Datasets of aggregation and sedimentation behaviors of natural goethite and engineered Fe3O4 nanoparticles

The data included in this article supplement the research article titled “A comparative study on aggregation and sedimentation of natural goethite and artificial Fe3O4 nanoparticles (NPs) in synthetic and natural waters (manuscript ID: HAZMAT-D-21-13615R1)”. This data article included colloidal stability parameters (particle settling rate R, Dh and ζ potential) of goethite and artificial Fe3O4 NPs in synthetic and natural waters, which obtained by aggregation and sedimentation experiments. Besides, the model validation datasets of the parameters of goethite and Fe3O4 NPs for natural and synthetic water samples was presented. The process of mechanism explanations for aggregation and sedimentation of the particles based on a novel extended DLVO theory was presented. The adsorption amounts data of humic acid (HA) and common ions in synthetic waters and corresponding data from XPS, XRD, FTIR, SEM-EDS and TEM spectrum analysis were also given. Bonding modes for adsorption of Na+, Ca2+ and Cl- on goethite and Fe3O4 NPs for two identical planes was exhibited by molecular dynamics simulation. The dataset provided relevant information about aggregation and sedimentation behavior parameters of goethite and artificial Fe3O4 NPs in synthetic and natural waters, especially on prediction of colloidal stability parameters of goethite and Fe3O4 NPs in natural and synthetic water, quantitative analysis on aggregation and sedimentation mechanism based on a novel extended DLVO theory (considered steric, gravitational, and magnetic attraction forces concurrently) and bonding modes for adsorption of common ions on goethite and Fe3O4 NPs. Researchers interested in colloidal stability of NPs, DLVO theory, molecular dynamics simulation, iron oxides nanomaterials, and interfacial processes between common ions and nanomaterials will find this dataset valuable. The data can be used to: (1) quantitatively explain the aggregation and sedimentation mechanisms of NPs via DLVO theory, (2) visually reveal the bonding modes for adsorption of ions on goethite and Fe3O4 NPs via molecular dynamics simulation, (3) predict colloidal stability parameters of nanomaterials in complex water environment, and (4) discern the differences in colloidal stability for natural and artificial nanomaterials in aqueous solution.