Reactive and electron force field molecular dynamics simulations of electric field assisted ethanol oxidation reactions
Xi Zhuo Jiang, Kai Luo
Topics & Concepts
ReaxFFElectric fieldChemistryMolecular dynamicsChemical physicsDissociation (chemistry)Computational chemistryIonic bondingForce field (fiction)Reaction dynamicsChemical reactionMoleculePhysical chemistryOrganic chemistryPhysicsIonQuantum mechanicsInteratomic potentialCombustion and Detonation ProcessesCatalytic Processes in Materials ScienceCombustion and flame dynamics