalination method remain unknown. Using molecular simulation data and an unsupervised learning method, the molecular characteristics of 60 different amine-based solvents are analyzed. The results showed that the solvents are grouped into four clusters based on thermodynamic properties such as density, heat of vaporization, volumetric thermal expansion coefficient, solvent-solvent binding free energy, solvation free energy, and number of h-bonded sites. Additional brine-water interfacial simulations are conducted, and it is found that among the 59 amine-based solvents, secondary amines with a six-carbon branched or linear structure had the most promising TSSE performance.