OPLS Force Field for Choline Chloride-Based Deep Eutectic Solvents

• Published in: The journal of physical chemistry. B Vol. 122; no. 43; pp. 9982 - 9993
• Main Authors: Doherty, Brian, Acevedo, Orlando
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 01.11.2018
• Subjects: ambient temperature; choline; cost effectiveness; ethylene glycol; glycerol; heat; hydrogen bonding; ions; levulinic acid; liquids; malonic acid; molecular dynamics; nanotechnology; neutron diffraction; oxalic acid; reproduction; simulation models; solvents; surface tension; urea; viscosity

Deep eutectic solvents (DES) are a class of solvents frequently composed of choline chloride and a neutral hydrogen bond donor (HBD) at ratios of 1:1, 1:2, or 1:3, respectively. As cost-effective and eco-friendly solvents, DESs have gained considerable popularity in multiple fields, including materi...