Effect of molecular dynamics water models on flux, diffusivity, and ion dynamics for polyamide membrane simulations
Suwei Liu, Sinan Keten, Richard M. Lueptow
Topics & Concepts
Water modelThermal diffusivityMembraneMolecular dynamicsChemistryDissipative particle dynamicsFlux (metallurgy)Arrhenius equationThermodynamicsChemical physicsComputational chemistryPhysical chemistryPolymerActivation energyPhysicsOrganic chemistryBiochemistryMembrane Separation TechnologiesNanopore and Nanochannel Transport StudiesMembrane-based Ion Separation Techniques