Accurately simulating electrical double layers structure and formation using all-atom scaled-charge force fields
Haoyu He, Jianguo Zhou, Lei Yang, Chenglin Liang, Shuaikai Xu, Ming Chen, Tangming Mo
Abstract
This study revealed that the all-atom scaled-charge force field could more accurately simulate charge storage and charging dynamics of the electric double layers compared to other force fields.
Topics & Concepts
Molecular dynamicsCapacitive sensingMaterials scienceCapacitive deionizationElectric fieldCharge (physics)Atom (system on chip)Chemical physicsSupercapacitorDouble layeredNanotechnologyPhysicsChemistryCapacitanceElectrical engineeringElectrochemistryComputer scienceElectrodeComposite materialEngineeringComputational chemistryPhysical chemistryEmbedded systemQuantum mechanicsMembrane-based Ion Separation TechniquesElectrostatics and Colloid InteractionsSupercapacitor Materials and Fabrication