Modeling and Simulation of Supercritical Water Processes: Oxidation and Gasification

A special issue of Water (ISSN 2073-4441). This special issue belongs to the section "Wastewater Treatment and Reuse".

Deadline for manuscript submissions: 20 September 2024 | Viewed by 3406

Special Issue Editors


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Guest Editor
Department of Chemical Engineering, University of Cadiz, Cádiz, Spain
Interests: hydrtothermal processes; SCWO; supercritical water gasification; waste valorization; kinetics; modeling; simulation
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Guest Editor
Department of Chemical Engineering, Technology Center, University of Maringá, Maringá, Brazil
Interests: supercritical water technology; reaction in pressurized water, experimental thermodynamics, waste valorization; clean technologies

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Guest Editor
Department Chemical Engineering and Food Technology, Universidad de Cádiz, Cadiz, Spain
Interests: supercritical water gasification; hydrogen; kinetics; pilot plants

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Guest Editor
Department of Chemical Engineering and Food Technology, Faculty of Sciences, Campus de Excelencia Internacional Agroalimentario (CeiA3), University of Cádiz, 11510 Cádiz, Spain
Interests: hydrothermal processes; supercritical water oxidation & gasification; hydrothermal liquefaction; energy recovery; hydrogen; marine algae; bio-crude; composites & reclaimed carbon fibers; plant scale-up; modeling; simulation; circular economy & sustainable development

Special Issue Information

Dear Colleagues,

Supercritical water oxidation (SCWO) and supercritical water gasification (SCWG) have attracted great interest from the scientific community over the past few decades. The eventual commercialization of those processes would represent a great success with regard to the promotion of new and sustainable wastewater management processes and sources of energy worldwide. The considerable potential advantages of those processes, as well as the constraints associated with its demanding operating conditions, clearly justify and support further modelling and simulation studies if we are to continue investigating all aspects that are less well-known to us to date.

The aim of this Special Issue is to gather a wide range of possibilities that modelling and simulation may offer to processes such as SCWO and SCWG. Modelling and simulation are clearly powerful tools for many purposes, being even more crucial in the case of supercritical water processes, which are difficult and expensive to be explored experimentally either at pilot, plant, or industrial scale. This Special Issue aims to provide an overview of the most recent advances in modelling and simulation in those processes in order to better understand and solve the main difficulties that have been limiting their scale-up and commercialization.

Prof. Dr. Juan Ramón Portela Miguelez
Prof. Dr. Lúcio Cardozo Filho
Prof. Dr. M. Belén García-Jarana
Prof. Dr. J. M. Abelleira-Pereira
Guest Editors

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Keywords

  • supercritical water oxidation
  • supercritical water gasification
  • modeling
  • simulation
  • scale-up
  • kinetics
  • energy recovery
  • hydrogen production
  • nutrients recovery
  • clean CO2

Published Papers (3 papers)

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Research

18 pages, 3919 KiB  
Article
Treatment of Antihypertensive and Cardiovascular Drugs in Supercritical Water: An Experimental and Modeled Approach
by Isabela M. Dias, Lucas C. Mourão, Guilherme B. M. De Souza, Jose M. Abelleira-Pereira, Julles M. Dos Santos-Junior, Antônio C. D. De Freitas, Lucio Cardozo-Filho, Christian G. Alonso and Reginaldo Guirardello
Water 2024, 16(1), 125; https://doi.org/10.3390/w16010125 - 29 Dec 2023
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Abstract
Pharmaceutical pollutants are considered emerging contaminants, representing a significant concern to the ecosystem. Thus, this study reports on the degradation of antihypertensive and cardiovascular drugs (atenolol, captopril, propranolol hydrochloride, diosmin, hesperidin, losartan potassium, hydrochlorothiazide, and trimetazidine) present in simulated wastewater through applying the [...] Read more.
Pharmaceutical pollutants are considered emerging contaminants, representing a significant concern to the ecosystem. Thus, this study reports on the degradation of antihypertensive and cardiovascular drugs (atenolol, captopril, propranolol hydrochloride, diosmin, hesperidin, losartan potassium, hydrochlorothiazide, and trimetazidine) present in simulated wastewater through applying the technology of oxidation using supercritical water (SCW). The operational parameters of the treatment process, particularly the feed flow rate, temperature, and concentration of H2O2, were assessed. A central composite design of experiments associated with differential evolution was employed in the optimization. Both liquid and gaseous phase products were submitted to physical–chemical characterization. As a result, the optimized conditions for the treatment were discovered to be a feed flow rate of 13.3 mL/min, a temperature of 600 °C, and a H2O2 oxidation coefficient of 0.65, corresponding to the oxygen stoichiometric coefficient in the carbon oxidation chemical reaction. Under optimal conditions, the total organic carbon (TOC) decreased from 332 to 25 mg/L (92.1%), and the pharmaceutical molecules underwent near-complete degradation. The physical–chemical parameters also met with the main environmental regulations for wastewater disposal. The compounds determined in the gaseous phase were CO2 (97.9%), H2 (1.3%), CH4 (0.3%), and CO (0.5%.). Additionally, a modeling thermodynamic equilibrium of the system was performed, based on the experimental data. The results revealed that SCW technology has a great potential to oxidize/degrade organic matter and can be applied to treat pharmaceutical pollutants. Full article
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17 pages, 4613 KiB  
Article
Continuous Hydrogen Production via Hydrothermal Gasification of Biodiesel Industry Wastewater: Experimental Optimization and Energy Integration Simulation
by Isabela R. Teixeira, Isabela M. Dias, Lucas C. Mourão, Laiane A. Andrade, Leandro V. Pavão, Jose M. Abelleira-Pereira, Guilherme B. M. Souza, Lucio Cardozo-Filho, Christian G. Alonso and Reginaldo Guirardello
Water 2023, 15(23), 4062; https://doi.org/10.3390/w15234062 - 23 Nov 2023
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Abstract
This study reports the continuous production of H2 from the wastewater effluent of the biodiesel industry in a medium containing water under supercritical conditions. The effects of temperature and feed flow rate on the generation of hydrogen were evaluated and optimized. At [...] Read more.
This study reports the continuous production of H2 from the wastewater effluent of the biodiesel industry in a medium containing water under supercritical conditions. The effects of temperature and feed flow rate on the generation of hydrogen were evaluated and optimized. At a temperature of 700 °C and a 17.5 mL/min feed flow, a total gas flow of 5541 NmL/min was achieved. Among all identified gases, hydrogen represented the highest molar fraction of 73%. Under optimized conditions, a H2 yield of 357 NmL/geffluent feed was observed. The experimental results indicate a significant increase in the H2 production at the highest experimented temperatures. On the other hand, the feed flow only slightly influenced the process within the assessed range but showed a tendency to increase the H2 production at the highest values. Finally, information on energy efficiency optimization and scale-up are presented, and at the same time, different designs for industrial implementation of the hydrothermal gasification process are proposed. Full article
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20 pages, 6140 KiB  
Article
Continuous Treatment of Refractory Wastewater from Research and Teaching Laboratories via Supercritical Water Oxidation–Experimental Results and Modeling
by Mariana Bisinotto Pereira, Guilherme Botelho Meireles de Souza, Isabela Milhomem Dias, Julles Mitoura dos Santos-Júnior, Antônio Carlos Daltro de Freitas, Jose M. Abelleira-Pereira, Christian Gonçalves Alonso, Lucio Cardozo-Filho and Reginaldo Guirardello
Water 2023, 15(22), 3926; https://doi.org/10.3390/w15223926 - 10 Nov 2023
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Abstract
Teaching and research laboratories generate wastes of various compositions and volumes, ranging from diluted aqueous solutions to concentrated ones, which, due to milder self-regulation waste-management policies, are carelessly discarded, with little attention given to the consequences for the environment and human health. In [...] Read more.
Teaching and research laboratories generate wastes of various compositions and volumes, ranging from diluted aqueous solutions to concentrated ones, which, due to milder self-regulation waste-management policies, are carelessly discarded, with little attention given to the consequences for the environment and human health. In this sense, the current study proposes the application of the supercritical water oxidation (SCWO) process for the treatment of complex refractory wastewater generated in research and teaching laboratories of universities. The SCWO, which uses water in conditions above its critical point (T > 647.1 K, p > 22.1 MPa), is regarded as an environmentally neutral process, uniquely adequate for the degradation of highly toxic and bio-refractory organic compounds. Initially, the wastewater samples were characterized via headspace gas chromatography coupled with mass spectrometry. Then, using a continuous tubular reactor, the selected operational parameters were optimized by a Taguchi L9 experimental design, aiming to maximize the total organic carbon reduction. Under optimized conditions—that is, temperature of 823.15 K, feed flow rate of 10 mL min−1, oxidizing ratio of 1.5 (50% excess over the oxygen stoichiometric ratio), and sample concentration of 30%—TOC, COD, and BOD reductions of 99.9%. 91.5% and 99.2% were achieved, respectively. During the treatment process, only CO2, methane, and hydrogen were identified in the gaseous phase. Furthermore, the developed methodology was applied for the treatment of wastewater samples generated in another research laboratory and a TOC reduction of 99.5% was achieved, reinforcing the process’s robustness. A thermodynamic analysis of SCWO treatment of laboratory wastewater under isothermal conditions was performed, using the Gibbs energy minimization methodology with the aid of the GAMS® 23.9.5. (General Algebraic Modeling System) software and the CONOPT 4 solver. Therefore, the results showed that SCWO could be efficiently applied for the treatment of wastewater generated by different teaching and research laboratories without the production of harmful gases and the addition of hazardous chemicals. Full article
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