Transport and equilibrium properties of the CO2 + n-butane mixture based on molecular simulation data dataset

This dataset contains molecular simulation data supporting a generalized simulation-based framework for predictingthermodynamic equilibrium and transport properties of pure CO2, pure n-butane, and their binary mixture. Fundamental Helmholtz energy equations of state (EOS) are constructed from extensive molecular simulation data onresidual Helmholtz energy derivatives, using ideal-gas contributions taken from reference EOS. Shear viscosity and thermal conductivity are predicted via residual entropy scaling correlations coupled with thesimulation-based Helmholtz EOS. All transport-property data needed for parameterization, including dilute-gas limits,are sampled exclusively by molecular dynamics simulation.The dataset is organized into two main parts:1) EOS data: residual Helmholtz energy derivatives (eos_co2_butane_tables.zip)2) Transport-property simulations (transport_co2_butane.zip)