  The intermolecular potential plays crucial roles in real-fluid interactions
away from the ideal-gas equilibrium, such as supercritical fluid, high-enthalpy
fluid, plasma interactions, etc. We propose a Boltzmann-weighted
Full-dimensional (BWF) potential model for real-fluid computations. It includes
diverse intermolecular interactions so as to determine the potential well,
molecular diameter, dipole moment, polarizability of species without
introducing bath gases, allowing more accurate descriptions of potential
surfaces with more potential parameters. The anisotropy and temperature
dependence of potential parameters are also considered by applying the
Boltzmann weighting on all orientations. Through the high-level
Symmetry-Adapted Perturbation Theory calculations, full-dimensional potential
energy surface datasets are obtained in 432 orientations for each species.
Subsequently, the Boltzmann-weighted Full-dimensional potential parameters are
derived by training the dataset exceeding 5*106 data, including nonpolar and
polar molecules, radicals, long-chain molecules, and ions. These BWF transport
properties calculated by the BWF potential have been compared against the
Lennard-Jones transport properties as well as experimental viscosity, mass
diffusivity, and thermal conductivity coefficients. It shows discrepancies of
viscosity coefficients within 1% and 5% for nonpolar and polar molecules,
respectively. Furthermore, this potential model is applied to study radicals,
long-chain molecules, and ions, for which the experimental data is rarely
accessed in high accuracy. It indicates significant prediction improvements of
complex interactions between various particles. The new transport properties
are also embedded to predict the laminar flame speeds and the flame extinction
limits of methane, dimethyl ether, and n-heptane at elevated pressures,
confirming its predictivity and effectiveness.
