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Context <p>Polymer nanocomposites gain functionality from nanoscale fillers, yet the magnitude of structural and transport changes imparted by an isolated graphene sheet to dilute atactic polystyrene (aPS) chains in a good solvent remains unclear. We probe how chain dimensions, conformational statistics, cohesive energy density, and diffusivity respond to graphene when the matrix is dominated by toluene, a processing-relevant solvent. The results provide quantitative guidance for the rational design of dilute polymer nanocomposites in which graphene predominantly modulates the local structure without significantly altering the global chain statistics.</p> Methods <p>All-atom molecular dynamics simulations with the COMPASS&#xa0;II force field were performed for aPS oligomers containing 30 and 50 repeat units at 298&#xa0;K. Each system (1, 3, or 5 chains) was equilibrated and sampled for 10&#xa0;ns with 2&#xa0;fs timestep in Materials Studio, both with and without a 2.46&#xa0;nm graphene sheet. Ensemble analyses covered end-to-end distances, radii of gyration, probability densities, mean-squared displacements, diffusivities, cohesive energy density, and interaction-energy traces, providing statistically converged comparisons across compositions.</p>

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Effect of graphene on the conformation and dynamics of atactic polystyrene in toluene

  • 期刊论文

  • 发表日期：

    2026年2月18日

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  • Krishna Patel,
  • Bhushan Dharmadhikari,
  • Prabir Patra,
  • Jayati Sarkar

摘要

Context

Polymer nanocomposites gain functionality from nanoscale fillers, yet the magnitude of structural and transport changes imparted by an isolated graphene sheet to dilute atactic polystyrene (aPS) chains in a good solvent remains unclear. We probe how chain dimensions, conformational statistics, cohesive energy density, and diffusivity respond to graphene when the matrix is dominated by toluene, a processing-relevant solvent. The results provide quantitative guidance for the rational design of dilute polymer nanocomposites in which graphene predominantly modulates the local structure without significantly altering the global chain statistics.

Methods

All-atom molecular dynamics simulations with the COMPASS II force field were performed for aPS oligomers containing 30 and 50 repeat units at 298 K. Each system (1, 3, or 5 chains) was equilibrated and sampled for 10 ns with 2 fs timestep in Materials Studio, both with and without a 2.46 nm graphene sheet. Ensemble analyses covered end-to-end distances, radii of gyration, probability densities, mean-squared displacements, diffusivities, cohesive energy density, and interaction-energy traces, providing statistically converged comparisons across compositions.