Atomic-Level Design of Ionic Liquids as Solvents for Polyolefin Dispersion: A Molecular Dynamics Study

Lian JX, Palermo MF, Centeno-Pedrazo A, Golov A, Perez-Arce J, Iliev B, Lorenz S, Schubert TJ, Distaso M, Len C, Zabala I, Doppiu S, Garcia-Suarez EJ, Carrasco J (2026)

Publication Type: Journal article

Publication year: 2026

Journal

Chemical Engineering Journal Advances Elsevier

Book Volume: 28

Article Number: 101446

DOI: 10.1016/j.ceja.2026.101446

Abstract

Polyolefins, particularly polyethylene and polypropylene, dominate plastic waste streams yet remain difficult to separate and recycle because of their chemical inertness and low solubility in most of the solvents. Therefore, developing solvent systems that enable selective polyolefin processing while minimizing trial-and-error experimentation is a key challenge for sustainable materials management. Here, we present an atomistic simulation workflow to guide the design and screening of ionic liquids (ILs) as potential media for polyolefin dispersion. The workflow combines molecular dynamics simulations with radial distribution functions, mean-squared displacement, and Voronoi analysis to quantify polymer aggregation, ion coordination, and interfacial interactions, respectively. The simulation protocol was validated against experimentally benchmarked reference systems. To identify optimal solvents for polyolefin processing, we apply this workflow to a family of phosphonium ILs with systematically varied cation alkyl chain length and sulfonate anion structure. The analysis reveals that maximizing nonpolar surface area of cations and anions suppresses polymer aggregation and promotes polyolefin dispersion. Beyond identifying promising ILs, this study establishes a computationally guided strategy to accelerate the development of alternative solvent systems for polyolefin separation and recycling, reducing experimental screening effort and supporting more sustainable plastics processing.

Involved external institutions

IoLiTec Ionic Liquids Technologies GmbH DE Germany (DE) Forschungszentrum Jülich / Research Centre Jülich (FZJ) DE Germany (DE) Chimie ParisTech / École nationale supérieure de chimie de Paris (ENSCP) FR France (FR) Sener Grupo de Ingeniería ES Spain (ES) Basque Research & Technology Alliance BRTA ES Spain (ES)

How to cite

APA:

Lian, J.X., Palermo, M.F., Centeno-Pedrazo, A., Golov, A., Perez-Arce, J., Iliev, B.,... Carrasco, J. (2026). Atomic-Level Design of Ionic Liquids as Solvents for Polyolefin Dispersion: A Molecular Dynamics Study. Chemical Engineering Journal Advances, 28. https://doi.org/10.1016/j.ceja.2026.101446

MLA:

Lian, Jian Xiang, et al. "Atomic-Level Design of Ionic Liquids as Solvents for Polyolefin Dispersion: A Molecular Dynamics Study." Chemical Engineering Journal Advances 28 (2026).

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