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Phase I biotransformation, or functionalization, is a crucial chemical process that converts drugs and other xenobiotics into more water-soluble forms, facilitating expulsion from the body. It involves oxidative, reductive, and hydrolytic reactions that add or unveil polar functional groups on lipophilic substrates. Key players in phase I reactions are the mixed-function oxidases. Situated in liver cell microsomes, these enzymes predominantly carry out drug metabolism. They require molecular...
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Monitoring the Reductive and Oxidative Half-Reactions of a Flavin-Dependent Monooxygenase using Stopped-Flow Spectrophotometry
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Phase-field model of oxidation: Kinetics.

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A new phase-field model accurately simulates electrochemical oxidation kinetics, revealing linear growth for thin films and transitions to diffusion-controlled growth. The model also captures nonplanar interface dynamics, crucial for understanding real-world oxidation processes.

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Area of Science:

  • Electrochemistry
  • Materials Science
  • Computational Modeling

Background:

  • Oxide film growth is critical in materials science.
  • Classical models often simplify diffusion and reaction kinetics.
  • Understanding thin-film and nonplanar growth is experimentally relevant.

Purpose of the Study:

  • To develop and test a phase-field model for electrochemical oxidation kinetics.
  • To investigate oxidation behavior at the Debye length scale.
  • To explore the dynamics of nonplanar oxide interfaces.

Main Methods:

  • Utilized a phase-field model of electrochemistry.
  • Compared model results with classical Wagner diffusion-controlled growth theory.
  • Analyzed oxidation kinetics under varying interfacial mobility and film thickness.
  • Simulated nonplanar interface evolution.

Main Results:

  • The phase-field model reproduces Wagner's diffusion-controlled growth for thick films and high interfacial mobility.
  • Reaction-controlled growth exhibits linear thickness increase with an interface electrostatic overpotential.
  • A transition from reaction- to diffusion-controlled growth occurs at a characteristic thickness.
  • Nonplanar interfaces growing by anion diffusion were found to be morphologically stable.

Conclusions:

  • The phase-field model provides a unified framework for studying oxidation kinetics across different regimes.
  • It accurately captures thin-film, reaction-controlled, and diffusion-controlled growth.
  • The model's ability to simulate nonplanar interfaces offers new insights into experimental observations.