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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Polymer Science

Background:

  • Photonastic materials deform via light energy conversion.
  • Light-responsive polymers with photochromic molecules are of significant interest.
  • Modeling photomechanical behavior requires understanding molecule-matrix interactions.

Purpose of the Study:

  • To develop a computational strategy for modeling photomechanical behavior in light-responsive polymers.
  • To investigate the impact of the polymer matrix on photochromic properties.
  • To study the effect of photochromic reactions on the polymer environment.

Main Methods:

  • Utilized molecular dynamics (MD) simulations.
  • Employed time-dependent density functional theory (DFT) calculations.
  • Adapted a controlled-like polymerization algorithm for realistic photochrome arrangement.

Main Results:

  • Polymer chains rigidify dithienylethene (DTE) molecules, hindering isomer interconversion and potentially altering quantum yield.
  • UV-Vis absorption of DTE open-form isomers is more affected by polymer embedding than closed-form.
  • DTE cycloreversion induces anisotropic pressure increases and collective polymer matrix displacement.
  • Coupled photomechanical processes occur on a sub-picosecond timescale.

Conclusions:

  • The polymer matrix significantly influences photochromic molecule behavior.
  • Photoreactions induce mechanical responses in the polymer matrix.
  • Photoreaction and polymer relaxation are coupled and cannot be decoupled in photonastic motions.