Matematičko modeliranje enzimske oksidacije amino alkohola u različitim tipovima reaktora

undergraduate thesis

• Title (english): Mathematical modeling of enzymatic oxidation of amino alcohol in different types of reactors
• Author: Tanja Zmijanac
• Mentor: Đurđa Vasić-Rački (mentor)
• Committee member: Đurđa Vasić-Rački (predsjednik povjerenstva)
• Committee member: Ana Vrsalović Presečki (član povjerenstva)
• Committee member: Irena Škorić (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2015-09-18, Croatia
• Scientific / art field, discipline and subdiscipline: TECHNICAL SCIENCES; Chemical Engineering; Reaction Engineering

Abstract

U ovom radu razvijen je matematički model oksidacije amino alkohola katalizirane enzimom alkohol dehidrogenazom (ADH) i matematičkog modela kaskadne reakcije u kojoj je oksidacija spojena s aldolnom adicijom.
Reakcija oksidacije amino alkohola u amino aldehid provodi se uz koenzim NAD(H), a reakcija je katalizirana enzimom ADH. Koenzim NAD(H) je skup i nije ga ekonomično dodavati u proces u stehiometrijskim količinama već je potrebna njegova učinkovita regeneracija. U ovoj reakciji provedena je njegova regeneracija koju katalizira enzim NADH oksidaza. U kaskadnoj reakciji proizveden amino aldehid, u reakciji oksidacije amino alkohola, odmah se troši u reakciji aldolne adicije koju katalizira enzim FSA.
U ovom radu provedene su simulacije reakcija oksidacije amino alkohola u amino aldehid i kaskadne reakcije u kotlastom, protočnom kotlastom reaktoru i reaktoru s dotokom. Za implementaciju modela korišten je program napisan u programskom paketu SCIENTIST. Provedeno je više simulacija svake reakcije pri čemu su mijenjani početni uvjeti reakcije, količine enzima, te procesni parametri kao vrijeme zadržavanja u kotlastom protočnom reaktoru i dotok u reaktoru s dotokom.
Rezultati su pokazali da u šaržnom reaktoru konverzija mjerodavnog reaktanta u reakciji oksidacije amino alkohola ovisi o omjeru glavnog i regeneracijskog enzima, te o vremenu provedbe reakcije. U protočno kotlastom reaktoru je konverzija reaktanta ovisna o vremenu zadržavanja, a u reaktoru s dotokom o dotoku reaktanta.
Kod kaskadne reakcije u kotlastom reaktoru iskorištenje na produktu – aldolu ovisi o FSA enzimu koji katalizira aldolnu adiciju, u protočno kotlastom reaktoru o vremenu zadržavanja, te stabilnosti enzima, a u reaktoru s dotokom o brzini dotoka i stabilnosti enzima.

Abstract (english)

In this work mathematical model of the oxidation of the amino alcohol catalyzed by the enzyme alcohol dehydrogenase (ADH) and mathematical model of cascade reaction in which the oxidation is connected with the aldol addition were developed.
The reaction oxidation of the amino alcohol to the amino aldehyde is carried out with the coenzyme NAD(H), and the reaction is catalyzed by the enzyme ADH. It is not economical to add in the process coenzyme NAD(H) in a stoichiometric amount and therefore it efficient regeneration is needed. In this work the regeneration reaction, which is catalyzed with NADH oxidase was carried out. In the cascade reaction, produced amino aldehyde in the oxidation reaction of the amino alcohol, is immediately consumed in aldol addition reaction catalyzed by the enzyme FSA.
In this work, the simulations of oxidation reaction of the amino alcohol in aldehyde and cascade reaction were conducted for batch, fed batch and continuous stirred reactors. For the implementation of the model, the program written in a programming package SCIENTIST was used. Simulations of each reaction at various initial reaction conditions, enzyme concentrations with various process parameters such as residence time in continuous stirred tank reactor or inflow rate in reactor with inflow were performed.
Results are shown that the conversion of limited reactant in reaction oxidation depends on ration between main and regeneration enzyme, and reaction time in batch reactor as well. The conversion of reactant depends on residence time in continuous stirred tank reactor or on inflow rate in reactor with inflow.
The yield on product – aldol in cascade reaction depends on FSA enzyme which catalyzes aldol addition in batch reactor or residence time in continuous stirred tank reactor. In continuous stirred tank reactor the yield of product depends on residence time and enzyme operational stability and in reactor with inflow on inflow rate and enzyme operational stability as well.

• Keywords: matematički model; enzim alkohol dehidrogenaza; amino alkohol; amino aldehid; koenzim NAD(H); enzim NADH; enzim FSA
• Keywords (english): mathematical model; enzyme alcohol dehydrogenase; amino alcohol; amino aldehyde; coenzyme NAD(H); enzyme NADH; enzyme FSA
• Language: croatian
• URN:NBN: urn:nbn:hr:149:955091
• 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: 2016-12-02 15:19:18