Molecular dynamics simulation of the pressure–volume–temperature data of xenon for a nuclear fuel

Abstract The exact equation of state for the fission gas is necessary for the accurate prediction of the fission gas behavior in a nuclear fuel. However, certain kinds of extrapolating data are used to construct and verify the equations of state for the fission gas because experimental data are very limited at high temperatures and pressures that are encountered in the nuclear fuel. To fill the lack of experimental data for the fission gas, the behavior of Xe gas atoms was investigated by molecular dynamics simulation assuming an exponential-six potential. The molecular dynamics simulation produced reasonable pressure–volume–temperature data for Xe and the simulation results were compared with existing equations of state for Xe.