Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions
Nabankur Dasgupta, Chen Chen, Adri C. T. van Duin
Abstract
A ReaxFF force field has been developed for metal carbonates (CaCO 3 , MgCO 3 and Na 2 CO 3 ) and is used for molecular dynamics simulations to study their behavior in aqueous solution at ambient and supercritical conditions.
Topics & Concepts
ReaxFFChemistryMolecular dynamicsAqueous solutionCarbonateInorganic chemistryMetal ions in aqueous solutionHydroniumSolvationIonChemical physicsPhysical chemistryThermodynamicsComputational chemistryOrganic chemistryInteratomic potentialPhysicsSpectroscopy and Quantum Chemical StudiesPhase Equilibria and ThermodynamicsChemical and Physical Properties in Aqueous Solutions