Accurate Thermodynamic Properties of Rare Gas Mixtures Based on Molecular Dynamics Simulations

Molecular dynamics simulations are used to explore several thermodynamic properties of binary mixtures of helium–neon and helium–xenon, including isochoric heat capacity, isobaric heat capacity, isothermal compressibility, speed of sound, pressure, internal energy, and adiabatic compressibility. These simulations span a broad temperature range from 40 to 1000 K and a density range from 0.01 to [Formula: see text]. The two-body ab initio potential, which is derived from first-principles calculations of the interaction between two atoms or molecules without relying on any experimental data or empirical parameters, is employed to calculate all thermodynamic properties. In most cases, our results show good agreement with existing data and the NIST values. The accuracy of our simulation data confirms the reliability as a valuable resource for various technical and practical applications across extensive temperature and density ranges.