Molecular dynamic simulation and equation of state of Lennard-Jones chain fluids

Jaeeon Chang, Hwayong Kim

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9 Scopus citations


In order to study the thermodynamic properties of chain and polymeric fluids at the molecular level, we perform constant temperature molecular dynamics simulations of 'repulsive' and 'full' Lennard-Jones (LJ) chain fluids of lengths up to 16. In the simulation, the RATTLE algorithm to determine constraint forces and the Nose-Hoover thermostat to sample the canonical ensemble are used. For repulsive LJ chains, the compressibility factor of the chain fluids is predicted from first-order thermodynamic perturbation theory combined with the Week-Chandler-Andersen (TPT1-WCA) perturbation theory, and is compared to the simulation results. A good agreement between the theory and the simulation results is found particularly at liquid-like densities. For full LJ chains, two different versions of TPT1 are used to calculate the compressibility factor: one is TPT1-WCA, and the other is TPT1 with the Percus-Yevick approximation for the radial distribution function of the LJ spheres (TPT1-PY). At low and intermediate densities, TPT1-PY gives better predictions for the compressibility of the LJ chain fluids, whereas at high densities TPT1-WCA is more reliable.

Original languageEnglish
Pages (from-to)544-551
Number of pages8
JournalKorean Journal of Chemical Engineering
Issue number5
StatePublished - Sep 1998


  • Chain Fluid
  • Equation of State
  • Lennard-Jones
  • Molecular Dynamics
  • Thermodynamic Perturbation Theory


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