Related Experiment Video
Updated: Mar 29, 2026

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Molecular Dynamics Simulation of Argon, Krypton, and Xenon Using Two-Body and Three-Body Intermolecular Potentials
Elaheh K Goharshadi1, Mohsen Abbaspour1
1Department of Chemistry, Ferdowsi University, Mashhad 91779, Iran.
Abstract:
We have performed the molecular dynamics simulation to obtain energy and pressure of argon, krypton, and xenon at different temperatures using a HFD-like potential which has been obtained with an inversion of viscosity data at zero pressure. The contribution of three-body dispersion resulting from third-order triple-dipole interactions has been computed using an accurate simple relation between two-body and three-body interactions developed by Marcelli and Sadus. Our results indicate that this simple three-body potential which was originally used in conjunction with the BFW potential is also valid when used with the HFD-like potential. This appears to support the conjecture that the relationship is independent of the two-body potential. The energy and pressure obtained are in good overall agreement with the experiment, especially for argon. A comparison of our simulated results with HMSA and ODS integral equations and a molecular simulation have been also included.
More Related Videos
06:37Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
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
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation
Noble Gases
The elements in group 18 are noble gases (helium, neon, argon, krypton, xenon, and radon). They earned the name “noble” because they were assumed to be nonreactive since they have filled valence shells. In 1962, Dr. Neil Bartlett at the University of British Columbia proved this assumption to be false.
Basic Postulates of Kinetic Molecular Theory: Particle Size, Energy, and Collision
The Kinetic Model of Gases
Intermolecular Forces
Intermolecular Forces