Related Experiment Video
Updated: Jun 26, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Variational umbrella seeding for calculating nucleation barriers
Willem Gispen1, Jorge R Espinosa2, Eduardo Sanz2
1Soft Condensed Matter & Biophysics, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 1, 3584 CC Utrecht, The Netherlands.
Abstract:
In this work, we introduce variational umbrella seeding, a novel technique for computing nucleation barriers. This new method, a refinement of the original seeding approach, is far less sensitive to the choice of order parameter for measuring the size of a nucleus. Consequently, it surpasses seeding in accuracy and umbrella sampling in computational speed. We test the method extensively and demonstrate excellent accuracy for crystal nucleation of nearly hard spheres and two distinct models of water: mW and TIP4P/ICE. This method can easily be extended to calculate nucleation barriers for homogeneous melting, condensation, and cavitation.
More Related Videos
08:29Averaging of Viral Envelope Glycoprotein Spikes from Electron Cryotomography Reconstructions using Jsubtomo
Published on: October 21, 2014
11:51Visually Based Characterization of the Incipient Particle Motion in Regular Substrates: From Laminar to Turbulent Conditions
Published on: February 22, 2018
Related Concept Videos
Van der Waals Equation
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
Propagation of Uncertainty from Random Error
Magnetostatic Boundary Conditions
Maxwell-Boltzmann Distribution: Problem Solving
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
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...
Van der Waals Interactions