Relating chaos to deterministic diffusion of a molecule adsorbed on a surface

Abstract

Chaotic internal degrees of freedom of a molecule can act as noise and affect the diffusion of the molecule on a substrate. A separation of time scales between the fast internal dynamics and the slow motion of the centre of mass on the substrate makes it possible to directly link chaos to diffusion. We discuss the conditions under which this is possible, and show that in simple atomistic models with pair-wise harmonic potentials, strong chaos can arise through the geometry. Using molecular-dynamics simulations, we demonstrate that a realistic model of benzene is indeed chaotic, and that the internal chaos affects the diffusion on a graphite substrate.

References in corpus (3)

• Dynamical Ensembles in Nonequilibrium Statistical Mechanics
• Dynamical ensembles in stationary states
• Chaos or Noise - Difficulties of a Distinction

Cited by in corpus (7)

• Rotational random walk of the harmonic three body system
• Atomic scale friction of molecular adsorbates during diffusion
• Internal degrees of freedom and transport of benzene on graphite
• Geometrical origin of chaoticity in the bouncing ball billiard
• Understanding and Controlling Regime Switching in Molecular Diffusion
• Nonlinear dynamics and emergent statistical regularity in classical Lennard-Jones three-body system upon disturbance
• Emergent dynamic stress regulators via coordinated thermal fluctuations and stress in harmonic crystalline lattices