Related Experiment Video
Updated: May 31, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Structural and dynamical properties of liquid Mg. An orbital-free molecular dynamics study
S Sengül1, D J González, L E González
1Physics Department, Trakya University, Edirne, Turkey.
Abstract:
Several static and dynamic properties of liquid magnesium near melting have been evaluated by the orbital-free ab initio molecular dynamics method. The calculated static structure shows good agreement with recent experimental data, including an asymmetric second peak in the structure factor which has been linked to the existence of an important icosahedral short-range order in the liquid. As for the dynamic structure, we obtain collective density excitations with an associated dispersion relation which closely follows recent experimental results. Accurate estimates have also been obtained for several transport coefficients.
More Related Videos
11:03An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
MO Theory and Covalent Bonding
Molecular Orbital Theory I
Molecular Orbital Theory II
The Fluid Mosaic Model
Molecular Comparison of Gases, Liquids, and Solids
Molecular and Ionic Solids
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...