Molecular Dynamics Investigation of the Mechanism of Poly(vinyl chloride) Plasticization by Dicarboxylic Acid Esters

Gennady I. Makarov; Irina N. Vikhareva; Oleg I. Bol’shakov

doi:10.1007/s10118-026-3736-0

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Molecular Dynamics Investigation of the Mechanism of Poly(vinyl chloride) Plasticization by Dicarboxylic Acid Esters

RESEARCH ARTICLE | Updated：2026-07-25

- Molecular Dynamics Investigation of the Mechanism of Poly(vinyl chloride) Plasticization by Dicarboxylic Acid Esters
- Molecular Dynamics Investigation of the Mechanism of Poly(vinyl chloride) Plasticization by Dicarboxylic Acid Esters
- Chinese Journal of Polymer Science 2026年44卷页码：1-13
- Affiliations：
  
  a.South Ural State University, 76, Lenin prospekt, Chelyabinsk 454080, Russia
  b.Nanotechnology Education and Research Center, South Ural State University, 76, Lenin prospekt, Chelyabinsk 454080, Russia
  c.Laboratory of Cell Hemostasis, National Medical Research Centre of Cardiology named after Academician E.I. Chazov of the Ministry of Health of the Russian Federation, 15A, Akademika Chazova st., Moscow 121552, Russia
- Author bio：
  
  makarovgi@susu.ru
- Funds：
  
  This research was financially supported by the Ministry of Science and Higher Education of the Russian Federation (No. FENU 2024–0005).;The authors declare no interest conflict.Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-026-3736-0.The data that support the findings of this study are available from the corresponding author upon reasonable request. Correspondence and requests for materials should be addressed to G.I.M. (email:makarovgi@susu.ru).
- DOI：10.1007/s10118-026-3736-0
  中图分类号：
- 收稿：2026-03-17，
  
  录用：2026-05-05，
  
  网络首发：2026-07-24，
  
  纸质出版：2026-06
- Accepted：
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Makarov, G. I.; Vikhareva, I. N.; Bol’shakov, O. I. Molecular dynamics investigation of the mechanism of poly(vinyl chloride) plasticization by dicarboxylic acid esters. Chinese J. Polym. Sci. https://doi.org/10.1007/s10118-026-3736-0

Gennady I. Makarov, Irina N. Vikhareva, Oleg I. Bol’shakov. Molecular Dynamics Investigation of the Mechanism of Poly(vinyl chloride) Plasticization by Dicarboxylic Acid Esters[J/OL]. Chinese Journal of Polymer Science, 2026, 441-13.
Makarov, G. I.; Vikhareva, I. N.; Bol’shakov, O. I. Molecular dynamics investigation of the mechanism of poly(vinyl chloride) plasticization by dicarboxylic acid esters. Chinese J. Polym. Sci. https://doi.org/10.1007/s10118-026-3736-0 DOI：

Gennady I. Makarov, Irina N. Vikhareva, Oleg I. Bol’shakov. Molecular Dynamics Investigation of the Mechanism of Poly(vinyl chloride) Plasticization by Dicarboxylic Acid Esters[J/OL]. Chinese Journal of Polymer Science, 2026, 441-13. DOI： 10.1007/s10118-026-3736-0.

摘要

Abstract

Polymer compositions based on plasticized poly(vinyl chloride) (PVC) are extremely widely used in engineering and everyday life. Diester plasticizers based on aliphatic dicarboxylic acids are currently considered as new

environmentally friendly

and less toxic plasticizers for poly(vinyl chloride). In the present work

the structural organization of polymer compositions based on poly(vinyl chloride) plasticized with dicarboxylic acid diesters—dibutoxyethyl glutarate

dibutoxyethyl adipate

octyl butoxyethyl adipate

dibutoxyethyl azelate

and dibutoxyethyl sebacate—was studied using molecular dynamics modeling methods. The methodology of fragment condensation was used to obtain three-dimensional models of the dense polymer phase. It is shown that the intensity of intermolecular interactions between PVC chains and plasticizer molecules

as well as the degree of uniformity of the plasticizer’s spatial distribution

directly affect the characteristics of the temperature dependence of the mechanical loss tangent. Thereby

the heterogeneity of the plasticizer distribution at the nanoscale level

determined by its tendency to associate

significantly affects the width of the glass transition. The data suggest a possible transition from a plasticization mechanism characteristic of short-chain diesters (associated with a higher number of directional Cl···O contacts) to a mechanism of bulk dispersion spacing of PVC chains for long-chain esters. This interpretation is consistent with the observed differences in thermal stability and low-temperature flexibility. These conclusions are based on a limited set of five plasticizers and a specific MD/fragment-condensation framework; therefore

they should be considered as preliminary and model-dependent.

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