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A comparative study for polymer liquid mixture of poly(ethylene glycol) methyl ether methacrylate-475 with alkoxyethanol using thermoacoustical, simulations and spectroscopy tools

Author

Listed:
  • Ajaz Hussain

    (University of Allahabad)

  • Laxmi Kumari

    (Shri Ramswaroop Memorial College of Engineering and Management)

  • Shushant Shukla

    (Babu Banarsi Das Institute of Technology and Management)

  • Leena Sinha

    (University of Lucknow)

  • Onkar Prasad

    (University of Lucknow)

Abstract

To predict the intermolecular interface amid polymer liquid mixture of poly ethylene glycol methyl ether methacrylate 475 (PEGMA475) with alkoxyethanol, the density (ρ) and ultrasonic velocity (u) have been measured over entire composition range at different temperatures (293.15 K, 303.15 K, and 313.15 K). Further, UV–visible, FT-IR spectroscopy and quantum chemical (density functional theory) simulations of polymeric systems were also performed using super computer to get deep insight of the intermolecular association. These findings were compared with the molecular dynamics simulations using OCTA based J-OCTA multi-scale simulator. The outcomes of molecular dynamics simulations were found to be in agreement with experimental thermo-acoustical and spectroscopic studies, along with theoretical DFT predictions as well. Graphical abstract

Suggested Citation

  • Ajaz Hussain & Laxmi Kumari & Shushant Shukla & Leena Sinha & Onkar Prasad, 2025. "A comparative study for polymer liquid mixture of poly(ethylene glycol) methyl ether methacrylate-475 with alkoxyethanol using thermoacoustical, simulations and spectroscopy tools," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 98(8), pages 1-21, August.
    • Handle: RePEc:spr:eurphb:v:98:y:2025:i:8:d:10.1140_epjb_s10051-025-01012-2
    DOI: 10.1140/epjb/s10051-025-01012-2
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