CHEMICAL ENGINEERING DEPARTMENT NUST

Supercritical water oxidation of

quinazoline: Reaction Kinetics and
modeling

Ovaid Mehmood MS CE 04
3/16/2017
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Supercritical Water Oxidation of quinazoline: Reaction Kinetics and

modelling
Abstract:
A detailed description of very first type of quantitative model of the creation, inter conversion and
formation of the intermediate in supercritical water oxidation of quinazoline is magnificently
explain through this paper. Formation of stable intermediate product as a result of oxidation and
hydrolysis lead to the contribution of the authenticity of the series of experiments done of the
SCWO of main product i.e. quinazoline. The achievement of thermodynamic equilibrium of the
different intermediate product in a brief time of 300 seconds is verify by the reaction rate and
sensitive analysis. CO2 liberation also justify the opening of ring as pyrimidine yield from
quinazoline. This model paper also testify the decrease in concentration of nitrogen in liquid
product as compared to increase in nitrogen concentration in gaseous phase because of reaction
time extended. Exact nitrogen balance in gaseous phase compared with the nitrogen produced in
experimental liquid product of conversion process also forecast by this model.

Introduction:
The treatment of extremely contaminated waste water full of organic matter through supercritical
water oxidation is being considered as innovation in waste water treatment process. The content
of organic matter present in waste water is decompose with the liberation of H2O & CO2 within an
incredibly momentary time period through single phase reaction with oxidant in supercritical water
(TC = 647.15 K and PC = 22.1 MPa) between 673 to 923 K and 24-30 MPa. Fortunately the
oxidative degradation of quinazoline and its derivative in SCW has fascinated the scientist and
compel them to give detailed description of the reaction kinetics of complete oxidation process of
quinazoline and its derivatives. Parameters set for the experimental study of SCWO are:
temperature ranging from 673K to 873 K, residence time (t) 60 to 120 second, density of water
70.8 to 166.3 kgm-3 and fixed oxidation coefficient (OC) = 2.0. On the basis of quantitative data
of both liquid and gaseous product predict the first SCWO reaction network of quinazoline. A
complete model was built by comparing the calculated results with the experimental result and the
significant reaction kinetics of the model were described on the basis of rate and sensitivity
analysis.
Model development:
This model is based on the products distribution and reaction pathways proposed to study on the
SCWO mechanisms of quinazoline.
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3) Oxidation reactions of intermediates

According to mass action law every reaction pathway was described in differential dynamic model.
As concluded from above mention equations that all reactions are irreversible and first order with
respect to reactant. As water and oxygen are in excess in stoichiometric amount and not represent
in rate equation. As constant volume batch reactor used in this reactions and achieved the
corresponding rate constant for individual reactions by applying accurate experimental
concentration to these differential equations.
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Conclusion:
Where [O2]add is the oxygen (mg) formed from the decomposition of H2O2. [O2]need is the
stoichiometric oxygen (mg) needed to completely oxidize the feed to carbon dioxide, nitrogen and
water. In this experiment the oxidation coefficient was controlled to the value of 2.0
The development of reaction network and quantitative kinetic model for SCWO of quinazoline
including 11 reaction pathway on the basis of qualitative and quantitative analysis of intermediate
product. Reaction 1 to 4 achieved the thermodynamic equilibrium position with 100 second
according to reaction rate analysis and influence the decomposition of quinazoline in the following
respective order: reaction 1 > reaction 2 > reaction 3 > reaction 4. The dominant phase of this
experiment is the denaturation of ring of the formation of pyrimidine in the first reaction which
lead to the formation of respective component and when the temperature is 823K the open ring
reaction is accelerated (reaction7). Prevailing reaction is the formation of phenol and ammonia
gas. Degradation of NH3 was quite difficult with the low value of conversion rate constant and the
high Ea value. As confirmed by sensitivity analysis results, reaction 1 plays a key role for the
generation of pyrimidine. Nitrogen content in liquid products decreases whereas
that in gaseous phase increases as reaction time prolonged. The nitrogen predicted by the model
in gaseous phase combined with experimental nitrogen in liquid products gives an accurate
nitrogen balance, which is in the range of 81.80e100.96%.