A Systematic Modeling Framework for Dynamic Simulation of Fixed-Bed Reactors

Abstract

We present a modular and thermodynamically consistent modeling framework for simulating steady-state and transient behavior in fixed-bed reactors. Accurate simulation of dynamic reactor behavior is essential for enabling flexible operation in Power-to-X (P2X) applications, such as Power-to-Ammonia and Power-to-Methanol, where fluctuating renewable energy inputs demand robust and responsive process control. The proposed models integrate non-ideal thermodynamics through cubic equations of state and account for both advective and dispersive transport phenomena. We derive consistent mass and energy balances using internal energy as the energy state variable, and obtain temperature and pressure from thermodynamic constraints. Our simulation methodology provides the necessary model functions for steady-state and dynamic simulations, as well as parametric sensitivity analysis. It is applied to two fundamental fixed-bed reactor units, the fixed-bed reactor (FBR) and the direct-cooled reactor (DCR). In the context of ammonia synthesis, we simulate representative reactor variants, the adiabatic fixed-bed reactor (AFBR) and the isothermal direct-cooled reactor (IDCR). Simulations assess the impact of real and ideal thermodynamic models, transport assumptions, and steady-state approximations. Results show that real-fluid effects at elevated pressures significantly influence steady-state outlet temperatures and conversions for the IDCR, while common literature model assumptions generally provide accurate dynamic predictions. Altogether, the framework supports systematic reactor model development and analysis under variable operating conditions and model assumptions relevant to Power-to-X applications.