Večnivojsko modeliranje materialov in inženirstvo

Cilji in kompetence

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.

Pogoji za vključitev v delo oz. za opravljanje študijskih obveznosti

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Vsebina

  1. Uvod
  2. Napredek, omejitve and prihodnost modeliranja kemije
    2.1. Reakcije plinskih zmesi
    2.2. Heterogene površinske pretvorbe
    2.3. Določanje vplivnih spremenljivk površinske kemije
    2.3.1. Napovedovanje prehodnih stanj reakcij z uporabo ohranitve števila vezi (BOC)
    2.3.2. Vrednosti pred-členov enačb: spremenljivke površinske vezave in pred-eksponenti
  3. Napovedovanje površinske kemije
    3.1. Monte Carlo simulacije
    3.2. Ozadja površinske difuzije
    3.3. Kvantno-molekulska sklopitev enačb
  4. Napovedovanje na ravni obratovanja enot in sklopitev molekulskega toka
    4.1. Opisi dejanske uporabe inženirskih snovi
    4.2. Postopki, ki vključujejo kemijsko/energijsko pretvorbo
    4.3 Povezovanje različnih časovnih/prostorskih ravni
  5. Napovedna orodja postopkov prileganja spremenljivk na ravni molekul in obratovanja
    5.1. Pregled trenutnih pristopov/postopkov/orodij
    5.2. Izboljšave z uporabo visokozmogljivih računalniških pristopov
  6. Mezo-skopsko ogrodje vezave/pretvorb za opis površinskih postopkov
  7. Povzetek in prihodnost

Predvideni študijski rezultati

Predvideni študijski rezultati bodo obsegali študentsko pridobivanje znanje o teoriji gostotnega funkcionala (DFT), kinetičnem Monte Carlu (KMC) in računski dinamiki tekočin (CFD), predvsem pri uporabi slednjih 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.

Temeljna literatura in viri

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  • Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (100) surfaces; By: Liu, Da-Jiang; Evans, James W.; PROGRESS IN SURFACE SCIENCE Volume: 88 Issue: 4 Pages: 393-521 Published: DEC 2013
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Načini ocenjevanja

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)

Reference nosilca

Pridr. Prof. Dr. Miha Grilc (asistent z doktoratom, pridruženi profesor, vodja skupine znotraj odseka) je od 2015 vodja delovne skupine za pretvorbo biomase na Odseku za katalizo in reakcijsko inženirstvo na Kemijskem inštitutu v Ljubljani. Diplomiral je iz kemijskega inženirstva leta 2011 in doktoriral (prav tako iz kemijskega inženirstva) leta 2015 na Univerzi v Ljubljani. Za diplomsko delo je prejel fakultetno Prešernovo nagrado, za doktorsko delo pa nagrado za Zlati znak Jožefa Stefana. Znanstveno kariero je začel leta 2011 kot mladi raziskovalec na Kemijskem inštitutu v Ljubljani pod mentorstvom Akad. Prof. Dr. Janeza Levca. Je član Kemijskega Inštituta, kjer dela kot asistent z doktoratom in je vpet v številne raziskovalne projekte. Njegove veščine so modeliranje kemijske kinetike, transportnih pojavov in toka tekočin v večfaznih katalitskih kontaktorjih (reaktorjih). Največkrat je obravnaval katalitske sisteme v okviru pretvorbe biomase v goriva in kemikalije ter na področju pretvorb NOx emisij. Leta 2017 in 2018 je bil na Univerzi v Leipzigu (Institut für Technische Chemie) 12 mesecev zaposlen kot specialist za modeliranje DeNOx sistemov v avtomobilski industriji. Do septembra leta 2019 je objavil 28 znanstvenih člankov, ki so zbrali 523 citatov (vir Sicris, dne 5.9.2019).
Ključne besede znanstvenih področij: kemijsko inženirstvo; reakcijsko inženirstvo; reaktorsko inženirstvo; heterogena kataliza; izboljševanje obratovanja; združevanje enot; pretvorba; več-ravenski popisi; teorija gostotnega funkcionala; kinetični Monte Carlo; računska dinamika tekočin; ravnotežja; reakcijska kinetika; mikro-kinetika; transportni pojavi; prenos toplote; prenos snovi; mehanika tekočin; enotne operacije; ločevanje.

  1. BJELIĆ, Ana, GRILC, Miha, LIKOZAR, Blaž. Catalytic hydrogenation and hydrodeoxygenation of lignin-derived model compound eugenol over Ru/C: intrinsic microkinetics and transport phenomena. The chemical engineering journal, ISSN 1385-8947, Feb. 2018, vol. 333, 240-259. Faktor vpliva: 8.36.
  2. 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. Chemical engineering journal, Dec. 2017, 330, 383-397.
    Faktor vpliva: 6.73.
  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.
    Faktor vpliva: 11.70.
  4. 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, Feb. 2015, vol. 163, str. 467-477. IF=8.33
    Faktor vpliva: 8.33.
  5. 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, May 2014, vol. 150/151, str. 275-287. IF=7.44
    Faktor vpliva: 7.44.