Simulation and Data-Driven Modeling of the Transport Properties of the Mie Fluid.

ABSTRACT: This work reports the computation and modeling of the self-diffusivity (D*), shear viscosity (η*), and thermal conductivity (κ*) of the Mie fluid. The transport properties were computed using equilibrium molecular dynamics simulations for the Mie fluid with repulsive exponents (λ_r) ranging from 7 to 34 and at a fixed attractive exponent (λ_a) of 6 over the whole fluid density (ρ*) range and over a wide temperature (T*) range. The computed database consists of 17,212, 14,288, and 13,099 data points for self-diffusivity, shear viscosity, and thermal conductivity, respectively. The database is successfully validated against published simulation data. The above-mentioned transport properties are correlated using artificial neural networks (ANNs). Two modeling

SUBMITTER: Chaparro G 

PROVIDER: S-EPMC10801693 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature