This paper bridges Molecular Dynamics and Transition State Theory by applying a dynamical corrections formalism to surface diffusion, identifying a low-temperature bounce-back mechanism causing non-Arrhenius behavior.
Imbihl et al. establish the first detailed microscopic model for CO oxidation oscillations on Pt(100), identifying the adsorbate-induced hex to 1x1 phase transition as the driving force. The study combines linear stability analysis with numerical reaction-diffusion simulations.
A molecular dynamics investigation using EAM and many-body potentials to elucidate atomic exchange mechanisms on Iridium surfaces, verifying Field Ion Microscope observations.
This paper presents a 4-variable kinetic model coupling surface reaction dynamics with structural phase transitions to reproduce complex oscillatory behavior on Pt(110).
This study provides the first direct experimental proof that rate oscillations in catalytic CO oxidation on supported Pt are driven by a periodic oxidation and reduction of the catalyst surface. By monitoring Bragg peak intensities in situ, the authors confirm the ‘oxide model’ over competing reconstruction or carbon models.
This molecular dynamics study reveals that adatom dimers on fcc(111) surfaces exhibit simultaneous multiple jumps at intermediate temperatures, migrating with mobility comparable to single adatoms.
A speculative 2022 engineering proposal for terraforming Venus by constructing a nitrogen-filled honeycomb structure floating at 50 km altitude where temperature and pressure are Earth-like, avoiding the need to remove Venus’s massive atmosphere while using photosynthesis to convert CO2 into breathable air and structural materials.
Basilevsky and Head’s definitive synthesis reveals a planet that undergoes catastrophic global resurfacing events. We explore the “stagnant lid” model, the synchronous stratigraphy, and the divergence of Venus’s geological history from Earth’s.
Lennard-Jones’s landmark 1932 theoretical paper that applied quantum mechanical potential energy surfaces to gas-solid interactions, providing the first unified framework explaining both physisorption and chemisorption as different regions of the same energy landscape.
Watch copper atoms move across a crystal surface in this molecular dynamics simulation. This video demonstrates surface diffusion mechanisms important for understanding catalysis and crystal growth processes.
Step-by-step LAMMPS tutorial for simulating copper and platinum adatom diffusion. Learn surface dynamics simulation, trajectory analysis, and how atomic mass affects diffusion for machine learning datasets.
Visualize platinum atom diffusion on crystal surfaces in this LAMMPS molecular dynamics simulation. Understand surface mobility mechanisms crucial for catalysis and materials design.