Mediaspace scheduled maintenance: Aug 25, 2026 07:00 - 12:00 AM. During this time, videos will be temporarily unavailable. Check status updates.

Lecture

Diffusion and Dynamics

In course

PHYS-403: Computer simulation of physical systems I

The two main topics covered by this course are classical molecular dynamics and the Monte Carlo method. ...

Description

This lecture covers the dynamic properties of diffusion coefficient, Einstein's relation, velocity-velocity autocorrelation, and the relation between mean square displacement and diffusion coefficient. It explains Fick's law, the diffusion equation, and the conservation of mass. The lecture also discusses the Green-Kubo formula for diffusion coefficient and the velocity-velocity autocorrelation function.

Instructor

Alfredo Pasquarello

Alfredo Pasquarello studied physics at the Scuola Normale Superiore of Pisa and at the University of Pisa, obtaining their respective degrees in 1986. He obtained a doctoral degree at the EPFL in 1991 with a thesis on Multiphoton Transitions in Solids . Then, he moved to Bell Laboratories at Murray Hill (New Jersey), where he carried out postdoctoral research on the magnetic properties of carbon fullerenes. In 1993, he joined the Institute for Numerical Research in the Physics of Materials (IRRMA), where his activity involved first-principles simulation methods. In 1998, he was awarded the EPFL Latsis Prize for his research work on disordered silica materials. Succeeding in grant programs of the Swiss National Science Foundation, he then set up his own research group at IRRMA. In July 2003, he is appointed Professor in Theoretical Condensed Matter Physics at EPFL. Currently, he leads the Chair of Atomic Scale Simulation.

Official source

Related concepts (17)

Diffusion

Diffusion is the net movement of anything (for example, atoms, ions, molecules, energy) generally from a region of higher concentration to a region of lower concentration. Diffusion is driven by a gradient in Gibbs free energy or chemical potential. It is possible to diffuse "uphill" from a region of lower concentration to a region of higher concentration, like in spinodal decomposition. Diffusion is a stochastic process due to the inherent randomness of the diffusing entity and can be used to model many real-life stochastic scenarios.

Fick's laws of diffusion

Fick's laws of diffusion describe diffusion and were first posited by Adolf Fick in 1855 on the basis of largely experimental results. They can be used to solve for the diffusion coefficient, D. Fick's first law can be used to derive his second law which in turn is identical to the diffusion equation. A diffusion process that obeys Fick's laws is called normal or Fickian diffusion; otherwise, it is called anomalous diffusion or non-Fickian diffusion.

Mass–energy equivalence

In physics, mass–energy equivalence is the relationship between mass and energy in a system's rest frame, where the two quantities differ only by a multiplicative constant and the units of measurement. The principle is described by the physicist Albert Einstein's formula: . In a reference frame where the system is moving, its relativistic energy and relativistic mass (instead of rest mass) obey the same formula. The formula defines the energy E of a particle in its rest frame as the product of mass (m) with the speed of light squared (c2).

Molecular diffusion

Molecular diffusion, often simply called diffusion, is the thermal motion of all (liquid or gas) particles at temperatures above absolute zero. The rate of this movement is a function of temperature, viscosity of the fluid and the size (mass) of the particles. Diffusion explains the net flux of molecules from a region of higher concentration to one of lower concentration. Once the concentrations are equal the molecules continue to move, but since there is no concentration gradient the process of molecular diffusion has ceased and is instead governed by the process of self-diffusion, originating from the random motion of the molecules.

Conservation of mass

In physics and chemistry, the law of conservation of mass or principle of mass conservation states that for any system closed to all transfers of matter and energy, the mass of the system must remain constant over time, as the system's mass cannot change, so the quantity can neither be added nor be removed. Therefore, the quantity of mass is conserved over time. The law implies that mass can neither be created nor destroyed, although it may be rearranged in space, or the entities associated with it may be changed in form.

Related lectures (31)

Diffusion Coefficients: Self-Diffusion and Suspended Particles

Explores diffusion coefficients for self-diffusion and suspended particles in fluids.

Diffusion and Convection Transport

Explores the microscopic description of diffusion and convection transport, emphasizing similarities between chemical diffusion and heat conduction.

Diffusion: Macroscopic View

Explores diffusion from a macroscopic perspective, emphasizing the derivation of the diffusion equation through mass conservation and fixed flux law.

Diffusion Coefficient: Einstein's Relation

Explores the diffusion coefficient and its relation to mean square displacement.

Diffusion in Fluids: Understanding Mass Transport