Kinetics of pollutant adsorption onto polymers: the Langevin dynamics study

K. Haydukivska; V. Blavatska; Ja. Ilnytskyi

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arXiv · 2611.00358

Kinetics of pollutant adsorption onto polymers: the Langevin dynamics study

K. Haydukivska·V. Blavatska·Ja. Ilnytskyi

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Abstract

We study adsorption kinetics of low-molecular-weight adsorbate particles on a polymer via the Langevin dynamics. The impact of the polymer molecular weight and of the strength of the polymer-particle attraction are examined. We consider mixtures of $n_p$ chains of the length $N$ with adsorbate, where $n_pN=600$ holds. Analysis includes examination of visualizations and evaluation of adsorption capacity, binding energy, average gyration radius, and asphericity of the polymer-adsorbate complexes. Both adsorption capacity and total binding energy show monotonic, logistic-like behavior; the former reaches a plateau sooner than the latter does, indicating further optimization of the maximum-capacity complex. Binding energy per particle and asphericity of complexes both demonstrate non-trivial behaviors, with distinct extrema at the intermediate stages of adsorption. The analysis reveals three stages of adsorption: (i) formation of small polymer-particle complexes, (ii) gradual merge of these into a single complex, (iii) stationary state. The stage (i) completes faster for short chains, as in this case fewer conformational rearrangements are required. The stage (ii) completes faster for long chains because of the necklace-like arrangement of small complexes along a long chain, which promotes their merge vs. diffusion-driven merge of the complexes of short chains. Our results indicate that for the rapid removal of pollutants in the high interaction regime, it is more effective to use the set of short polymer chains. On the other hand, long linear chains are optimal for adsorbing pollutants in a weak interaction regime.

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K. Haydukivska, V. Blavatska, Ja. Ilnytskyi. 2026-10-30. Kinetics of pollutant adsorption onto polymers: the Langevin dynamics study. https://arxiv.org/abs/2611.00358

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