Related Experiment Video
Updated: Apr 27, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Modified Lennard-Jones model: virial coefficients to the 7th order
1National University of Shipbuilding, Geroyev Stalingrada avenue 9, Mykolayiv 54025, Ukraine.
Abstract:
The modified Lennard-Jones potential, which simplifies the numerical simulations and maintains the realistic behavior of its parent, is proposed to a role of the standard interaction model for both the experimental and theoretical studies. The virial coefficients of this model up to the seventh order have been calculated for the range of temperatures kT/ɛ = 0.3-70. In the computations, a technique has been used, that combines the quadrature integration and Mayer Sampling Monte Carlo method (MSMC). Unlike the original MSMC, this technique does not require the reference coefficients of another potential and can be used in a wide range of temperatures for various interaction models.
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
Thermodynamic Potentials
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation
The Van der Waals Equation
Thermodynamics: Activity Coefficient
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...
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...
Heat Capacities of an Ideal Gas III