Related Experiment Video
Updated: May 17, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Mode expansion for the density profiles of crystal-fluid interfaces: hard spheres as a test case
1Institut für Physik, Johannes Gutenberg-Universität Mainz, Mainz, Germany. oettelm@uni-mainz.de
Abstract:
We present a technique for analyzing the full three-dimensional density profiles of planar crystal-fluid interfaces in terms of density modes. These density modes can also be related to crystallinity order parameter profiles which are used in coarse-grained, phase field type models of the statics and dynamics of crystal-fluid interfaces and are an alternative to crystallinity order parameters extracted from simulations using local crystallinity criteria. We illustrate our results for the hard sphere system using finely resolved, three-dimensional density profiles from a density functional theory of fundamental measure type.
Related Concept Videos
Crystal Density
Liquid–Solid Solutions
Intermolecular Forces in Solutions
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
Intermolecular Forces and Physical Properties
Molecular Comparison of Gases, Liquids, and Solids
Density

