Molecular optimization in fluid catalytic cracking process: cartesian coordinate analysis for enhancing efficiency and quality in crude oil refining

Abstract

Introduction: In crude oil refining, the Fluid Catalytic Cracking (FCC) process converts crude oil into high-quality petrochemical products. Understanding molecular interactions in FCC is crucial for optimization, efficiency, and quality purposes. This quantitative and descriptive study analyzes Cartesian coordinates of key compounds, employing computational chemistry for this purpose. Methodology: Quantitative and descriptive. Through a literature review, typical chemical compounds feeding into the FCC process were identified, including paraffins, olefins, aromatics, and naphthenes among others. These compounds were processed using computational chemistry to obtain their 3D coordinates, optimizing their molecular geometry to represent the real structure, ensuring reliable data accuracy in subsequent simulations and analysis. Analysis and Discussion of Results: Cartesian coordinates aid in understanding and identifying optimal operating conditions, enhancing the comprehension of molecular interactions in real time and facilitating the prediction of separation behaviors. These coordinates are envisaged to optimize crude oil refining processes in FCC, through modeling and visualization of atomic-level movements and collisions. Conclusions: Optimizing molecular geometry using the appropriate force field is crucial for obtaining precise Cartesian coordinates. These coordinates enable the simulation of molecular interactions at the atomic level, design of more efficient catalysts, and optimization of refining processes. Additionally, real-time monitoring with accurate molecular data could ensure consistent product quality in FCC.