Dataset and supplementary materials for: Atomistic modeling of competitive As(V) and F⁻ adsorption under saline stress.

This repository contains the raw data, topology files, and molecular dynamics (MD) trajectories supporting the study on the competitive physical adsorption of arsenate (As(V)) and fluoride (F⁻) under saline stress. The study employs a high-throughput computational framework to evaluate 61 independent solid-liquid interfacial systems. Using the ClayFF and SPC/E force fields, the effects of crystallographic anisotropy and background ionic strength—varying from 0 to 50 NaCl ion pairs—are discretely quantified. The deposited data allow for the atomistic observation of how ion saturation in the Outer Helmholtz Plane neutralizes the electrostatic potential and physically displaces the target contaminants into the diffuse layer via competitive exclusion. Dataset structure: 01_Thermodynamic_Validation: Contains tabular data and graphs validating energy conservation (energy drift) during the simulations. 02_Interfacial_Density_Profiles: Graphs of the relative spatial density profiles for As(V) and F⁻, showing the compression of the electrical double layer. 03_Raw_Data_Descriptors: Master CSV file containing the quantitative descriptors extracted from the trajectories. 04_LAMMPS_and_Crystal_Structures: Includes Crystallographic Information Files (CIF) for the various facets of goethite, hematite, and magnetite, along with the LAMMPS input templates used for the minimization, heating, and production phases. 05_Simulation_Trajectories: Contains the 61 trajectory files (.dump) mapping the equilibrium spatial distribution for each evaluated mineralogical, pH, and salinity configuration.