HiPrFlame-An ab initio based real-fluid modeling approach for high-pressure combustion-I. Rationale, methodology, and application to laminar premixed flames

Abstract

High-pressure combustion is central to modern propulsion and power-generation systems, where operating pressures often exceed the critical point of working fluids, resulting in pronounced real-fluid effects that fundamentally alter thermodynamic and transport properties. High-pressure combustion is central to modern propulsion and power-generation systems, where operating pressures often exceed the critical point of working fluids, resulting in pronounced real-fluid effects that fundamentally alter thermodynamic and transport properties. Existing methods for quantifying real-fluid behaviors typically rely on empirical correlations, fitted potentials, and cubic equations of state, which lack the accuracy required for species coverage and extreme conditions encountered in combustion processes. As such, this study introduces HiPrFlame, a novel ab initio-based modeling framework for high-pressure combustion, designed to deliver unprecedented fidelity in real-fluid property prediction in high-pressure combustion modeling. HiPrFlame integrates third-order Virial EoS derived from ab initio intermolecular potentials, thereby real-fluid departure functions for real-fluid thermodynamics and Enskog theory for real-fluid transport properties, with all implemented within a versatile OpenFOAM architecture that can be used for 0-D to 3-D real-fluid modeling. To accelerate multidimensional simulations, artificial neural network surrogate models are trained on a comprehensive property database, enabling efficient real-fluid property updating. The framework is demonstrated through case studies of high-pressure hydrogen combustion, including homogeneous autoignition and one-dimensional laminar premixed flames. Results demonstrate that HiPrFlame accurately captures experimental data for both thermodynamic and transport properties, significantly outperforming traditional methods.