High-throughput computational screening for optimal solvents in methyl 2-hydroxyisobutyrate-water separation

• Published in: Separation and purification technology Vol. 354; p. 129144
• Main Authors: Kim, Songhyun, Muthoka, Ruth M., Kim, Dongjin, Lee, Yongjin
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 19.02.2025
• Subjects: Computational screening; Liquid-liquid extraction; Methyl 2-hydroxyisobutyrate; Semiconductor manufacturing; Solvent selection; Computational screening; Liquid-liquid extraction; Semiconductor manufacturing; Methyl 2-hydroxyisobutyrate; Solvent selection
• ISSN: 1383-5866
• DOI: 10.1016/j.seppur.2024.129144

[Display omitted] •Developed a computational screening strategy to identify optimal solvents for HBM extraction from water.•Screened 4919 solvents based on interaction energies and partition coefficients using molecular dynamics simulations.•Evaluated final candidates for Environmental, Health, and Safety (EHS) impacts.•Identified seven promising solvents with high affinity for HBM and minimal water interaction.•Studied key functional groups for optimal solvent performance via sigma profile analysis analysis and the Joback method. In the semiconductor industry, the efficacy of methyl 2-hydroxyisobutyrate (HBM) as a photoresist thinner is crucial but often compromised by water contamination. Additionally, the manufacturing process tends to form an azeotrope with water, rendering traditional distillation methods inefficient for purification. This study introduces a novel computational screening approach to identify optimal solvents for the liquid-liquid extraction of HBM, offering a sustainable alternative to conventional distillation. Our three-step sequential screening protocol utilizes molecular dynamics simulations to evaluate intermolecular interaction energy, partition coefficient, and environmental, health, and safety (EHS) parameters. Initially, a comprehensive database of 4919 solvents was screened using molecular dynamics simulations to assess interaction energies and partition coefficients. Solvents that met these energy criteria were further evaluated for their EHS profiles. This process identified seven solvents that optimize extraction efficiency while adhering to stringent environmental and safety standards. Our approach not only enhances the purity and performance of HBM in semiconductor manufacturing but also presents a green, cost-effective solution for other industrial chemical processes requiring refined solvent selection.