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.本文所附数据集补充了题为《合成与天然水体中天然针铁矿（goethite）与人工四氧化三铁（Fe3O4）纳米颗粒（nanoparticles，简称NPs）的聚集与沉降对比研究》（稿件编号：HAZMAT-D-21-13615R1）的研究论文内容。本数据集涵盖了通过聚集与沉降实验测得的针铁矿与人工合成四氧化三铁纳米颗粒在合成水体及天然水体中的胶体稳定性参数（颗粒沉降速率R、水力学粒径Dh与ζ电位）。此外，本数据集还提供了针铁矿与四氧化三铁纳米颗粒在天然及合成水体样本中的参数模型验证数据集。同时，本数据集呈现了基于新型扩展DLVO理论（extended DLVO theory）的颗粒聚集与沉降机理阐释过程。此外，本数据集还包含合成水体中腐殖酸（humic acid，简称HA）与常见离子的吸附量数据，以及对应的X射线光电子能谱（X-ray Photoelectron Spectroscopy, XPS）、X射线衍射（X-ray Diffraction, XRD）、傅里叶变换红外光谱（Fourier Transform Infrared Spectroscopy, FTIR）、扫描电镜-能谱仪（Scanning Electron Microscope-Energy Dispersive Spectrometer, SEM-EDS）与透射电子显微镜（Transmission Electron Microscope, TEM）谱图分析数据。本数据集还通过分子动力学模拟（molecular dynamics simulation）展示了Na+、Ca2+与Cl-在两个相同晶面上吸附于针铁矿与四氧化三铁纳米颗粒的键合模式。本数据集提供了针铁矿与人工合成四氧化三铁纳米颗粒在合成及天然水体中的聚集与沉降行为参数相关信息，尤其涵盖以下核心内容：针铁矿与四氧化三铁纳米颗粒在天然及合成水体中的胶体稳定性参数预测、基于同时考虑空间位阻、重力与磁吸引力的新型扩展DLVO理论的聚集与沉降机理定量分析，以及常见离子在针铁矿与四氧化三铁纳米颗粒上的吸附键合模式。对纳米颗粒胶体稳定性、DLVO理论、分子动力学模拟、氧化铁纳米材料以及常见离子与纳米材料间界面过程感兴趣的研究人员，可从本数据集获取有价值的研究支撑数据。本数据集可应用于以下场景：(1) 基于DLVO理论定量阐释纳米颗粒的聚集与沉降机理；(2) 通过分子动力学模拟直观揭示离子在针铁矿与四氧化三铁纳米颗粒上的吸附键合模式；(3) 预测复杂水环境中纳米材料的胶体稳定性参数；(4) 辨析天然与人工纳米材料在水溶液中的胶体稳定性差异。