Selective Extraction of n‐Butanol From Aqueous Media: A Comparative Molecular Dynamics Study of Organic Solvents

N ‐butanol is a renewable and high‐octane biofuel that demands efficient separation from aqueous solution during its synthesis. Liquid–liquid extraction is a promising method for isolating n‐butanol from aqueous solutions, even at extremely low concentrations. In this study, we perform molecular dynamics simulations using five organic solvents, namely, benzyl benzoate, oleyl alcohol, 2‐ethyl‐1‐hexanol, 4‐n‐butylphenol, and n‐decanol, to investigate their extraction efficiency towards n‐butanol from water. Our results demonstrate oleyl alcohol as the most effective solvent that captures the highest 98.42% n‐butanol, among all five extractants used with varying concentrations between 50 to 300 mL/l. Oleyl alcohol shows the highest capture due to its long chain, but a slight bent structure in aqueous media that has been verified through its non‐trans dihedral angle distribution near either side of the double bond. The hydrogen bond calculation between butanol–extractant, extractant–water, and butanol–water depicts the dominant nature of extractant–water interactions for determining the overall capture for most solvents, including oleyl alcohol. It has been observed that multiple factors, such as the shape and size of the extractants, hydrogen bonding between extractant, butanol, and water, concentrations of n‐butanol and extractants, as well as the temperature, decide the ultimate fate of the capture.