Pub Date : 2025-01-01DOI: 10.1016/j.jcou.2024.103006
Weihao Li , Jiapeng Yang , Ming Sun , Fengxia Xu , Yan Zhao , Handuo Xia
Foam concrete, as a common road fill material, has long been widely studied. This paper examined the compressive strength, water absorption rate, freeze-thaw resistance, Young's modulus, erosion resistance, and thermal conductivity of foam concrete with various densities and sludge contents. SEM and XRD images were utilized to study the impact of different sludge levels on hydration products. Environmental impacts were analyzed using life cycle assessment, and the optimal mix ratios were determined using the TOPSIS method. Results showed that incorporating a small amount of sludge (10 %) does not significantly impact the performance of foam concrete and can even slightly enhance compressive strength at a density of 800 kg/m3. The addition of sludge altered the internal pore structure, reduced thermal conductivity, decreased freeze-thaw resistance and Young's modulus, but improved erosion resistance and promoted the formation of AFt and AFm. Foam concrete with a density of 800 kg/m3 and 10 % sludge content exhibited the best overall performance. Substituting sludge for cement in foam concrete production effectively reduces carbon emissions.
{"title":"A sludge-modified foam concrete for road fill material: Performance evaluation and carbon footprint analysis","authors":"Weihao Li , Jiapeng Yang , Ming Sun , Fengxia Xu , Yan Zhao , Handuo Xia","doi":"10.1016/j.jcou.2024.103006","DOIUrl":"10.1016/j.jcou.2024.103006","url":null,"abstract":"<div><div>Foam concrete, as a common road fill material, has long been widely studied. This paper examined the compressive strength, water absorption rate, freeze-thaw resistance, Young's modulus, erosion resistance, and thermal conductivity of foam concrete with various densities and sludge contents. SEM and XRD images were utilized to study the impact of different sludge levels on hydration products. Environmental impacts were analyzed using life cycle assessment, and the optimal mix ratios were determined using the TOPSIS method. Results showed that incorporating a small amount of sludge (10 %) does not significantly impact the performance of foam concrete and can even slightly enhance compressive strength at a density of 800 kg/m<sup>3</sup>. The addition of sludge altered the internal pore structure, reduced thermal conductivity, decreased freeze-thaw resistance and Young's modulus, but improved erosion resistance and promoted the formation of AFt and AFm. Foam concrete with a density of 800 kg/m<sup>3</sup> and 10 % sludge content exhibited the best overall performance. Substituting sludge for cement in foam concrete production effectively reduces carbon emissions.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"91 ","pages":"Article 103006"},"PeriodicalIF":7.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143176987","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-01DOI: 10.1016/j.jcou.2024.102999
Yiming Wang , Wensheng Wei , Yuxin Wang , Guangwen Xu , Jinggang Zhao , Lei Shi
In this study, a series of hydroxy-functionalized quaternary ammonium salt catalysts, i.e., NEt3(HE)Br, NEt2(HE)2Br, NEt1(HE)3Br, and N(HE)4Br, were successfully prepared by quantitatively grafting hydrogen-bond donors (HBDs) as electrophilic sites on quaternary ammonium salts and then used to catalyze the cycloaddition of propylene oxide (PO) and carbon dioxide (CO2). The aim was to reveal the effects of different amounts of hydroxy-functionalized quaternary ammonium salts on their catalytic activities. The synergistic catalytic effect of NEt3(HE)Br and a biomass-based catalytic system (NEt3(HE)Br/Bio) on the cycloaddition reaction was systematically studied, and the influence mechanism of hydroxy-rich biomass on the cycloaddition reaction was elucidated. The promoting effects of the hydroxyl-group content, position and connection structure in different alcohol additives on the CO2 cycloaddition reaction were further investigated and the results demonstrated that when the additive molecule contains an appropriate number of ortho-hydroxyl groups and these hydroxyl groups are connected to groups with strong electron-withdrawing ability and small steric hindrance, the cycloaddition efficiency between PO and CO₂ can be significantly enhanced. The reason is that these hydroxyl groups not only provide more hydrogen bonds, enhancing the intermolecular interactions, but also help to stabilize the transition state of the reaction. Notably, when 0.48 g of NEt3(HE)Br was mixed with 0.48 g of cellulose as HBDs to catalyze the cycloaddition reaction of CO2 and PO, PO conversion reached 99.34 % within 2 h, exceeding that obtained with the catalytic reaction system without HBDs. In addition, the NEt3(HE)Br/cellulose catalytic system was demonstrated to be universal for catalyzing the cycloaddition reaction of different epoxides and CO2. This article provides theoretical guidance and new inspirations for the efficient utilization of hydroxy-containing biomass materials in CO2 conversion.
{"title":"Promotion mechanism of hydroxyl groups in catalyzing CO2 cycloaddition","authors":"Yiming Wang , Wensheng Wei , Yuxin Wang , Guangwen Xu , Jinggang Zhao , Lei Shi","doi":"10.1016/j.jcou.2024.102999","DOIUrl":"10.1016/j.jcou.2024.102999","url":null,"abstract":"<div><div>In this study, a series of hydroxy-functionalized quaternary ammonium salt catalysts, i.e., NEt<sub>3</sub>(HE)Br, NEt<sub>2</sub>(HE)<sub>2</sub>Br, NEt<sub>1</sub>(HE)<sub>3</sub>Br, and N(HE)<sub>4</sub>Br, were successfully prepared by quantitatively grafting hydrogen-bond donors (HBDs) as electrophilic sites on quaternary ammonium salts and then used to catalyze the cycloaddition of propylene oxide (PO) and carbon dioxide (CO<sub>2</sub>). The aim was to reveal the effects of different amounts of hydroxy-functionalized quaternary ammonium salts on their catalytic activities. The synergistic catalytic effect of NEt<sub>3</sub>(HE)Br and a biomass-based catalytic system (NEt<sub>3</sub>(HE)Br/Bio) on the cycloaddition reaction was systematically studied, and the influence mechanism of hydroxy-rich biomass on the cycloaddition reaction was elucidated. The promoting effects of the hydroxyl-group content, position and connection structure in different alcohol additives on the CO<sub>2</sub> cycloaddition reaction were further investigated and the results demonstrated that when the additive molecule contains an appropriate number of ortho-hydroxyl groups and these hydroxyl groups are connected to groups with strong electron-withdrawing ability and small steric hindrance, the cycloaddition efficiency between PO and CO₂ can be significantly enhanced. The reason is that these hydroxyl groups not only provide more hydrogen bonds, enhancing the intermolecular interactions, but also help to stabilize the transition state of the reaction. Notably, when 0.48 g of NEt<sub>3</sub>(HE)Br was mixed with 0.48 g of cellulose as HBDs to catalyze the cycloaddition reaction of CO<sub>2</sub> and PO, PO conversion reached 99.34 % within 2 h, exceeding that obtained with the catalytic reaction system without HBDs. In addition, the NEt<sub>3</sub>(HE)Br/cellulose catalytic system was demonstrated to be universal for catalyzing the cycloaddition reaction of different epoxides and CO<sub>2</sub>. This article provides theoretical guidance and new inspirations for the efficient utilization of hydroxy-containing biomass materials in CO<sub>2</sub> conversion.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"91 ","pages":"Article 102999"},"PeriodicalIF":7.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177104","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-01DOI: 10.1016/j.jcou.2024.103010
Zihao Song , Rui Chen , Tianyu Wang , Haoliang Wu
Reactive magnesium oxide (MgO) cement (RMC) presents a promising approach to reducing CO2 emissions and mitigating environmental impacts in cement production. Owing to its capacity to form a durable, high-strength matrix, RMC is particularly suitable for producing Engineered Cementitious Composites (ECC) with enhanced structural integrity. This study leveraged RMC’s high carbonation potential to assess its influence on the sustainability and mechanical performance of carbonated MgO-based ECC. Specifically, the effects of varying MgO content on mechanical properties, crack patterns, and microstructure were investigated across six mix designs, with MgO dosages ranging from 40 % to 70 % of the binder, under both standard and accelerated carbonation curing conditions. Results indicated that higher MgO dosages improved compressive and flexural strengths, with CM0.7 (70 % MgO) achieving a compressive strength increase from 30.02 MPa to 63.62 MPa over 28 days. Microstructural analyses via SEM-EDS and XRD revealed carbonation-induced densification, enhancing crack control and fiber-matrix bonding. The study concludes that increasing MgO content enhances both the sustainability and mechanical resilience of carbonated MgO-based ECC, though optimal dosing is necessary to balance strength gains with dimensional stability. These findings underscore the potential of carbonated MgO-based ECC as an environmentally favorable option for sustainable construction applications.
{"title":"Synergistic effects of CO2 sequestration on mechanical, microstructural, and environmental performance in carbonated MgO-based ECC","authors":"Zihao Song , Rui Chen , Tianyu Wang , Haoliang Wu","doi":"10.1016/j.jcou.2024.103010","DOIUrl":"10.1016/j.jcou.2024.103010","url":null,"abstract":"<div><div>Reactive magnesium oxide (MgO) cement (RMC) presents a promising approach to reducing CO<sub>2</sub> emissions and mitigating environmental impacts in cement production. Owing to its capacity to form a durable, high-strength matrix, RMC is particularly suitable for producing Engineered Cementitious Composites (ECC) with enhanced structural integrity. This study leveraged RMC’s high carbonation potential to assess its influence on the sustainability and mechanical performance of carbonated MgO-based ECC. Specifically, the effects of varying MgO content on mechanical properties, crack patterns, and microstructure were investigated across six mix designs, with MgO dosages ranging from 40 % to 70 % of the binder, under both standard and accelerated carbonation curing conditions. Results indicated that higher MgO dosages improved compressive and flexural strengths, with CM0.7 (70 % MgO) achieving a compressive strength increase from 30.02 MPa to 63.62 MPa over 28 days. Microstructural analyses via SEM-EDS and XRD revealed carbonation-induced densification, enhancing crack control and fiber-matrix bonding. The study concludes that increasing MgO content enhances both the sustainability and mechanical resilience of carbonated MgO-based ECC, though optimal dosing is necessary to balance strength gains with dimensional stability. These findings underscore the potential of carbonated MgO-based ECC as an environmentally favorable option for sustainable construction applications.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"91 ","pages":"Article 103010"},"PeriodicalIF":7.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178102","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-01DOI: 10.1016/j.jcou.2024.103005
Wander Y. Perez-Sena , Fabrizio Ciccarelli , Kari Eränen , Martino Di Serio , Vincenzo Russo , Tapio Salmi
The conversion of CO2 into value-added cyclic carbonates via cycloaddition to bio-derived epoxides presents a sustainable approach for CO2 utilization. However, the production of cyclic carbonates from bio-sources such as epoxidized vegetable oils (EVOs) have significant challenges due to the low reactivity of CO2 and the steric hindrance of internal epoxides in these bulky substrates. Consequently, the majority of systems for CO2 fixation to bio-based epoxides rely on homogeneous catalysis. This study investigated the conversion of epoxidized methyl oleate, a model compound for EVOs, into its corresponding cyclic carbonate using heterogeneous 4-pyrrolidinopyridine-based catalysts. The influence of various catalytic parameters, such as the halide counter anions (Cl, Br, I) and incorporated metal Lewis acid centra, was explored within the catalyst. Among the halide counter anions, bromide exhibited a superior performance, achieving 65 % conversion and 59 % cyclic carbonate yield by the end of the experiment, while the effect of various metal centra was less pronounced, with an overall improvement in the cyclic carbonate yield of less than 10 % compared to the metal-free catalyst. A comprehensive study of reaction parameters, including the temperature (100–170°C), the CO2 pressure (20–40 bar), and the catalyst loading (2.9–10.7 wt%), was conducted in a laboratory-scale autoclave reactor to elucidate the behavior of the reaction system.
{"title":"A pathway to cyclic carbonates: Cycloaddition of carbon dioxide to epoxidized methyl oleate on grafted heterogeneous catalysts","authors":"Wander Y. Perez-Sena , Fabrizio Ciccarelli , Kari Eränen , Martino Di Serio , Vincenzo Russo , Tapio Salmi","doi":"10.1016/j.jcou.2024.103005","DOIUrl":"10.1016/j.jcou.2024.103005","url":null,"abstract":"<div><div>The conversion of CO<sub>2</sub> into value-added cyclic carbonates via cycloaddition to bio-derived epoxides presents a sustainable approach for CO<sub>2</sub> utilization. However, the production of cyclic carbonates from bio-sources such as epoxidized vegetable oils (EVOs) have significant challenges due to the low reactivity of CO<sub>2</sub> and the steric hindrance of internal epoxides in these bulky substrates. Consequently, the majority of systems for CO<sub>2</sub> fixation to bio-based epoxides rely on homogeneous catalysis. This study investigated the conversion of epoxidized methyl oleate, a model compound for EVOs, into its corresponding cyclic carbonate using heterogeneous 4-pyrrolidinopyridine-based catalysts. The influence of various catalytic parameters, such as the halide counter anions (Cl, Br, I) and incorporated metal Lewis acid centra, was explored within the catalyst. Among the halide counter anions, bromide exhibited a superior performance, achieving 65 % conversion and 59 % cyclic carbonate yield by the end of the experiment, while the effect of various metal centra was less pronounced, with an overall improvement in the cyclic carbonate yield of less than 10 % compared to the metal-free catalyst. A comprehensive study of reaction parameters, including the temperature (100–170°C), the CO<sub>2</sub> pressure (20–40 bar), and the catalyst loading (2.9–10.7 wt%), was conducted in a laboratory-scale autoclave reactor to elucidate the behavior of the reaction system.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"91 ","pages":"Article 103005"},"PeriodicalIF":7.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177108","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-01DOI: 10.1016/j.jcou.2024.103002
Tianhui Fan , Siyu Shen , Chun Yat (Benjamin) Sit , Paul J.A. Kenis , Andrew Chapman
Technological solutions to address climate change are coalescing around renewable energy deployment. Yet, the deployment of renewables alone may not be sufficient to restrict temperature increases in line with Paris Agreement targets. The emergence of carbon negative technologies to bridge this shortfall is needed and expected to overcome this gap. Among these technologies, direct air capture (DAC) is being deployed at multiple scales using various approaches. This study investigates membrane-based DAC integrated with subsequent carbon dioxide to carbon fuel conversion, i.e., DAC with utilization (DAC-U). The DAC-U evaluation is undertaken holistically, beginning with a cradle-to-grave life cycle assessment, followed by economic feasibility scenario analysis and social acceptability analysis to establish acceptable deployment pricing and necessary policy interventions. This study reveals that, although the DAC-U represents a carbon negative capable technology with positive lifestyle and environmental outcomes, high capital costs present a significant barrier to deployment. To overcome this barrier, a robust policy regime including subsidies or fuel credits may be necessary. Further technological innovation and efficiency gains will also close this gap, meaning that the membrane-based DAC-U concept may play a role in achieving carbon neutrality goals in the near future.
{"title":"Environmental, economic and social trade-offs of membrane-based direct air capture technologies integrated with CO2 conversion using life cycle assessment","authors":"Tianhui Fan , Siyu Shen , Chun Yat (Benjamin) Sit , Paul J.A. Kenis , Andrew Chapman","doi":"10.1016/j.jcou.2024.103002","DOIUrl":"10.1016/j.jcou.2024.103002","url":null,"abstract":"<div><div>Technological solutions to address climate change are coalescing around renewable energy deployment. Yet, the deployment of renewables alone may not be sufficient to restrict temperature increases in line with Paris Agreement targets. The emergence of carbon negative technologies to bridge this shortfall is needed and expected to overcome this gap. Among these technologies, direct air capture (DAC) is being deployed at multiple scales using various approaches. This study investigates membrane-based DAC integrated with subsequent carbon dioxide to carbon fuel conversion, <em>i.e.</em>, DAC with utilization (DAC-U). The DAC-U evaluation is undertaken holistically, beginning with a cradle-to-grave life cycle assessment, followed by economic feasibility scenario analysis and social acceptability analysis to establish acceptable deployment pricing and necessary policy interventions. This study reveals that, although the DAC-U represents a carbon negative capable technology with positive lifestyle and environmental outcomes, high capital costs present a significant barrier to deployment. To overcome this barrier, a robust policy regime including subsidies or fuel credits may be necessary. Further technological innovation and efficiency gains will also close this gap, meaning that the membrane-based DAC-U concept may play a role in achieving carbon neutrality goals in the near future.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"91 ","pages":"Article 103002"},"PeriodicalIF":7.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177102","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-01DOI: 10.1016/j.jcou.2024.103003
Stefania Mottola , Gianluca Viscusi , Gianmaria Oliva , Giovanni Vigliotta , Stefano Cardea , Giuliana Gorrasi , Iolanda De Marco
In this work, pectin aerogels loaded with zinc oxide (ZnO) were produced for a possible application in food packaging. Using a green synthesis procedure, ZnO nanoparticles were obtained via beetroot extract as a reducing, capping, and stabilizing agent; the obtained ZnO particles, with an average size of 300 nm, were loaded into pectin/alginate-based aerogels. Supercritical drying was used to produce the biopolymers-based aerogels, which were initially formulated with different polymer concentrations (2 wt% and 4 wt%) and various ratios between pectin and alginate (9:1, 7:3, 1:1) to identify the optimal configuration that would guarantee a balance between strength and morphology, resulting in better properties in the final structure. The aerogels enriched with different ZnO percentages (5 %, 10 %, and 15 %) were later produced. The aerogels showed a porous structure with uniform pore size distribution, influenced by the ZnO loading. The liquids’ absorption test of the samples assessed that higher concentrations of ZnO could reduce the available surface area, limiting the aerogels’ absorption capacity. The potent antimicrobial activity of ZnO and pectin/alginate aerogels against the non-pathogenic Escherichia coli and the pathogenic Staphylococcus aureus strains was demonstrated using a minimum lethal dose, highlighting the possibility of employing such materials in food packaging.
{"title":"Pectin/alginate aerogel containing ZnO produced from beetroot extract mediated green synthesis for potential applications in food packaging","authors":"Stefania Mottola , Gianluca Viscusi , Gianmaria Oliva , Giovanni Vigliotta , Stefano Cardea , Giuliana Gorrasi , Iolanda De Marco","doi":"10.1016/j.jcou.2024.103003","DOIUrl":"10.1016/j.jcou.2024.103003","url":null,"abstract":"<div><div>In this work, pectin aerogels loaded with zinc oxide (ZnO) were produced for a possible application in food packaging. Using a green synthesis procedure, ZnO nanoparticles were obtained via beetroot extract as a reducing, capping, and stabilizing agent; the obtained ZnO particles, with an average size of 300 nm, were loaded into pectin/alginate-based aerogels. Supercritical drying was used to produce the biopolymers-based aerogels, which were initially formulated with different polymer concentrations (2 wt% and 4 wt%) and various ratios between pectin and alginate (9:1, 7:3, 1:1) to identify the optimal configuration that would guarantee a balance between strength and morphology, resulting in better properties in the final structure. The aerogels enriched with different ZnO percentages (5 %, 10 %, and 15 %) were later produced. The aerogels showed a porous structure with uniform pore size distribution, influenced by the ZnO loading. The liquids’ absorption test of the samples assessed that higher concentrations of ZnO could reduce the available surface area, limiting the aerogels’ absorption capacity. The potent antimicrobial activity of ZnO and pectin/alginate aerogels against the non-pathogenic <em>Escherichia coli</em> and the pathogenic <em>Staphylococcus aureus</em> strains was demonstrated using a minimum lethal dose, highlighting the possibility of employing such materials in food packaging.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"91 ","pages":"Article 103003"},"PeriodicalIF":7.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In order to micro and Nano sizing a drug via supercritical fluid technology, it is necessary to obtain its solubility in various ranges of pressures and temperatures. For this purpose, solubility of Niclosamide piperazine, in supercritical carbon dioxide (SC-CO2) was measured by a new static method, for the first time. The measurements were performed at various circumstances, i.e. temperatures = 308, 318, 328 and 338 K and pressures = 12–27 MPa. The obtained results indicate that pressure significantly influences the solubility of Niclosamide piperazine, with a measured solubility ranging from 0.77 × 10−7 to 13.60 × 10−7 in mole fraction. To study theoretically the solubility of Niclosamide piperazine, the obtained results are modeled using nine semi-empirical equations i.e. Garlapati-Madras, Chrastil, Kumar-Johnston, Sodeifian et al. (models I-II), Bartle et al., Bian et al., Sung-Shim, Mendez-Santiago-Teja and Peng-Robinson EoS with van der Waals mixing rule. Among which the Bian et al., model and Peng-Robinson EoS showed the minimum AARD% of about 4.45 % (corresponding corrected Akaike Information Criterion is −704.09) and 7.54 % (corresponding corrected Akaike Information Criterion is −699.24), respectively. Finally, enthalpies for the binary mixture of Niclosamide piperazine-supercritical carbon dioxide binary system has been determined, for the first time.
{"title":"Niclosamide piperazine solubility in supercritical CO2 green solvent: A comprehensive experimental and modeling investigation","authors":"Gholamhossein Sodeifian , Hamidreza Bagheri , Farnoush Masihpour , Negar Rajaei , Maryam Arbab Nooshabadi","doi":"10.1016/j.jcou.2024.102995","DOIUrl":"10.1016/j.jcou.2024.102995","url":null,"abstract":"<div><div>In order to micro and Nano sizing a drug via supercritical fluid technology, it is necessary to obtain its solubility in various ranges of pressures and temperatures. For this purpose, solubility of <em>Niclosamide piperazine</em>, in supercritical carbon dioxide (SC-CO<sub>2</sub>) was measured by a new static method, for the first time. The measurements were performed at various circumstances, i.e. temperatures = 308, 318, 328 and 338 K and pressures = 12–27 MPa. The obtained results indicate that pressure significantly influences the solubility of <em>Niclosamide piperazine</em>, with a measured solubility ranging from 0.77 × 10<sup>−7</sup> to 13.60 × 10<sup>−7</sup> in mole fraction. To study theoretically the solubility of <em>Niclosamide piperazine</em>, the obtained results are modeled using nine semi-empirical equations i.e. Garlapati-Madras, Chrastil, Kumar-Johnston, Sodeifian et al. (models I-II), Bartle et al., Bian et al., Sung-Shim, Mendez-Santiago-Teja and Peng-Robinson EoS with van der Waals mixing rule. Among which the Bian et al., model and Peng-Robinson EoS showed the minimum AARD% of about 4.45 % (corresponding corrected Akaike Information Criterion is −704.09) and 7.54 % (corresponding corrected Akaike Information Criterion is −699.24), respectively. Finally, enthalpies for the binary mixture of <em>Niclosamide piperazine</em>-supercritical carbon dioxide binary system has been determined, for the first time.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"91 ","pages":"Article 102995"},"PeriodicalIF":7.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177101","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-01DOI: 10.1016/j.jcou.2024.103016
Diana Murillo-Criado , Fernando Aguilar-Galindo , Isabel Serrano , Miguel A. Gonzalez , Emilia Tojo , Inmaculada Suárez , Baudilio Coto , Maria Jose Tenorio
The reduction of atmospheric carbon dioxide (CO₂) levels is contingent upon the implementation of strategies such as the curtailment of fossil fuel usage, the adoption of renewable energy sources, and the utilization of CO₂ capture and utilization technologies. Although direct air capture (DAC) presents a significant opportunity for global mitigation, industrial efforts have primarily concentrated on pre-combustion, oxyfuel, and post-combustion capture methods to enhance environmental sustainability. Nevertheless, the economic viability of CO₂ reuse remains a significant concern, and the development of innovative solutions is imperative. In this study, the influence of the carboxylate anion on CO2 absorption process using imidazolium-derived ionic liquids (ILs) is compared. 1-Butyl-3-methylimidazolium formate ([BMIm][HCOO]), 1-butyl-3-methylimidazolium acetate ([BMIm][OAc]), and 1-butyl-3-methylimidazolium propionate ([BMIm][C3H5OO]) have been analyzed. The efficacy of the capture process was assessed by quantifying the formation of an IL-CO₂ adduct using nuclear magnetic resonance (NMR) and attenuated total reflection infrared spectroscopy (ATR-IR). Furthermore, this work studies, using Density Functional Theory (DFT) and COSMO modelling, the difference in the spontaneity of the proton transfer from the cation [BMIm]+ to the carboxylate anions of the ionic liquids used in CO2 absorption process. Based on experimental and modelling data, [BMIm][OAc] was identified as the optimal IL candidate, presents a CO2 molar fraction absorbed at 30 °C and 1 bar of 0.203, compared to 0.083 for [BMIm][HCOO] and 0.190 for [BMIm][C3H5OO]. Moreover, theoretical simulations support these results with the calculation of the acid deprotonation equilibrium constants with the highest value being obtained for [BMIm][OAc].
{"title":"Influence of the carboxylate anion on the CO2 absorption mechanism using based-imidazolium ionic liquids","authors":"Diana Murillo-Criado , Fernando Aguilar-Galindo , Isabel Serrano , Miguel A. Gonzalez , Emilia Tojo , Inmaculada Suárez , Baudilio Coto , Maria Jose Tenorio","doi":"10.1016/j.jcou.2024.103016","DOIUrl":"10.1016/j.jcou.2024.103016","url":null,"abstract":"<div><div>The reduction of atmospheric carbon dioxide (CO₂) levels is contingent upon the implementation of strategies such as the curtailment of fossil fuel usage, the adoption of renewable energy sources, and the utilization of CO₂ capture and utilization technologies. Although direct air capture (DAC) presents a significant opportunity for global mitigation, industrial efforts have primarily concentrated on pre-combustion, oxyfuel, and post-combustion capture methods to enhance environmental sustainability. Nevertheless, the economic viability of CO₂ reuse remains a significant concern, and the development of innovative solutions is imperative. In this study, the influence of the carboxylate anion on CO<sub>2</sub> absorption process using imidazolium-derived ionic liquids (ILs) is compared. 1-Butyl-3-methylimidazolium formate ([BMIm][HCOO]), 1-butyl-3-methylimidazolium acetate ([BMIm][OAc]), and 1-butyl-3-methylimidazolium propionate ([BMIm][C<sub>3</sub>H<sub>5</sub>OO]) have been analyzed. The efficacy of the capture process was assessed by quantifying the formation of an IL-CO₂ adduct using nuclear magnetic resonance (NMR) and attenuated total reflection infrared spectroscopy (ATR-IR). Furthermore, this work studies, using Density Functional Theory (DFT) and COSMO modelling, the difference in the spontaneity of the proton transfer from the cation [BMIm]<sup>+</sup> to the carboxylate anions of the ionic liquids used in CO<sub>2</sub> absorption process. Based on experimental and modelling data, [BMIm][OAc] was identified as the optimal IL candidate, presents a CO<sub>2</sub> molar fraction absorbed at 30 °C and 1 bar of 0.203, compared to 0.083 for [BMIm][HCOO] and 0.190 for [BMIm][C<sub>3</sub>H<sub>5</sub>OO]. Moreover, theoretical simulations support these results with the calculation of the acid deprotonation equilibrium constants with the highest value being obtained for [BMIm][OAc].</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"91 ","pages":"Article 103016"},"PeriodicalIF":7.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143176989","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-01DOI: 10.1016/j.jcou.2024.103011
Sara Payamifar, Ahmad Poursattar Marjani
Carbon fixation is a vital chemical and biological methodology where carbon dioxide (CO2) from the environment is altered into organic materials. This process creates the basis of the carbon cycle. It plays a significant role in maintaining Earth’s life and adjusting its climate. Cyclic carbonates are best known as multipurpose compounds and have broad utility in pharmaceutical construction and producing multiple fine chemicals. The cycloaddition of CO2 and epoxide to create cyclic carbonates is regarded as one of the most hopeful CO2 transformations due to its completely non-toxicity, economical, and much atomic economy technical routes for the employment of CO2. However, utilizing the highly chemically stable CO2 requires high bond cleavage energy of the CO bond. Therefore, it is crucial to design and develop appropriate catalysts for the chemical fixation of CO2. Recently, employing β-cyclodextrin (β-CD) as a catalyst has dramatically improved due to unique properties like low-price, available, non-toxic, stable, biodegradable, renewable, green, eco-friendly, and the ability to create inclusion complexes. This investigation studies the preparation of cyclic carbonates utilizing a β-CD-based catalyst system via CO2 molecular, which profoundly analyzes the research advancement of recent years. This review helps scientists to use contemporary improvements and, therefore, may furnish several beneficial visions for future studies on the construction of cyclic carbonates utilizing CO2 as the feedstock. It will deliver a helpful reference and directory for researchers to progress better.
{"title":"A review of β-cyclodextrin-based catalysts system in the chemical fixation of carbon dioxide","authors":"Sara Payamifar, Ahmad Poursattar Marjani","doi":"10.1016/j.jcou.2024.103011","DOIUrl":"10.1016/j.jcou.2024.103011","url":null,"abstract":"<div><div>Carbon fixation is a vital chemical and biological methodology where carbon dioxide (CO<sub>2</sub>) from the environment is altered into organic materials. This process creates the basis of the carbon cycle. It plays a significant role in maintaining Earth’s life and adjusting its climate. Cyclic carbonates are best known as multipurpose compounds and have broad utility in pharmaceutical construction and producing multiple fine chemicals. The cycloaddition of CO<sub>2</sub> and epoxide to create cyclic carbonates is regarded as one of the most hopeful CO<sub>2</sub> transformations due to its completely non-toxicity, economical, and much atomic economy technical routes for the employment of CO<sub>2</sub>. However, utilizing the highly chemically stable CO<sub>2</sub> requires high bond cleavage energy of the C<img>O bond. Therefore, it is crucial to design and develop appropriate catalysts for the chemical fixation of CO<sub>2</sub>. Recently, employing β-cyclodextrin (β-CD) as a catalyst has dramatically improved due to unique properties like low-price, available, non-toxic, stable, biodegradable, renewable, green, eco-friendly, and the ability to create inclusion complexes. This investigation studies the preparation of cyclic carbonates utilizing a β-CD-based catalyst system via CO<sub>2</sub> molecular, which profoundly analyzes the research advancement of recent years. This review helps scientists to use contemporary improvements and, therefore, may furnish several beneficial visions for future studies on the construction of cyclic carbonates utilizing CO<sub>2</sub> as the feedstock. It will deliver a helpful reference and directory for researchers to progress better.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"91 ","pages":"Article 103011"},"PeriodicalIF":7.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177100","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-01DOI: 10.1016/j.jcou.2024.103007
Taja Žitek Makoter , Petra Kotnik , Teo Makoter , Željko Knez , Maša Knez Marevci
Cannabinoids are the main active ingredients of Cannabis sativa L., obtained by a suitable extraction method and decarboxylation, in which the acid forms of the cannabinoids are converted into active forms. Supercritical CO2 extraction method and decarboxylation process were optimized for 7 cannabinoids (CBD, CBDA, THC, THCA, CBGA, CBN and CBC). The optimal extraction conditions for all cannabinoids were determined at a temperature of 60 °C and a pressure of 300 bar to 550 bar. At higher temperatures and reaction times, a significant depletion of neutral cannabinoids was observed. The optimal conditions of the decarboxylation process varied depending on the component. For the CBD component, which could be measured in the highest concentrations (560 mg/g), the optimal conditions were 140 °C and 10 min. The study can be an important model for predicting the behavior of cannabinoids under certain parameters.
{"title":"Optimization of the supercritical extraction and decarboxylation process of industrial hemp","authors":"Taja Žitek Makoter , Petra Kotnik , Teo Makoter , Željko Knez , Maša Knez Marevci","doi":"10.1016/j.jcou.2024.103007","DOIUrl":"10.1016/j.jcou.2024.103007","url":null,"abstract":"<div><div>Cannabinoids are the main active ingredients of <em>Cannabis sativa</em> L., obtained by a suitable extraction method and decarboxylation, in which the acid forms of the cannabinoids are converted into active forms. Supercritical CO<sub>2</sub> extraction method and decarboxylation process were optimized for 7 cannabinoids (CBD, CBDA, THC, THCA, CBGA, CBN and CBC). The optimal extraction conditions for all cannabinoids were determined at a temperature of 60 °C and a pressure of 300 bar to 550 bar. At higher temperatures and reaction times, a significant depletion of neutral cannabinoids was observed. The optimal conditions of the decarboxylation process varied depending on the component. For the CBD component, which could be measured in the highest concentrations (560 mg/g), the optimal conditions were 140 °C and 10 min. The study can be an important model for predicting the behavior of cannabinoids under certain parameters.</div></div>","PeriodicalId":350,"journal":{"name":"Journal of CO2 Utilization","volume":"91 ","pages":"Article 103007"},"PeriodicalIF":7.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177109","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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