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Molecular dynamics simulation of the effects of intermolecular interactions on the diffusion mechanism of 1,2,3-benzotriazole in low density polyethylene

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Abstract

It is of great significance to understand the diffusion rate of the volatile corrosion inhibitor (VCI) in the VCI films for corrosion inhibition. The diffusion behavior of 1,2,3-Benzotriazole (BTA) in pure low density polyethylene (LDPE) and VCIs/LDPE blends was investigated using molecular dynamics (MD) simulation at 310, 328 and 353 K temperatures. The temperature dependence and diffusion property of BTA in LDPE were revealed. Subsequently, the accuracy of the MD simulations was confirmed by comparing the diffusion coefficients obtained from the MD simulations with those obtained from the experiments. The fractional free volume, interaction energy between BTA and VCIs/LDPE, activation energy of BTA and the self-diffusion behavior of LDPE on the diffusion of BTA were explored, which illustrated the microscopic diffusion mechanism of BTA in LDPE. Results showed that the diffusion coefficients of BTA increased with increasing temperature, increasing free volume and the more flexible chain of LDPE, while the increase in the interaction energy between BTA and VCIs/LDPE slowed down the diffusion of BTA. It can be concluded that the increase in the interaction energy between BTA and the system, the activation energy of BTA and the formation of H-bonds due to the addition of other VCIs led to the decrease in the diffusion coefficients of BTA. The strong molecular interactions between BTA and VCIs were the main reason for the decrease in the BTA diffusion coefficients. Adjusting the formulation of the VCI films can provide new ideas for regulating the BTA diffusion rate, which is beneficial for extending the corrosion inhibition time of BTA.

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Data availability

The datasets used or analyzed during the current study are available from the corresponding author on reasonable request.

Abbreviations

LDPE:

Low density polyethylene

BTA:

Benzotriazole

VCI:

Volatile corrosion inhibitor

MD:

Molecular dynamics

MSD:

Mean square displacement

RDF:

Radial distribution function

vdW:

Van der Waals

AR:

Analytical reagent

LP:

Laboratory pure

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Acknowledgements

This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.

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Authors and Affiliations

  1. Department of Packaging Engineering, Jiangnan University, No. 1800 Lihu Avenue, Wuxi, Jiangsu, 214122, China

    Xueyu Cheng, Huan Ye, Chenghao Guo, Liao Pan & Lixin Lu

  2. Jiangsu Key Laboratory of Advanced Food Manufacturing Equipment and Technology, Wuxi, 214122, China

    Liao Pan & Lixin Lu

Authors
  1. Xueyu Cheng
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  4. Liao Pan
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Contributions

Xueyu Cheng: Methodology, Experiment performance, Validation, Data curation, Writing. Huan Ye: Experiment performance, Establishment of determination method. Chenghao Guo: Conceptualization, Experimental assistance. Liao Pan: Software assistance, Supervision. Lixin Lu: Conceptualization, Methodology, Supervision, Resources.

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Correspondence to Lixin Lu.

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Highlights

• The microscopic diffusion mechanism of BTA in LDPE was computationally fulfilled

• The temperature dependence of BTA diffusion in LDPE was revealed;

• The influencing factors of BTA diffusion in LDPE were demonstrated;

• The interaction between BTA and VCIs was decisive in reducing the diffusion of BTA in LDPE.

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Cheng, X., Ye, H., Guo, C. et al. Molecular dynamics simulation of the effects of intermolecular interactions on the diffusion mechanism of 1,2,3-benzotriazole in low density polyethylene. J Polym Res 31, 109 (2024). https://doi.org/10.1007/s10965-024-03961-1

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