Three-dimensional modelling of simultaneous saccharification and fermentation of cellulose to ethanol

Van Zyl, Josebus Maree (2012-03)

Thesis (PhD)--Stellenbosch University, 2012.

Thesis

ENGLISH ABSTRACT: Second-generation bioethanol is an alternative transportation fuel currently being investigated whereby cellulose, specifically lignocellulosic (woody) portions, of any plant mass can be converted to ethanol. To date, the technology had only been successfully implemented with demonstration scale facilities. Despite intensive research efforts at laboratory scale, no-one is certain what the secondary effects of scale-up to large systems are. The objective of this project was to develop threedimensional numerical models of a laboratory scale fermenter which could predict the effects of particulate mixing and reaction kinetics for future scale-up investigations. A numerical model of the reaction kinetics for simultaneous saccharification and fermentation of Avicel (microcrystalline cellulose) particles to ethanol is presented. The novelty of this model is the separation of the two primary cellulase enzyme-kinetics, which generated the capability to predict the heterogeneous behaviour of the enzyme-substrate interactions. This model improves the understanding of these systems while maintaining sufficient simplicity for implementation alongside a commercial computational fluid dynamics environment. Effects of the various fermentation medium constituents and the influence of each on the dynamic viscosity of the medium were also investigated. Results indicated that particle volume fraction had the dominant effect on the apparent dynamic viscosity resulting in further research of the particle properties. Due to the irregular shapes of Avicel particles, tests were conducted to determine drag and settling behaviour, which led to the development and modification of models to account for these phenomena. This investigation is unique as it allows a more accurate calculation of particle transportation through a three-dimensional environment including the effects of natural packing density. At lower particle volume fraction the concentration of ethanol and glycerol had the greatest effect on the apparent dynamic viscosity and was calculated from models obtained from literature. Validation of the physics and the incorporation thereof in the simulations resulted in the modification of various generic models which either improved numerical stability or accuracy, or both. Contributions included a modified form of the pressure force model, which proved significantly more stable and accurate than previous models proposed in literature. The models developed for capturing the effects of particles on the apparent dynamic viscosity proved effective for this specific substrate. Results from cross-coupling the reaction models with computational fluid dynamic simulations provide a novel approach to capturing the secondary effect of substrate conversion and particle distribution on the performance of the fermentation vessels. This is the first time where that biological reactions were successfully combined with particle dynamics and fluid flow fields to investigate the secondary effects which occur in fermenters. This work served as a foundation for future research and development within the bioethanol field with significant potential for expansion into other biochemical disciplines.

AFRIKAANSE OPSOMMING: Tweede-generasie bioetanol is ’n alternatiewe vervoerbrandstof wat tans ondersoek word waar sellulose, spesifiek lignosellulosiese (houtagtige) gedeeltes, van enige plantmassa na etanol omgesit kan word. Tot op hede was die tegnologie slegs suksesvol geïmplimenteer in demonstrasieskaal fasiliteite. Ten spyte van intensiewe navorsingpogings op laboratoriumskaal, is niemand seker wat die sekondêre effekte van die opskaal tot groot stelsels sal wees nie. Die doelwit van die projek was om drie-dimensionele modelle te ontwikkel van ’n laboratoriumskaal fermentor wat die effekte van partikulêre vermenging en reaksiekinetika kan voorspel vir toekomstige opskaal navorsing. ’n Numeriese model van die reaksiekinetika vir gelyktydige versuikering en fermentasie van Avicel (mikrokristallyne sellulose) partikels tot etanol word aangebied. Die oorspronklikheid van die model is geleë in die skeiding van die twee primêre sellulase ensiemkinetika, wat lei tot die vermoë om die heterogene gedrag van die ensiem-substraat interaksies te voorspel. Hierdie model verbeter die kennis van die stelsels, terwyl voldoende eenvoud behoue bly vir implementering parallel aan kommersiële berekeningsvloeidinamika sagteware. Effekte van die verskillende bestanddele van die fermentasiemedium en die invloed van elk op die dinamiese viskositeit van die medium is ook ondersoek. Resultate dui aan dat partikel volume fraksie die dominante invloed op die skynbare dinamiese viskositeit het, wat gelei het tot verdere ondersoek van die partikel eienskappe. As gevolg van die onreëlmatige vorms van Avicel partikels, is toetse gedoen om die sleur-en uitsakkingsgedrag te bepaal, wat gelei het tot die ontwikkeling en aanpassing van modelle om hierdie verskynsels in ag te neem. Hierdie ondersoek is uniek, want dit laat meer akkurate berekening van partikelvervoer deur ’n drie-dimensionele omgewing toe, insluitend die effekte van natuurlike verpakkingsdigtheid. By laer partikel volume fraksie het die konsentrasie van etanol en gliserol die grootste effek op die skynbare dinamiese viskositeit gehad en was bereken vanaf modelle in die literatuur. Bevestiging van die fisika en die insluiting daarvan in die simulasies het gelei tot die aanpasing van verskillende generiese modelle wat óf numeriese stabiliteit óf akkuraatheid óf beide verbeter. Bydraes gemaak sluit ’n aangepaste vorm van die drukkragmodel in, wat heelwat meer stabiel en akkuraat was as die vorige modelle voorgestel in die literatuur. Die modelle wat ontwikkel is om die effek van partikels op die skynbare viskositeit vas te vang, was effektief bewys vir hierdie spesifieke substraat. Resultate van die kruiskoppeling van inligting vanaf die reaksiemodelle met berekeningsvloeidinamika simulasies lewer ’n nuwe benadering tot die bepaling van die sekondêre effek van substraatomskakeling en partikeldistribusie op die uitvoering van die fermentasie toestel. Hierdie is die eerste poging om biologiese reaksies met partikel dinamika en vloeivelde te kombineer om die sekondêre effekte wat in fermenter plaasvind, te ondersoek. Hierdie werk dien as ’n grondslag vir toekomstige navorsing en ontwikkeling binne die bioetanolveld, met beduidende potensiaal vir uitbreiding na ander biochemiese dissiplines.

Please refer to this item in SUNScholar by using the following persistent URL: http://hdl.handle.net/10019.1/20317
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