A variational approach to nucleation simulation
Related Experiment Video
Updated: Mar 13, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Pablo M Piaggi1, Omar Valsson2, Michele Parrinello2
1Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland and Facoltà di Informatica, Instituto di Scienze Computazionali, National Center for Computational Design and Discovery of Novel Materials MARVEL, Universita della Svizzera italiana (USI), Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland.
Abstract:
We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular dynamics simulations. Therefore we use a recently developed enhanced sampling method [Valsson and Parrinello, Phys. Rev. Lett.113, 090601 (2014)] based on the variational determination of a bias potential. We differ from previous applications of this method in that the bias is constructed on the basis of the physical model provided by the classical theory of nucleation. We examine the technical problems associated with this approach. Our results are very satisfactory and will pave the way for calculating the nucleation rates in many systems.
Related Concept Videos
Phase Transitions: Vaporization and Condensation
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...
The Van der Waals Equation
Equilibrium Conditions for a Particle
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
Basic Postulates of Kinetic Molecular Theory: Particle Size, Energy, and Collision

