Computational Chemical Engineering Explained: Models & Simulation

Abstract

Computational Chemical Engineering Explained: Models & Simulation serves as an open educational resource (OER) curriculum framework and foundational reference manual connecting first-principles transport phenomena, numerical methods, and modern data-driven architectures to chemical process design and control. Developed by Prep4Uni.Online, this module explores mechanistic and empirical modeling, flowsheet simulation (ASPEN Plus, HYSYS), computational fluid dynamics (CFD), molecular dynamics (MD), multiscale modeling, and AI-driven plant-wide optimization. Core Pedagogical Coverage: Systems Engineering & IDEF0 Modeling: Deconstructs computational chemical workflows via Inputs (physical models, experimental data), Controls (model assumptions, numerical convergence criteria), Mechanisms (computational platforms, numerical solvers), and Outputs (rigorous process simulation, optimization skills). Modeling Paradigms & Multiscale Hierarchy: Formulates the continuum from quantum chemistry (DFT) and molecular dynamics up through CFD mesh-based Navier-Stokes solvers and equation-oriented flowsheet simulation platforms. Process Optimization & Advanced Control: Linear/non-linear programming, genetic algorithms, Pareto multi-objective optimization, Model Predictive Control (MPC), and Real-Time Optimization (RTO). Digital Twins & AI Frontiers: Explores industrial digital twin implementations, High-Performance Computing (HPC), Physics-Informed Neural Networks (PINNs), and Deep Operator Networks (DeepONets) for real-time edge deployment and surrogate modeling. Self-Assessment & Quantitative Calculations: Comprehensive foundational concepts, scenario-based analytical evaluations, and step-by-step worked numerical calculations covering Arrhenius kinetics, CSTR reactor sizing, simulation heat duty balances, numerical integration via the Trapezoidal Rule, PFR scaling, multi-objective penalty weightings, and pipe flow Reynolds number evaluations. Interactive Companion & Curriculum Navigation: This publication accompanies the interactive digital learning module featuring dynamic batch reactor exothermic kinetic and thermal simulators, interdisciplinary curriculum pathways, and the Prep4Uni career diagnostic portal. Permanent Webpage URL: https://prep4uni.online/stem/physical-technologies/chemical-engineering/computational-chemical-engineering/