Structure and interactions in reline (1:2 Choline chloride – Urea mixture) according to quantum chemical calculations and molecular dynamics simulation
М. А. Krest’yaninov, A. M. Kolker
Topics & Concepts
Molecular dynamicsChemistryMoleculevan der Waals forceRadial distribution functionAtom (system on chip)Computational chemistryForce field (fiction)Chemical physicsPhysical chemistryPhysicsOrganic chemistryQuantum mechanicsEmbedded systemComputer scienceIonic liquids properties and applicationsCrystallography and molecular interactionsThermodynamic properties of mixtures