Deep Eutectic Solvents: Molecular Simulations with a First-Principles Polarizable Force Field
Kyeong‐Jun Jeong, Jesse G. McDaniel, Arun Yethiraj
Abstract
computationally intensive. We hope this study paves the way for studying complex hydrogen-bonding liquids from a first-principles approach.
Topics & Concepts
Molecular dynamicsHydrogen bondForce field (fiction)PolarizabilityCholine chlorideChemical physicsEutectic systemChemistryComputational chemistryMoleculeIonic liquidThermodynamicsCrystallographyOrganic chemistryPhysicsMicrostructureQuantum mechanicsCatalysisIonic liquids properties and applicationsThermodynamic properties of mixturesChemical and Physical Properties in Aqueous Solutions