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Material Formation of Recombinant Spider Silks through Aqueous Solvation using Heat and Pressure
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Aqueous solvation from the water perspective.

Saima Ahmed1, Andrea Pasti1, Ricardo J Fernández-Terán1

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Water

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Area of Science:

  • Physical Chemistry
  • Spectroscopy
  • Materials Science

Background:

  • Understanding solvent dynamics is crucial for chemical reactions.
  • Water's solvation dynamics are complex and not fully understood.
  • Charge-transfer dyes provide a model system for studying solvent interactions.

Purpose of the Study:

  • To investigate the ultrafast solvation dynamics of water around a photoexcited charge-transfer dye.
  • To differentiate between solvent reorientation and heating effects using transient terahertz (THz) spectroscopy.
  • To compare experimental results with non-equilibrium molecular dynamics simulations.

Main Methods:

  • Transient terahertz (THz) spectroscopy was employed to probe water's response.
  • Direct excitation of water's hydroxyl vibration by an IR pulse served as a reference.
  • Non-equilibrium molecular dynamics simulations were performed for theoretical analysis.

Main Results:

  • Two distinct steps in THz absorption were observed: a ~10 ps solvation response and a 3.9 ns heating response.
  • The 10 ps step was attributed to water molecule reorientation in the solvation layer.
  • Simulations quantitatively agreed with experimental data, separating heating and orientation contributions.

Conclusions:

  • Water's solvation response around a dye is slower than bulk water relaxation.
  • The study resolves the apparent discrepancy between observed and expected water solvation times.
  • Experimental and simulation data provide a detailed picture of solvent dynamics post-photoexcitation.