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Microcrystallography of Protein Crystals and In Cellulo Diffraction
Published on: July 21, 2017
Continuum mesoscopic framework for multiple interacting species and processes on multiple site types and/or
Abhijit Chatterjee1, Dionisios G Vlachos
1Center for Catalytic Science and Technology (CCST) and Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716, USA.
The Journal of Chemical Physics
|July 28, 2007
Summary
General continuum mesoscopic equations were rigorously derived using nonequilibrium statistical mechanics. These models accurately describe complex surface processes and diffusion, aligning with simulations.
Area of Science:
- Surface Science
- Statistical Mechanics
- Chemical Engineering
Background:
- Continuum mesoscopic equations bridge microscopic and macroscopic physics.
- Existing models are limited to simple lattice structures.
- Complex surface phenomena require more sophisticated theoretical frameworks.
Purpose of the Study:
- Derive general deterministic continuum mesoscopic equations.
- Incorporate multiple interacting surface species and processes.
- Model adsorption, desorption, reaction, and surface diffusion on diverse surfaces.
Main Methods:
- Rigorous derivation using nonequilibrium statistical mechanics.
- Development of mesoscopic equations accounting for microscopic interactions.
- Application to single and binary component diffusion on various lattice types.
Main Results:
- Mesoscopic equations are determined by microscopic physics (e.g., interaction potential).
- Models developed for diffusion on single-type and two-type site lattices.
- Demonstrated agreement between derived equations and lattice kinetic Monte Carlo simulations.
Conclusions:
- The derived framework provides a rigorous approach to mesoscopic modeling of surface phenomena.
- This method extends beyond simple lattice models to complex systems.
- The results offer a foundation for understanding and predicting surface transport and reactions.
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