Real-fluid Transport Property Computations Based on the Boltzmann-weighted Full-dimensional Potential Model

• DOI: 10.48550/arxiv.2404.18700
• Publication Date: 2024-04-29
• Authors: Xin Zhang; Bai Jun-feng; Bowen Liu; Tong Zhu; Hao Zhao
• Keywords: Boltzmann constant; Lattice Boltzmann methods

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