Related Experiment Video
Updated: May 1, 2026

Ligand-Mediated Nucleation and Growth of Palladium Metal Nanoparticles
Published on: June 25, 2018
Grand canonical steady-state simulation of nucleation
1Lehrstuhl für Thermodynamik und Energietechnik, Universität Paderborn, Warburger Str. 100, Paderborn 33098, Germany.
Abstract:
Grand canonical molecular dynamics (GCMD) is applied to the nucleation process in a metastable phase near the spinodal, where nucleation occurs almost instantaneously and is limited to a very short time interval. With a variant of Maxwell's demon, proposed by McDonald [Am. J. Phys. 31, 31 (1963)], all nuclei exceeding a specified size are removed. In such a steady-state simulation, the nucleation process is sampled over an arbitrary time span and all properties of the metastable state, including the nucleation rate, can be obtained with an increased precision. As an example, a series of GCMD simulations with McDonald's demon is carried out for homogeneous vapor to liquid nucleation of the truncated-shifted Lennard-Jones (tsLJ) fluid, covering the entire relevant temperature range. The results are in agreement with direct nonequilibrium MD simulation in the canonical ensemble. It is confirmed for supersaturated vapors of the tsLJ fluid that the classical nucleation theory underpredicts the nucleation rate by two orders of magnitude.
Related Concept Videos
Ziegler–Natta Chain-Growth Polymerization: Overview
Step-Growth Polymerization: Overview
Many natural and synthetic polymers are produced by...
Steady State Concentration
Most drugs are administered in repeated doses at fixed intervals or through continuous...
Precipitate Formation and Particle Size Control
The obtained precipitate should be either a pure substance of known composition or easily converted to one by a simple process, such as ignition or drying. In addition, the precipitate should be insoluble and easily filterable. In general, filterability...
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation
On...
Steady, Laminar Flow Between Parallel Plates

