Unit ADVANCED INORGANIC MATERIALS FOR PRODUCTS AND PROCESSES WITH LABORATORY

LABORATORY OF MATERIALS FOR ENERGY AND CATALYSIS

Code	A004764
CFU	4
Teacher	Maria Noelia Faginas Lago
Teachers	Andrea Lombardi (Codocenza) Maria Noelia Faginas Lago Diego Sorbelli
Hours	24 ore (Codocenza) - Andrea Lombardi 24 ore - Maria Noelia Faginas Lago 5 ore - Diego Sorbelli
Learning activities	Altro
Area	Altre conoscenze utili per l'inserimento nel mondo del lavoro
Sector	NN
Type of study-unit	Obbligatorio (Required)
Language of instruction	Italian
Contents	The Materials for Energy and Catalysis Laboratory course introduces students to the theoretical and applied principles of classical molecular dynamics for the study of advanced materials used in energy and catalytic processes. The course integrates fundamentals of atomistic simulation, computational modeling, and analysis of the structural, dynamic, and thermodynamic properties of functional materials. Special emphasis is placed on the use of molecular simulation software to investigate phenomena such as diffusion, adsorption, ion transport, surface-molecule interactions, thermal stability, and catalytic behavior of materials used in batteries, fuel cells, porous materials, nanostructures, and heterogeneous catalysts. The laboratory provides practical skills in setting up classical molecular dynamics simulations, analyzing numerical results, and physically interpreting atomistic processes related to energy and catalysis.
Reference texts	D. Frenkel, B. Smit – Understanding Molecular Simulation M. P. Allen, D. J. Tildesley – Computer Simulation of Liquids J. M. Haile – Molecular Dynamics Simulation: Elementary Methods A. Leach – Molecular Modelling: Principles and Applications R. Catlow – Computational Approaches to Energy Materials
Educational objectives	Upon completion of the course, students will be able to: Understand the theoretical foundations of classical molecular dynamics. Model atomistic systems for energy and catalytic applications. Use simulation software to study materials. Analyze molecular trajectories and thermodynamic properties. Evaluate diffusion, adsorption, and transport phenomena. Interpret correlations between atomic structure and functional properties. Prepare technical and scientific reports related to computational simulations. Operate in high-performance scientific computing environments.
Prerequisites	Basic knowledge of: Physics of the matter Statistical thermodynamics Physical chemistry Materials science Basic scientific programming Linux systems and scripting
Teaching methods	The course includes: Introductory theoretical lectures Guided computational laboratories Individual and group numerical simulations Analysis of atomistic datasets Discussion of scientific articles Development of mini-computational projects The activities will be conducted in a Linux and/or HPC environment using open-source software for molecular simulation.
Other information	For information on support services for students with disabilities and/or learning disabilities, visit https://www.unipg.it/disabilita-e-dsa
Learning verification modality	The final assessment may include: Laboratory reports Evaluation of practical activities Oral presentation of an experimental project Final oral or written exam
Extended program	Module – Computational Laboratory Introduction to Simulation Software (DL_POLY) Building Atomistic Systems Preparing Input Files Running MD Simulations Visualizing Atomic Trajectories Data Post-Processing Module II – Material Properties Analysis Radial Distribution Functions Potential and Kinetic Energy Diffusion Coefficients Mean Square Displacement (MSD) Structural and Dynamic Analysis Thermal Properties and Transport
Obiettivi Agenda 2030 per lo sviluppo sostenibile	7 – Clean and accessible energy Through the study of advanced materials for energy storage, energy conversion, and hydrogen production. 9 – Industry, innovation, and infrastructure Through the application of innovative computational methodologies for the design of functional materials and sustainable technologies. 12 – Responsible consumption and production Through the optimization of catalytic processes and the reduction of the energy and environmental impact of materials. 13 – Fighting climate change Through the development of materials and processes geared toward decarbonization and the energy transition.

ADVANCED INORGANIC MATERIALS FOR PRODUCTS AND PROCESSES

Code	A004636
CFU	3
Teacher	Andrea Lombardi
Teachers	Andrea Lombardi Maria Noelia Faginas Lago (Codocenza)
Hours	11 ore - Andrea Lombardi 10 ore (Codocenza) - Maria Noelia Faginas Lago
Learning activities	Affine/integrativa
Area	Attività formative affini o integrative
Sector	CHIM/03
Type of study-unit	Obbligatorio (Required)
Language of instruction	Italian
Contents	The Advanced Inorganic Materials for Products and Processes course addresses the study of functional inorganic materials through an atomistic approach based on classical molecular dynamics and the analysis of elementary reactions that govern the processes of transformation, diffusion, and interaction in material systems. The course introduces the fundamental principles of molecular modeling applied to advanced inorganic materials, with particular attention to the microscopic mechanisms responsible for the structural, thermal, dynamic, and reactive properties of materials used in energy, catalysis, industrial processes, and advanced electronics. Particular emphasis is placed on the study of elementary reactions at surfaces and interfaces, and on atomic adsorption and diffusion phenomena. Through classical molecular dynamics simulations (delivered in the course laboratory), students will analyze the atomistic behavior of porous materials and nanoparticles. The course integrates theoretical and computational aspects related to: - interatomic potentials and force fields; - simulations of many-body systems; - dynamics of surfaces and crystalline defects; - ion transport and diffusion; - gas-surface interactions; - elementary reaction mechanisms; - correlations between atomic structure and functional properties.
Reference texts	D. Frenkel, B. Smit – Understanding Molecular Simulation M. P. Allen, D. J. Tildesley – Computer Simulation of Liquids J. M. Haile – Molecular Dynamics Simulation: Elementary Methods A. Leach – Molecular Modelling: Principles and Applications R. Catlow – Computational Approaches to Energy Materials
Educational objectives	Upon completion of the course, students will be able to: Understand the theoretical foundations of classical molecular dynamics. Model atomistic systems for energy and catalytic applications. Use simulation software to study materials. Analyze molecular trajectories and thermodynamic properties. Evaluate diffusion, adsorption, and transport phenomena. Interpret correlations between atomic structure and functional properties. Prepare technical and scientific reports related to computational simulations. Operate in high-performance scientific computing environments.
Prerequisites	Basic knowledge of: Physics of the matter Statistical thermodynamics Physical chemistry Materials science Basic scientific programming Linux systems and scripting
Teaching methods	The course includes: Introductory theoretical lectures Guided computational laboratories Individual and group numerical simulations Analysis of atomistic datasets Discussion of scientific articles Development of mini-computational projects The activities will be conducted in a Linux and/or HPC environment using open-source software for molecular simulation.
Other information	For information on support services for students with disabilities and/or learning disabilities, visit https://www.unipg.it/disabilita-e-dsa
Learning verification modality	The final assessment may include: Laboratory reports Evaluation of practical activities Oral presentation of an experimental project Final oral or written exam
Extended program	Module 1 – Introduction to Atomistic Modeling Review of Classical Mechanics Many-Body Systems and Atomistic Description Interatomic Potentials Periodic Boundary Conditions Statistical Ensembles (NVE, NVT, NPT) Module 2 – Fundamentals of Classical Molecular Dynamics Equations of Motion Integration Algorithms Temperature and Pressure Control Equilibration and Production Numerical Stability of Simulations Module 3 – Materials for Catalysis Catalytic Surfaces Molecular Adsorption Gas-Surface Interactions Surface Diffusion Metal Catalysts and Oxides
Obiettivi Agenda 2030 per lo sviluppo sostenibile	7 – Clean and accessible energy Through the study of advanced materials for energy storage, energy conversion, and hydrogen production. 9 – Industry, innovation, and infrastructure Through the application of innovative computational methodologies for the design of functional materials and sustainable technologies. 12 – Responsible consumption and production Through the optimization of catalytic processes and the reduction of the energy and environmental impact of materials. 13 – Fighting climate change Through the development of materials and processes geared toward decarbonization and the energy transition.