dataset · Zenodo (CERN European Organization for Nuclear Research)
This dataset contains molecular dynamics (MD) simulation trajectories and input/outputs files for the study "Fabrication of Moringa Seed/Polyaniline Composites for Crystal Violet Adsorption with Molecular Dynamics and Real Water Validation" The simulations were performed using GROMACS 2026.1 with the CHARMM36 force field to investigate the adsorption mechanism of crystal violet (CV) onto PANI/MSP composites. Three systems are included: Only_Cellulose - Pure cellulose matrix (control) Only_PANI - Pure PANI polymer (control) PANI_Cellulose_3To1_Ratio - PANI/MSP(3:1) composite (best-performing experimental material) Each archive contains: GROMACS input files (.gro, .top, .mdp) Simulation trajectories (.xtc, .trr) Energy files (.edr, .log) Equilibration and production run files For detailed methodology and results, please refer to the associated publication.
This page summarises published work. The authoritative version sits with the publisher.
DOI: 10.5281/zenodo.22213690
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