Molecular dynamics studies of transport properties of supercritical fluids

Current rocket motors, gas turbines, and many projected advanced combustor designs operate supercritically or near supercritical conditions. While there have been efforts to use computational fluid dynamics (CFD) to predict these flows, it is extremely difficult to obtain the necessary data on the transport properties under these conditions. In this paper, the determination of transport coefficients of supercritical fluids using a molecular dynamics method and the Green-Kubo formulae is described. Preliminary results for bulk liquid argon, nitrogen, and oxygen are compared with experimental and NIST values. Results are presented for subcritical, near critical, and supercritical conditions. The computer code is written in Fortran-77 and uses the message passing interface (MPI). Most of the computer runs are made on an IBM SP2 computer. The performance of the code on the SP2 is compared to benchmark timing on various parallel architectures.