Fundamentals of materials modelling

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 scientists 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 the science and engineering of materials. The primary goal of the course Fundamentals to Materials Modeling is to introduce students to the basic 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 to familiarize students with all the core concepts and equip them to choose the appropriate approaches and tools for solving problems related to material properties, their processing, and applications. They will be able to tackle simple problems associated with both microscopic and macroscopic issues in solid and fluid mechanics.

Basic 1st level university knowledge from of mathematics, physics chemistry, materials and numerical methods, and basic skills in using computers with one of the modern operating systems (Windows or Linux) are required.

Course in Fundamentals of materials modelling provides a basic understanding of phenomena and numerical approaches used in a broad field of materials simulations from the electronic to macroscopic level. The emphasis is placed on formulations and models of fundamental physical phenomena on each of the scales, their coupling and how to include them in a model of a specific material. Students prepare a seminar that elaborates one of the topics.

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. Basic terms
   • Continuum
   • Conservation laws and continuity equation
   • Conservation of momentum and angular momentum
   • Conservation of energy
   • Transport of species
   • Entropy
   • Constitutive equations
   • Boundary and initial conditions
3. Scaling and model simplifications
   • Basic scaling analysis
4. Electronic level
   • Fundamentals of quantum mechanics and wave function
   • Schrödinger equation and Hamiltonian
   • Multiparticle systems and spin systems
   • Description of electronic levels of a system
5. Molecular dynamics
   • Newtonian dynamics
   • Thermostats (Andersen, Berendsen, Nose-Hoover)
   • Force field
   • Areas of applications and limits
6. Kinetic Monte Carlo
   • Probability and stochastic events
   • Reactions and rare events
   • Transition state theory
7. Microkinetic models
   • Mass balance
   • Reactions in gaseous mixtures
8. Incompressible fluid flow (computational fluid dynamics)
   • Constitutive equations, boundary conditions.
   • Specifics of numerical solution
   • Pressure-velocity couplings
9. Hands-on work with simulation systems (seminar paper)
   • Gamess, QuantumEspresso
   • Zacros
   • Matlab, Python
   • OpenFOAM

Students will master the fundamental concepts of understanding and computational modeling of materials across various scales. They will be able to select appropriate methods for modeling specific systems and identify the tools designed for this purpose. Additionally, they will acquire the necessary skills to independently familiarize themselves with the details of computational tools and apply them to real-world scenarios.

Seminar paper with an oral presentation to assess the understanding of the approach to solving a technical problem.

Written or oral exam to evaluate knowledge of fundamental concepts and the ability to independently solve problems using developed computational programs.

Pridr. prof. dr. Miha Grilc je višji znanstveni sodelavec na Kemijskem inštitutu in vodja Skupine za pretvorbe biomase na Odseku za katalizo in reakcijsko inženirstvo. Njegove raziskave so usmerjene v pretvorbo biomase v gradnike z višjo dodano vrednostjo in opis teh pretvorb na več ravneh. Osredotoča se zlasti na lesno biomaso, kaskadno frakcionacijo in defunkcionalizacijo.
Pridr. prof. dr. Matej Huš je višji znanstveni sodelavec na Kemijskem inštitutu in vodja Skupine za teoretično katalizo na Odseku za katalizo in reakcijsko inženirstvo. Njegove raziskave so usmerjene v fundamentalni opis kemijskih pretvorb na ravni kvantne mehanike, kinetičnega Monte Carla in mikrokinetičnega opisa v kontinuumu. Osredotoča se zlasti na kemijo malih molekul, to je valorizacijo CO2, pridobivanje amonijaka, aktivacijo ogljikovodikov in epoksidacijo.

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.

Izbrane objave / 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]