Advanced topics in multiscale modelling of materials

Material properties result from various phenomena occurring at scales ranging from nanometers to meters, and only a multiscale approach can provide a comprehensive understanding. Therefore, materials researchers must understand the fundamental concepts and techniques from different fields, which are integrally presented in this course. Computers allow us to efficiently solve a wide range of problems in materials science and engineering. The primary goal of the course Advanced Topics in Multiscale Modelling of Materials is to introduce students to advanced concepts used in the simulation of different materials (metals, polymers, ceramics, and their composites) across various scales (continuum mechanics, statistical mechanics, molecular and atomistic simulations, quantum mechanics). The syllabus is structured so that students focus on methods critical to their research work. They will be capable of solving real-world problems associated with both microscopic and macroscopic issues in solid and fluid mechanics. The emphasis is on developing a multiscale model that combines at least two levels of modelling.

Knowledge from the course Fundamentals of materials modelling is required.

Advanced topics in multiscale modelling of materials builds on the foundational knowledge provided in the Fundamentals of materials modelling course. Emphasis is placed on an in-depth understanding, focusing on the scientific background of methods, their coupling, and application to solve real-world problems encountered in students' research work. The students will study in more detail only the topics, which are relevant for their research work.

1. Introduction
   • Aims and purpose of the course
   • Syllabus presentation
   • Presentation of teaching tools, resources and course execution
   • Students' obligations
   • Study instructions and suggestions
2. Quantum Mechanics in the Description of Materials
   • Density Functional Theory
   • Description of molecules
   • Description of periodic systems
   • Surface construction
   • Comparison of functionals
   • Differences in the treatment of metals, semiconductors, and insulators
   • Electronic properties of materials
   • Chemical reactions and transition state search
3. Transition state theory
   • Reaction rate from first principles
   • Arrhenius equation
   • Eyring equation
   • Rate of non-activated reactions
   • Diffusion on surfaces

4. Molecular dynamics
   • System setup
   • System equilibration
   • Classical molecular dynamics
   • Data analysis
   • Ab initio molecular dynamics
   • Description of reactions with reactive force fields
   Advanced topics in multiscale modelling of materials builds on the foundational knowledge provided in the Fundamentals of materials modelling course. Emphasis is placed on an in-depth understanding, focusing on the scientific background of methods, their coupling, and application to solve real-world problems encountered in students' research work. The students will study in more detail only the topics, which are relevant for their research work.

5. Introduction
   • Aims and purpose of the course
   • Syllabus presentation
   • Presentation of teaching tools, resources and course execution
   • Students' obligations
   • Study instructions and suggestions

6. Quantum Mechanics in the Description of Materials
   • Density Functional Theory
   • Description of molecules
   • Description of periodic systems
   • Surface construction
   • Comparison of functionals
   • Differences in the treatment of metals, semiconductors, and insulators
   • Electronic properties of materials
   • Chemical reactions and transition state search
7. Transition state theory
   • Reaction rate from first principles
   • Arrhenius equation
   • Eyring equation
   • Rate of non-activated reactions
   • Diffusion on surfaces
8. Molecular dynamics
   • System setup
   • System equilibration
   • Classical molecular dynamics
   • Data analysis
   • Ab initio molecular dynamics
   • Description of reactions with reactive force fields
9. Kinetic Monte Carlo
   • Topology of surface lattices
   • Elementary steps and characteristic times
   • KMC solving steps
   • Periodic surfaces and finite nanoparticles
   • Data analysis
10. Microkinetic models
    • Types of reactors
    • Approaches to solving systems of differential equations
    • Sensitivity analysis
    • Rate-determining steps (RDS)
    • Stiff systems
    • Solver libraries
    • Mass transfer, diffusion, mixing
    • Multiphase systems
11. Computational fluid dynamics (CFD)
    • Preparation of the computational domain
    • Types of geometries
    • Incompressible and compressible fluids
    • Steady and unsteady states
    • Turbulent and laminar flows
    • Coupling with conversion kinetics
12. Coupling Methods in Multiscale Models
13. Hands-on work with simulation systems
    • Gamess, QuantumEspresso
    • Zacros
    • Matlab, Python
    • OpenFOAM
    • Etc.

Students will master the advanced concepts of materials modelling and computer modeling of materials on different scales. They will be able to autonomously conceptually develop a computational model and use a modern simulation systems. They will be able to computationally optimize material properties and materials processing.

Seminar paper with an oral presentation to assess the ability to solve a real-world research problem with a multiscale model.

Written or oral exam to assess the ability of problem solving based on existing computer codes.

Miha Grilc is a research associate professor at the National Institute of Chemistry and head of the Group for Biomass Conversions at the Department of Catalysis and Chemical Reaction Engineering. His research is focused on the conversion of biomass into building blocks with higher added value and the description of these conversions at multiple levels. He focuses in particular on lignin biomass, cascade fractionation and defunctionalization.

Matej Huš is a research associate professor at the National Institute of Chemistry and head of the In Silico Catalysis Group at the Department of Catalysis and Reaction Engineering. His research is focused on the fundamental description of chemical transformations at the level of quantum mechanics, kinetic Monte Carlo and microkinetic description in the continuum. He focuses in particular on small molecule chemistry, i.e. CO2 valorization, ammonia production, hydrocarbon activation and epoxidation.

Selected bibliography

1. HUŠ, Matej, GRILC, Miha, TERŽAN, Janvit, GYERGYEK, Sašo, LIKOZAR, Blaž, HELLMAN, Anders. Going beyond silver in ethylene epoxidation with first-principles catalyst screening. Angewandte Chemie : international edition. [Online ed.]. Aug. 2023, vol. 62, iss. 31, [article no.] e202305804, str. 1-10, ilustr. ISSN 1521-3773. DOI: 10.1002/anie.202305804. [COBISS.SI-ID 154010371]
2. KOVAČIČ, Žan, LIKOZAR, Blaž, HUŠ, Matej. Ab initio modelling of photocatalytic CO2 reduction reactions over Cu/TiO2 semiconductors including the electronic excitation effects. Chemical engineering journal. [Online ed.]. 1 Apr. 2024, vol. 485, [article no.] 149894, str. 1-13, ilustr. ISSN 1873-3212. DOI: 10.1016/j.cej.2024.149894. [COBISS.SI-ID 188821763]
3. JANKOVIČ, Dominik, MIHELAČ, Mateja, TESTEN, Žan, LIKOZAR, Blaž, HUŠ, Matej, GAZVODA, Martin. Mechanistically guided development of homogenous nickel catalysis through rapid computational catalyst screening. Journal of catalysis. Jan. 2024, vol. 429, [article no.] 115265, str. 1-11, ilustr. ISSN 0021-9517. https://www.sciencedirect.com/science/article/pii/S0021951723005109, [COBISS.SI-ID 179512067]
4. HOČEVAR, Brigita, PRAŠNIKAR, Anže, HUŠ, Matej, GRILC, Miha, LIKOZAR, Blaž. H2−free Re-based catalytic dehydroxylation of aldaric acid to muconic and adipic acid esters. Angewandte Chemie : International edition. [Print ed.]. 18 Jan. 2021, vol. 60, iss. 3, str. 1244-1253. ISSN 1433-7851. [COBISS.SI-ID 31739907]
5. HUŠ, Matej, GRILC, Miha, PAVLIŠIČ, Andraž, LIKOZAR, Blaž, HELLMAN, Anders. Multiscale modelling from quantum level to reactor scale : an example of ethylene epoxidation on silver catalysts. Catalysis today. [Print ed.]. 1 Nov. 2019, vol. 338, str. 128-140. [COBISS.SI-ID 6626074
6. ŠIVEC, Rok, GRILC, Miha, HUŠ, Matej, LIKOZAR, Blaž. Multiscale modeling of (hemi)cellulose hydrolysis and cascade hydrotreatment of 5-hydroxymethylfurfural, furfural, and levulinic acid. Industrial & engineering chemistry research. [Print ed.]. 4 Sep. 2019, vol. 58, iss. 35, str. 16018-16032, ilustr. ISSN 0888-5885. [COBISS.SI-ID 6621210]