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Area of Science:

  • Astrochemistry
  • Surface Science
  • Computational Physics

Background:

  • Molecular oxygen (O2) formation on interstellar amorphous ice is crucial for astrochemistry.
  • Previous experiments suggested quantum tunneling of oxygen atoms at low temperatures (6-25 K) facilitates diffusion.
  • Understanding oxygen diffusion mechanisms on ice is key to modeling interstellar chemical processes.

Purpose of the Study:

  • To investigate the necessity of quantum tunneling for oxygen atom mobility on amorphous ice.
  • To compare quantum and classical simulation results for oxygen diffusion.
  • To assess the consistency of diffusion energy ratios with existing interstellar chemistry models.

Main Methods:

  • Performed explicit molecular dynamics simulations of oxygen diffusion on a realistic amorphous ice free-energy surface.
  • Conducted simulations down to 10 K to explore low-temperature behavior.
  • Compared results from quantum and classical simulation approaches using the same energy surface.

Main Results:

  • Simulations demonstrated that oxygen mobility on amorphous ice does not require quantum tunneling, even at 10 K.
  • Oxygen atoms exhibit rapid intrasite dynamics followed by intersite transitions over approximately 10 Å.
  • The calculated ratio of diffusional to desorption energy (E_dif/E_des ≈ 0.3) falls within the range used in interstellar chemistry models.

Conclusions:

  • Quantum tunneling is not essential for adsorbed oxygen mobility on amorphous ice at astrophysically relevant low temperatures.
  • Classical diffusion mechanisms adequately explain oxygen atom movement in this environment.
  • The findings support the validity of current models of interstellar chemistry that incorporate oxygen diffusion.