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Optimization algorithm for rate equations with an application to epitaxial graphene.

J Posthuma de Boer1, I J Ford, L Kantorovich

  • 1The Blackett Laboratory, Imperial College London, London SW7 2AZ, United Kingdom.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|April 25, 2014
PubMed
Summary
This summary is machine-generated.

This study introduces an algorithm to optimize rate theory coefficients using experimental data. The method refines graphene nucleation and growth models, revealing a temperature-dependent mechanism distinct from conventional nucleation theory.

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Computational Chemistry

Background:

  • Accurate rate theories are crucial for understanding chemical processes.
  • Existing nucleation theories may not fully capture complex phenomena like graphene growth.
  • Experimental data fitting is essential for validating and refining theoretical models.

Purpose of the Study:

  • To develop and present an algorithm for optimizing rate coefficients in rate theories.
  • To apply the algorithm to refine a rate theory for graphene nucleation and growth.
  • To investigate the temperature dependence of graphene island density and its implications for nucleation mechanisms.

Main Methods:

  • An iterative algorithm that searches parameter space to minimize error against experimental data.
  • Optimization of rate coefficients for nucleation and growth processes.
  • Application to graphene formation on Ruthenium (Ru(0001)) and Iridium (Ir(111)) surfaces.

Main Results:

  • The algorithm successfully optimizes rate coefficients by fitting to experimental data.
  • A corrected rate theory for graphene nucleation and growth was developed.
  • Observed exponential decrease in graphene island density with increasing temperature, contrasting with conventional theory's power law prediction.

Conclusions:

  • The developed algorithm provides a robust method for refining rate theories.
  • A distinct nucleation mechanism is operative for graphene island formation at elevated temperatures.
  • The findings necessitate revisions to conventional nucleation theories for specific systems like graphene growth.