Matematičko modeliranje aldolne adicije u različitim tipovima reaktora

undergraduate thesis

• Title (english): Mathematical modeling of aldol addition in different types of reactors
• Author: Tea Sokač
• Mentor: Đurđa Vasić-Rački (mentor)
• Committee member: Đurđa Vasić-Rački (predsjednik povjerenstva)
• Committee member: Zvjezdana Findrik Blažević (član povjerenstva)
• Committee member: Marija Vuković Domanovac (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2015-09-03, Croatia
• Scientific / art field, discipline and subdiscipline: TECHNICAL SCIENCES; Chemical Engineering; Reaction Engineering

Abstract

U ovom radu je numerički na temelju razvijenog modela implementiranog u programu
SCIENTIST, ispitivana aldolna adicija dihidroksiacetona na N-Cbz-3-aminopropanala koju
katalizira enzim D – fruktoza – 6 – fosfat aldolaza (FSA). Isto tako je istraživana ova reakcija
spojena s oksidacijom N-Cbz-3-aminopropanola u N-Cbz-3-aminopropanala u kaskadnu
reakciju. Oksidacija alkohola koju katalizira alkohol dehidrogenaza (ADH), je provedena uz
regeneraciju koenzima NAD+ s enzimom NADH oksidaza.
Modeli su razvijeni za šaržni, kotlasto protočni i reaktor s dotokom.
Potrebni kinetički parametri su uzeti iz literature.
Dobiveni rezultati pokazuju da konverzija mjerodavnog reaktanta u šaržnom reaktoru kod
aldolne adicije ovisi o količini FSA enzima, te o početnom omjeru dva reaktanta Konverzija
u protočno kotlastom reaktoru raste s vremenom zadržavanja, a u reaktoru s dotokom
konverzija s povećanjem brzine dotoka opada.
U kaskadnoj reakciji oksidacija alkohola plus aldolna adicija, iskorištenje na aldolu u šaržnom
reaktoru raste s povećanjem koncentracije dihidroksiacetona, a opada s povećanjem
koncentracije alkohola. Iskorištenje ovisi o stabilnosti enzima u reakcijama.
Iskorištenje na aldolu ovisi o vremenu zadržavanja u kotlasto protočnom reaktoru, a o brzini
dotoka u reaktoru s dotokom.
Najveće iskorištenje na aldolu je moguće ostvariti u šaržnom reaktoru uz suvišak
dihidroksiacetona.

Abstract (english)

In this work, with developed model in SCIENTIST, aldol addition of dihydroxyacetone
(DHA) to N-Cbz-3-aminopropanal, which is catalyzed by enzyme D-fructose-6-phosphate
aldolase (FSA), is numerical examined. Also this reaction connected with oxidation N-Cbz-3-
aminopropanola in N-Cbz-3-aminopropanal is study in cascade reaction. Oxidation of
alcohol, which is catalyzed by alcohol dehydrogenaese (ADH), is examined with regeneration
coenzyme NAD+ with enzyme NADH oxidase.
Models are developed for batch,fed-batch and continuously stirred tank (CSTR) reactor.
Kinetic parameters were taken from literature.
Results are demonstrating that conversion of limited reactant in batch reactor in aldol addition
depends on concentration of FSA enyzme and on starting ratio of two reactants. Conversion
in CSTR increases with residence time and in fed-batch reactor it decreases when the flow is
growing.
In cascade reaction, oxidation of alcohol plus aldol addition, yield on aldol in batch reactor
increases when the concetration of dihydroxyacetone increases and it decreases when the
concetration of alcohol increases. Yield of the reaction depend on stability of enzymes.
Yield on aldol depends on residence time in CSTR and in fed-batch reactor it depends on the
flow.
The maximum yield on aldol is possible to reach in batch reactor with excess of
dihydroxyacetone (DHA).

• Keywords: aldolna adicija; alkohol dehidrogenaza (ADH); NADH oksidaza; D-fruktoza-6-fosfat aldolaza (FSA)
• Keywords (english): aldol addition; alcohol dehydrogenaese (ADH); NADH oxidase; D-fructose-6-phosphate aldolase (FSA)
• Language: croatian
• URN:NBN: urn:nbn:hr:149:609215
• Study programme: Title: Environmental Engineering - Undergraduate study; Study programme type: university; Study level: undergraduate; Academic / professional title: sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka ekoinženjerstva (sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka ekoinženjerstva)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2016-09-20 14:15:52