DynamicNH3CatalystA​pp

Dynamic Haber-Bosch Catalyst Optimization Suite The Dynamic Haber-Bosch Catalyst Optimization Suite is an advanced computational tool develo

The Dynamic NH3 Catalyst Optimization Suite is a specialized MATLAB-based computational framework designed to analyze and optimize the Haber-Bosch process under non-steady-state operating conditions. Moving beyond conventional steady-state modeling, this application explores the benefits of forced periodic modulation of catalyst activity to surpass traditional thermodynamic equilibrium limitations. The technical core of the software is built upon a rigorous 1-D Plug Flow Reactor (PFR) model that integrates coupled ordinary differential equations to track the axial evolution of molar flows, temperature gradients, and catalyst surface states.

The chemical kinetics are governed by a robust Temkin-Pyzhev formulation, which accurately represents the dissociative nitrogen adsorption on iron catalysts while explicitly tracking surface coverage variables to monitor active site availability in real-time. By accounting for the exothermic nature of ammonia synthesis and its feedback on reaction equilibrium, the suite provides a high-fidelity simulation environment for studying the complex interplay between gas-phase concentrations and solid-phase surface dynamics.

A defining feature of this suite is its ability to identify kinetic resonance through a global optimization engine powered by a Genetic Algorithm (GA). Because the relationship between modulation frequency and ammonia yield is highly non-linear and prone to local maxima, the GA utilizes evolutionary strategies such as selection, crossover, and mutation to pinpoint the optimal frequency that maximizes production efficiency. This heuristic search capability ensures that the global optimum is identified even in noisy search spaces where gradient-based methods typically fail.

The application provides an interactive platform for process intensification research, allowing users to manipulate operating parameters such as pressure, inlet temperature, and modulation amplitude via a real-time control panel. With multi-tab visualization for molar flows, catalyst site occupation, and thermal profiles, the software serves as a comprehensive tool for engineers and researchers aiming to reduce the energy footprint of nitrogen fixation and advance the development of sustainable green ammonia production technologies.