*Večnivojsko modeliranje materialov in inženirstvo

Zadani cilji, kompetence in veščine študentov, ki bodo izbrali ta dotični predmet bodo najprej vključevale znanje za popise na različnih velikostnih ravneh (postopki, pristopi in oprema), to je od atomov do uporabe na dejanski končni izvedbi (1). Nadalje se bodo študenti naučili, kako uporabljati vsaj en enostopenjski pristop popisa na osnovi njihovih posamičnih predpostavk, opredeljenih za predvideno doktorsko delo, to je z ali brez povezave z meritvami (2). Kot zadnje pa bo cilj naučiti se primerjati razviti popis snovi z izmerjenimi podatki poskusov, torej pridobljenimi s strani udeleženih študentov, drugih sodelujočih raziskovalcev ali pa primerljivih objavljenih vrednosti (3). Medtem ko bo (1) prvenstveno dosežena s predavanji/ seminarji, bosta (2) in (3) pretežno omogočena preko samostojnega dela študentov, pa vendar je predvideno nepretrgano sodelovanje predavatelja.

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1. Uvod
2. Osnove modeliranja kemijskih pretvorb
   2.1. Reakcije plinskih zmesi
   2.2. Reakcije heterogene katalize
   2.3 Večfazni reakcijski sistemi
3. Določanje vplivnih spremenljivk hitrosti pretvorbe
   3.1 Kinetični parametri kompetitivne adsorpcije in desoprcije
   3.2 Aktivacijska energija in predeksponentni faktorji površinskih reakcij
   3.3 Kinetični parametri prenosa snovi
4. Napovedovanje površinske kemije
   4.1. Monte Carlo simulacije
   4.2. Ozadja površinske difuzije
5. Napovedovanje na ravni obratovanja enot in sklopitev molekulskega toka
   5.1. Opisi dejanske uporabe inženirskih snovi
   5.2. Postopki, ki vključujejo kemijsko/energijsko pretvorbo
   5.3 Povezovanje različnih časovnih/prostorskih ravni
6. Napovedna orodja postopkov prileganja spremenljivk na ravni molekul in obratovanja
   6.1. Pregled trenutnih pristopov/postopkov/orodij
   6.2. Izboljšave z uporabo visokozmogljivih računalniških pristopov
7. Mezo-skopsko ogrodje vezave/pretvorb za opis površinskih postopkov
8. Povzetek in prihodnost

Predvideni študijski rezultati bodo obsegali osnovno poznavanje kinetičnega Monte Carla (KMC), računske dinamike tekočin (CFD), kinetike prenosa snovi, adsorpcije, desorpcije in reakcij na površini katalizatorjev ter v glavni masi plina in/ali kapljevine. Poudarek bo na uporabi in povezovanju pristopov za različne fizikalne, kemijske ter biološke materiale, postopke in sestave, na primer vključujoče prevajanje, difuzijo, konvekcijo, sevanje, adsorpcijo, desorpcijo, reakcije, ravnotežja ter različne pretvorbe energije. Poleg naslavljanja vseh teh pojavov ločeno, bodo izsledki prav tako vsebovali premostitev slednjih (1), njihovo nadaljnjo uporabo za nova porajajoča se področja (2), pa vendar, največ za predvideno rabo le-teh, da bi izboljšali zgradbo, namen in uporabnost omenjenih snovi, postopkov in (zapletenih) sestavov (3). Ciljana področja uporabe bodo načrtovana za obstoječo/porajajočo se kemijsko, energijsko in farmacevtsko industrijo.

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Prvi način ocenjevanja bomo izvajali z izpitom, ki bo sledil predavanjem (L). Drugi način ocenjevanja bo osnovan na neposrednem delu študentov, zasnovanem kot vodeni projekti, laboratorijske in terenske vaje (T). Pa vendar bo največji del ocene osnovan na samostojnem delu študentov, ki se bo zaključilo s seminarjem (S) s področja modeliranja materialov. 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.