Thermophy: A Chebyshev Polynomial-Based Tool for Transport Property Estimation in Multicomponent Gas Systems

The accurate computation of the thermophysical properties of gases and gas mixtures is critical for combustion analysis but remains challenging due to the precision and numerical stability required across wide temperature ranges. In this study, we present Thermophy, a computational framework based on Chebyshev polynomial fitting, developed to calculate thermal conductivity, viscosity, and binary diffusion coefficients for pure gases and multicomponent mixtures. Unlike conventional tools that rely on low-order polynomial approximations, Thermophy applies Chebyshev fitting over defined temperature intervals, enabling higher accuracy, improved numerical stability, and computational efficiency. Thermophy is validated through four case studies involving pure gases, binary mixtures, and ternary mixtures relevant to combustion applications. For pure gases and air, deviations in thermal conductivity and viscosity were found to be 1.22–4.25% and 0.11–4.71%, respectively. For ternary mixtures, viscosity deviations ranged from 0.11 to 0.24%, while binary mixtures showed deviations of 2.60% and 0.20% for viscosity and thermal conductivity, respectively. Binary diffusion coefficients exhibited an overall deviation of approximately 3.35%. The combination of flexible input handling, extensibility, and high-fidelity calculations positions Thermophy as a robust and efficient alternative for integration into combustion modeling and other gas-phase simulation frameworks, including gasification, pyrolysis, global carbon cycle analysis, environmental systems, and fire modeling.