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Conocimientos mecanísticos sobre la adsorción de microplásticos de PVC en montmorillonita: un enfoque de primeros

Hafiz Muhammad Umer Aslam^1,2,3, Achintya Bezbaruah^4,5, Dmitri Kilin⁶

¹Civil, Construction and Environmental Engineering, North Dakota State University, Fargo, ND, 58102, USA.

Environmental science and pollution research international

|February 5, 2026

Resumen

La montmorillonita (MMT) puede capturar eficazmente microplásticos de cloruro de polivinilo (PVC). Estudios computacionales muestran la adsorción estable y no covalente de MMT de cloruro de vinilo (VC), un oligómero de PVC, lo que reduce la dispersión ambiental.

Área de la Ciencia:

Química Ambiental
Ciencia de Materiales
Química Computacional

Sus antecedentes:

La contaminación por plásticos, particularmente por polímeros persistentes como el cloruro de polivinilo (PVC), representa riesgos significativos para el medio ambiente y la salud.
Los fragmentos degradados de PVC contaminan los ecosistemas y se acumulan en los organismos vivos, lo que requiere estrategias de remediación efectivas.
Comprender la interacción entre los oligómeros de PVC y los materiales adsorbentes potenciales es crucial para desarrollar tecnologías de mitigación.

Objetivo del estudio:

Investigar computacionalmente el mecanismo de adsorción del cloruro de vinilo (VC), un oligómero de PVC, sobre la montmorillonita (MMT).
Evaluar la estabilidad y la naturaleza de la interacción entre VC y MMT utilizando cálculos de Teoría de Funcionales de la Densidad (DFT) y simulaciones de dinámica molecular (MD).
Evaluar el potencial de la MMT como adsorbente de microplásticos de PVC en matrices ambientales.

Principales métodos:

Cálculos de Teoría de Funcionales de la Densidad (DFT) utilizando el paquete de simulación ab initio de Viena (VASP).
Análisis de la energía de enlace, densidad de estados (DOS), DOS proyectada (PDOS) y distribución de carga (análisis de carga de Bader, diferencia de densidad de carga).
Simulaciones de dinámica molecular (MD) para confirmar la estabilidad de la interacción y las fuerzas no covalentes, evaluadas mediante la desviación cuadrática media (RMSD) y la energía de interacción.

Principales resultados:

Una energía de enlace negativa (-0.62 eV) indicó una adsorción favorable de VC sobre MMT.
Las interacciones electrónicas se confirmaron por una reducción del hueco HOMO-LUMO y la superposición entre los orbitales O 2p de MMT y H 1s de VC.
La transferencia de carga insignificante y la redistribución localizada de electrones sugirieron fisicoadsorción no covalente impulsada por polarización, respaldada por simulaciones estables de MD.

Conclusiones:

La montmorillonita (MMT) muestra potencial como adsorbente eficaz de microplásticos de PVC.
El proceso de adsorción se caracteriza por interacciones estables y no covalentes, principalmente fisicoadsorción.
La MMT puede reducir la dispersión de microplásticos de PVC en matrices ambientales a través de la retención superficial.

Palabras clave:

DFT MD MMT PDOS Contaminación por plásticos RMSD Cloruro de vinilo

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