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Computer simulation of  Dinitrotoluene Nitration Process
Karlstad University, Faculty of Technology and Science, Department of Chemical Engineering. Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Engineering and Chemical Sciences.
2018 (English)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesisAlternative title
Datasimulering av Dinitrotoluen Nitreringsprocess. (Swedish)
Abstract [en]

p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.5px Garamond}

This paper presents an approach for modelling a commercial dinitrotoluene (DNT) production process using the CHEMCAD simulation software. A validation of the model was performed based on results of an experimental study carried out at Chematur Engineering AB, Sweden. 

Important parameters such as fluid properties, temperature profile and other operating conditions for CHEMCAD steady state model were selected so as to obtain the crude DNT yield as well as the acid –and organic phase compositions within the same range as the reference values from the experimental study. The results showed that the assumption of the steady state model was correct, and that acid –and organic phase compositions were in good agreement, although with a slightly lower sulphuric acid concentration than that observed in the experimental study. 

Also, a detailed study was carried out to analyse the effects of physicochemical conditions on the desired product yield. Both the results from the experimental study and the simulated model agree that the effects of mixed acids or heats of mixing acids contribute significantly to the energy balance. 

For the appropriateness of the thermodynamics, a NRTL model was chosen and the reactor system was optimized by an equilibrium based approach, producing MNT in 99.8% yield and crude DNT in 99.9% yield. An 80.1/19.9 DNT isomer ratio of the main isomers was achieved and a reduction of by-products in the crude DNT shows a good agreement between the model and the experimental study. 

Abstract [sv]

p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.5px Garamond}

I denna rapport presenteras en metod för att modellera en kommersiell nitreringsprocess för tillverkning av dinitrotoluen (DNT) med simuleringsprogrammet CHEMCAD. En validering av modellen gjordes baserat på resultat från en experimentell studie utförd hos Chimärer Engineering AB, Sverige. 

CHEMCAD-modellen utgår från ”steady-state” drift av anläggningen. Viktiga parametrar såsom fluidegenskaper, temperaturprofil och andra driftsbetingelser i CHEMCAD-modellen valdes för att erhålla ett utbyte av DNT samt sammansättningar av såväl syrafas som organisk fas i god överensstämmelse med referensvärdena från den experimentella studien. 

Resultaten visade att antagandena i modellen var korrekta och sammansättningarna för syrafasen och den organiska fasen överensstämde med data från den experimentella studien. 

Det genomfördes också en detaljerad studie för att analysera effekterna av fysikalisk-kemiska betingelser på det önskade produktutbytet. Både resultaten från den experimentella studien och data från anläggning i drift överensstämde med den simulerade modellen avseende utspädningsvärmens bidrag till energibalansen. 

För att erhålla en lämplig beskrivning av reaktionssystemets termodynamik valdes en NRTL-modell och reaktorsystemet optimerades, vilket gav 99,8 % utbyte av MNT och 99,9 % DNT utbyte. Ett förhållande på 80,1 / 19,9 mellan de två huvudisomererna av DNT uppnåddes och en minskning av biprodukter i DNT produktblandningen. Detta är två exempel på en bra överensstämmelse mellan modellen och experimentstudien. 

Place, publisher, year, edition, pages
2018. , p. 88
Keywords [en]
Dinitrotoluene, CHEMCAD, thermodynamics, steady state model, MNT
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:kau:diva-66259OAI: oai:DiVA.org:kau-66259DiVA, id: diva2:1182021
Educational program
Engineering: Chemical Engineering (300 ECTS credits)
Examiners
Available from: 2018-02-12 Created: 2018-02-12 Last updated: 2018-02-12Bibliographically approved

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