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Separation and Identification of Conventional Microplastics from Farmland Soils
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Mechanistic insights into PVC microplastic adsorption on montmorillonite: A first-principles approach toward
Hafiz Muhammad Umer Aslam1,2,3, Achintya Bezbaruah4,5, Dmitri Kilin6
1Civil, Construction and Environmental Engineering, North Dakota State University, Fargo, ND, 58102, USA.
Environmental Science and Pollution Research International
|February 5, 2026
Summary
Montmorillonite (MMT) can effectively capture polyvinyl chloride (PVC) microplastics. Computational studies show MMT’s stable, non-covalent adsorption of vinyl chloride (VC), a PVC oligomer, reducing environmental dispersion.
Area of Science:
- Environmental Chemistry
- Materials Science
- Computational Chemistry
Background:
- Plastic pollution, particularly from persistent polymers like polyvinyl chloride (PVC), poses significant environmental and health risks.
- Degraded PVC fragments contaminate ecosystems and accumulate in living organisms, necessitating effective remediation strategies.
- Understanding the interaction between PVC oligomers and potential adsorbent materials is crucial for developing mitigation technologies.
Purpose of the Study:
- To computationally investigate the adsorption mechanism of vinyl chloride (VC), a PVC oligomer, onto montmorillonite (MMT).
- To assess the stability and nature of the interaction between VC and MMT using Density Functional Theory (DFT) and molecular dynamics (MD) simulations.
- To evaluate MMT's potential as an adsorbent for PVC microplastics in environmental matrices.
Main Methods:
- Density Functional Theory (DFT) calculations using the Vienna Ab initio Simulation Package (VASP).
- Analysis of binding energy, density of states (DOS), projected DOS (PDOS), and charge distribution (Bader charge analysis, charge density difference).
- Molecular Dynamics (MD) simulations to confirm interaction stability and noncovalent forces, assessed via Root Mean Square Deviation (RMSD) and interaction energy.
Main Results:
- A negative binding energy (-0.62 eV) indicated favorable adsorption of VC onto MMT.
- Electronic interactions were confirmed by a reduced HOMO-LUMO gap and overlap between MMT's O 2p and VC's H 1s orbitals.
- Negligible charge transfer and localized electron redistribution suggested noncovalent, polarization-driven physisorption, supported by stable MD simulations.
Conclusions:
- Montmorillonite (MMT) exhibits potential as an effective adsorbent for PVC microplastics.
- The adsorption process is characterized by stable, non-covalent interactions, primarily physisorption.
- MMT can reduce the dispersion of PVC microplastics in environmental matrices through surface retention.
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