*Multi-scale Materials Modelling and Engineering

The objectives, competences and skills of students, partaking this specific course firstly include the knowledge of different scale modelling (algorithms, methodologies and software) that is, from atoms to (real-scale) applications (1). Secondly, students will learn how to use at least one single-scale modelling methodology, based on their specific hypothesis, singled out for their doctoral work that is, with or without a connection to experiments (2). Lastly, an objective is to learn, how to compare the developed model descriptions with measured experimental data that is, attained by participating students themselves, other cooperating partners, as well as the literature values benchmarking (3). While (1) will primarily be introduced through lectures/seminars, (2) and (3) shall be mostly facilitated by individual student work, whereas a constant lecturer interaction is envisaged, respectively.

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1. Introduction
2. Fundamentals of chemical reactions modelling
   2.1. Gas phase reactions
   2.2. Heterogeneous surface chemistry
   2.3 Multiphase reaction systems
3. Surface chemistry interaction parameter estimation
   3.1. Kinetic parameters of competitive adsorption and desorption
   3.2 Activation energy and pre-expontential factors of surface reactions
   3.3 Kinetic parameters of transfer phenomena
4. Surface chemistry simulator
   4.1. Monte Carlo simulations
   4.2. Surface diffusion mechanisms
5. Unit-scale operation simulator and molecular continuum coupling
   5.1. Realistic engineering material application descriptions
   5.2. Processes involving chemical/energy conversion
   5.3 Linking different temporal/spatial scales
6. Parameter optimization algorithms of molecular and multiscale software simulators
   6.1. Present methodology/algorithm/software overview
   6.2. Optimisation using high-throughput computing strategies
7. Mesoscopic mechanistic framework for surface processes description
8. Summary and outlook

Intended learning outcomes will consist of the fundamentals of kinetic Monte Carlo (KMC), computational fluid dynamics (CFD), kinetics of mass transfer, adsorption, desorption and reactions on the surface of catalysts and the bulk mass of a fluid. The emphasis will be on using and coupling the approaches for different physical, chemical and biological materials, processes and systems, for example involving conduction, diffusion, convection, radiation, adsorption, desorption, reactions, thermodynamics and various energy conversions. Besides addressing all of these separately, the outcomes will also comprise bridging the latter (1), applying them to novel emerging applications (2), nonetheless, foremost to utilise them in order to optimise the structure, functionality and end-use of such mentioned materials, processes and (complex) systems (3). The targeted application fields will primarily be designed for the existing/emerging chemical, energy, as well as pharmaceutical industry.

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The first grading assessment will be performed through an exam, following lectures (L). The second grading assessment will be based on hands-on student efforts, organised as guided modelling tutorials, and laboratory- and field work (T). The largest assessment part, nonetheless, will be based on individual student work, finished by a seminar (S), covering modelling. 30(L)/30(T)/40(S)

1. 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.

2. ŠIVEC, Rok, LIKOZAR, Blaž, GRILC, Miha. Surface kinetics and transport phenomena modelling for furfural hydrotreatment over Pd/C in isopropanol and tetrahydrofuran. Applied Surface Science. [Print ed.]. 1 Mar. 2021, vol. 541, str. 148485-1-148485-15. ISSN 0169-4332

3. HOČEVAR, Brigita, GRILC, Miha, HUŠ, Matej, LIKOZAR, Blaž. Mechanism, ab initio calculations and microkinetics of hydrogenation, hydrodeoxygenation, double bond migration and cis-trans isomerisation during hydrotreatment of C6 secondary alcohol species and ketones. Applied catalysis. B, Environmental, ISSN 0926-3373, Dec. 2017, vol. 218, 147-162.

4. KOJČINOVIĆ, Aleksa, KOVAČIČ, Žan, HUŠ, Matej, LIKOZAR, Blaž, GRILC, Miha. Furfural hydrogenation, hydrodeoxygenation and etherification over MoO2 and MoO3: a combined experimental and theoretical study. Applied Surface Science. [Print ed.]. 30 Mar. 2021, vol. 543, str. 148836-1-148836-17. ISSN 0169-4332.

5. BJELIĆ, Ana, GRILC, Miha, LIKOZAR, Blaž. Bifunctional metallic-acidic mechanisms of hydrodeoxygenation of eugenol as lignin model compound over supported Cu, Ni, Pd, Pt, Rh and Ru catalyst materials. Chemical engineering journal. 15 Aug. 2020, vol. 394, str. 124914-1-124914-14. ISSN 1385-8947.

6. BJELIĆ, Ana, LIKOZAR, Blaž, GRILC, Miha. Scaling of lignin monomer hydrogenation, hydrodeoxygenation and hydrocracking reaction micro-kinetics over solid metal/acid catalysts to aromatic oligomers. Chemical engineering journal. 1 Nov. 2020, vol. 399, str. 125712-1-125712-19. ISSN 1385-8947

7. GRILC, Miha, LIKOZAR, Blaž. Levulinic acid hydrodeoxygenation, decarboxylation and oligmerization over NiMo/Al2O3 catalyst to bio-based value-added chemicals: modelling of mass transfer, thermodynamics and micro-kinetics. The chemical engineering journal, ISSN 1385-8947. [Print ed.], 15 Dec. 2017, vol. 330, 383-397.

8. POMEROY, Brett, GRILC, Miha, GYERGYEK, Sašo, LIKOZAR, Blaž. Catalyst structure-based hydroxymethylfurfural (HMF) hydrogenation mechanisms, activity and selectivity over Ni. Chemical engineering journal. 2020. ISSN 1385-8947.

9. BJELIĆ, Ana, GRILC, Miha, HUŠ, Matej, LIKOZAR, Blaž. Hydrogenation and hydrodeoxygenation of aromatic lignin monomers over Cu/C, Ni/C, Pd/C, Pt/C, Rh/C and Ru/C catalysts : mechanisms, reaction micro-kinetic modelling and quantitative structure-activity relationships. Chemical engineering journal. 1 Mar. 2019, vol. 359, str. 305-320, ilustr. ISSN 1385-8947.

10. 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.

11. GRILC, Miha, LIKOZAR, Blaž, LEVEC, Janez. Simultaneous liquefaction and hydrodeoxygenation of lignocellulosic biomass over NiMo/Al2O3, Pd/Al2O3, and zeolite Y catalysts in hydrogen donor solvents. ChemCatChem, ISSN 1867-3899, Jan. 2016, vol. 8, iss. 1, 180-191.

12. GRILC, Miha, VERYASOV, Gleb, LIKOZAR, Blaž, JESIH, Adolf, LEVEC, Janez. Hydrodeoxygenation of solvolysed lignocellulosic biomass by unsupported MoS2, MoO2, Mo2C and WS2 catalysts. Applied catalysis. B, Environmental, ISSN 0926-3373. [Print ed.], Feb. 2015, vol. 163, 467-477.

13. BIRSA ČELIČ, Tadeja, GRILC, Miha, LIKOZAR, Blaž, NOVAK TUŠAR, Nataša. In situ generation of Ni nanoparticles from metal-organic framework precursors and their use for biomass hydrodeoxygenation. ChemSusChem, ISSN 1864-564X. Online izd., May 2015, vol. 8, iss. 10, 1703-1710.

14. GRILC, Miha, LIKOZAR, Blaž, LEVEC, Janez. Kinetic model of homogeneous lignocellulosic biomass solvolysis in glycerol and imidazolium-based ionic liquids with subsequent heterogeneous hydrodeoxygenation over NiMo/Al2O3 catalyst. CHISA catalysis: selected proceedings, CHISA congress, Prague, August 23-27, 2014, (Catalysis today (Print), ISSN 0920-5861, Vol. 256, pt. 2, (Nov. 2015)). Amsterdam [etc.]: Elsevier. 2015, vol. 256, pt. 2, 302-314.

15. GRILC, Miha, LIKOZAR, Blaž, LEVEC, Janez. Hydrodeoxygenation and hydrocracking of solvolysed lignocellulosic biomass by oxide, reduced and sulphide form of NiMo, Ni, Mo and Pd catalysts. Applied catalysis. B, Environmental, ISSN 0926-3373. [Print ed.], May 2014, vol. 150/151, 275-287.