Pub Date : 2024-11-21DOI: 10.1021/acs.iecr.4c01832
Bharath Ravikumar, Ioannis K. Karathanassis, Timothy Smith, Manolis Gavaises
A comparative assessment of the thermal properties and heat transfer coefficients achieved by viscoelastic nanofluids suitable for immersion cooling is presented, with the candidate samples exhibiting distinct differences based on the nanoparticle chemistry and shape. Molecular dynamics simulations of different nanoparticles such as copper nanosphere, two-dimensional pristine graphene, and single-walled carbon nanotube (CNT) dispersed in PAO-2 of concentrations of approximately equal to 2.6% by weight are performed in the present investigation. While carbon-based nanoparticles increase the specific heat capacity of the nanofluids, copper-based nanofluids show a decrease in the corresponding values. Moreover, the heat conduction in copper-based nanofluids is dependent on the higher degree of phonon density of states (DOS) matching between the copper and solvent atoms, whereas the high intrinsic thermal conductivity of graphene and CNT compensates for the lower degree of DOS matching. The addition of an OCP polymer chain to impart viscoelasticity in the nanofluids exhibits a heat transfer coefficient enhancement of more than 80% during Couette flow as a result of chain expansion, indicating their suitability for immersive-cooling applications.
{"title":"Atomistic Investigation of Viscoelastic Nanofluids as Heat Transfer Liquids for Immersive-Cooling Applications","authors":"Bharath Ravikumar, Ioannis K. Karathanassis, Timothy Smith, Manolis Gavaises","doi":"10.1021/acs.iecr.4c01832","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c01832","url":null,"abstract":"A comparative assessment of the thermal properties and heat transfer coefficients achieved by viscoelastic nanofluids suitable for immersion cooling is presented, with the candidate samples exhibiting distinct differences based on the nanoparticle chemistry and shape. Molecular dynamics simulations of different nanoparticles such as copper nanosphere, two-dimensional pristine graphene, and single-walled carbon nanotube (CNT) dispersed in PAO-2 of concentrations of approximately equal to 2.6% by weight are performed in the present investigation. While carbon-based nanoparticles increase the specific heat capacity of the nanofluids, copper-based nanofluids show a decrease in the corresponding values. Moreover, the heat conduction in copper-based nanofluids is dependent on the higher degree of phonon density of states (DOS) matching between the copper and solvent atoms, whereas the high intrinsic thermal conductivity of graphene and CNT compensates for the lower degree of DOS matching. The addition of an OCP polymer chain to impart viscoelasticity in the nanofluids exhibits a heat transfer coefficient enhancement of more than 80% during Couette flow as a result of chain expansion, indicating their suitability for immersive-cooling applications.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"7 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142684898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-21DOI: 10.1021/acs.iecr.4c02965
Joël Reignier, Françoise Méchin, Alexandru Sarbu
This study investigates the effect of trimerization catalyst (mainly composed of potassium ethyl hexanoate) content (0.5–6 pphp) on the kinetics, chemical properties, and cellular morphology of poly(urethane-isocyanurate) rigid (PIR) foams. Increasing the trimerization catalyst content was found to accelerate the foaming process since all its characteristic times (cream time, gel time and tack-free time) were found to decrease (Δtgel ∼ −85%). Increasing the trimerization catalyst content was also found to significantly increase the maximum temperature reached during foaming, from 122 to 162 °C. ATR-FTIR spectroscopy analysis of the foam samples demonstrated that increasing the trimerization catalyst level significantly increased the isocyanurate content of the PIR matrix, which corroborated the reduction of nonreacted isocyanate. Accelerating the chemical reactions was also found to decrease the foam density and the cell height significantly (Δρf ∼ −18% and Δh ∼ −47%, respectively), thus increasing the cell population density by more than a factor of 15 through the reduction of cell coarsening and Oswald ripening. Open cell content was kept very low with a value under 4% for all catalyst contents.
{"title":"How Increasing Amounts of Trimerization Catalyst Impact the Formation, Isocyanurate Content, and Microstructure of Poly(urethane-isocyanurate) Rigid Foams","authors":"Joël Reignier, Françoise Méchin, Alexandru Sarbu","doi":"10.1021/acs.iecr.4c02965","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02965","url":null,"abstract":"This study investigates the effect of trimerization catalyst (mainly composed of potassium ethyl hexanoate) content (0.5–6 pphp) on the kinetics, chemical properties, and cellular morphology of poly(urethane-isocyanurate) rigid (PIR) foams. Increasing the trimerization catalyst content was found to accelerate the foaming process since all its characteristic times (cream time, gel time and tack-free time) were found to decrease (Δ<i>t</i><sub>gel</sub> ∼ −85%). Increasing the trimerization catalyst content was also found to significantly increase the maximum temperature reached during foaming, from 122 to 162 °C. ATR-FTIR spectroscopy analysis of the foam samples demonstrated that increasing the trimerization catalyst level significantly increased the isocyanurate content of the PIR matrix, which corroborated the reduction of nonreacted isocyanate. Accelerating the chemical reactions was also found to decrease the foam density and the cell height significantly (Δρ<sub>f</sub> ∼ −18% and Δ<i>h</i> ∼ −47%, respectively), thus increasing the cell population density by more than a factor of 15 through the reduction of cell coarsening and Oswald ripening. Open cell content was kept very low with a value under 4% for all catalyst contents.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"2 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142684902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-21DOI: 10.1021/acs.iecr.4c02646
Carlos Rodrigo Caceres-Barrera, Eduardo Sánchez-Ramírez, Maricruz Juárez-García, Heriberto Alcocer-García, Juan Gabriel Segovia-Hernández
The current dependence on fossil fuels to produce fuels and chemicals leads to resource depletion and environmental pollution. A promising alternative is to convert lignocellulosic biomass into high-value products through biorefineries, as biofuel production remains unprofitable. This study designs and optimizes a multiproduct biorefinery using corn stover, with sections for pretreatment, levulinic acid and γ-valerolactone production, and furfural and hydroxymethylfurfural production. Product flows are determined by sugar sent to each section and its direct impact on process performance. Three preset scenarios and one open search for optimal design were explored, all optimized with sustainability indicators. Scenario four was the optimum, producing primarily hydroxymethylfurfural with a total annual cost of 2.73 × 107 USD/year, an environmental impact of 5.62 × 106 points/year, and an energy requirement of 1.26 × 109 MJ/year. In this work was obtained the design of a biorefinery for producing all target compounds with optimal cost-effectiveness, minimal environmental impact, and low energy consumption.
{"title":"Optimization of Separation Processes in Multiproduct Biorefinery Design to Produce Furan-Based Compounds and Their Derivatives Using Performance Indicators","authors":"Carlos Rodrigo Caceres-Barrera, Eduardo Sánchez-Ramírez, Maricruz Juárez-García, Heriberto Alcocer-García, Juan Gabriel Segovia-Hernández","doi":"10.1021/acs.iecr.4c02646","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02646","url":null,"abstract":"The current dependence on fossil fuels to produce fuels and chemicals leads to resource depletion and environmental pollution. A promising alternative is to convert lignocellulosic biomass into high-value products through biorefineries, as biofuel production remains unprofitable. This study designs and optimizes a multiproduct biorefinery using corn stover, with sections for pretreatment, levulinic acid and γ-valerolactone production, and furfural and hydroxymethylfurfural production. Product flows are determined by sugar sent to each section and its direct impact on process performance. Three preset scenarios and one open search for optimal design were explored, all optimized with sustainability indicators. Scenario four was the optimum, producing primarily hydroxymethylfurfural with a total annual cost of 2.73 × 10<sup>7</sup> USD/year, an environmental impact of 5.62 × 10<sup>6</sup> points/year, and an energy requirement of 1.26 × 10<sup>9</sup> MJ/year. In this work was obtained the design of a biorefinery for producing all target compounds with optimal cost-effectiveness, minimal environmental impact, and low energy consumption.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"18 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142679018","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-21DOI: 10.1021/acs.iecr.4c02910
Marcelina Nowakowska, Mariya Myradova, Anna Rokicińska, Piotr Kuśtrowski, Piotr Michorczyk
Pellet catalysts dedicated to oxidative coupling of methane (OCM) were prepared with the assistance of 3D printing technology using the casting technique. In this approach, polymeric templates printed using digital light processing technology were applied for pellet catalyst shaping. Three series of cubic-type catalysts varying in external size and number of channels were produced by a one-step procedure of the templates filling with the paste containing Mn2O3, Na2WO4, α-Al2O3, and sodium silicate solution. The pellets containing 2 wt % of Mn2O3 and 5 wt % of Na2WO4 were characterized by X-ray fluorescence, X-ray diffraction, UV–vis diffuse reflectance, temperature-programmed reduction with H2, scanning electron microscopy–energy-dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy techniques and tested in OCM. The pellet catalysts exhibited excellent catalytic performance and stability vs time on stream. It has been found that the size of the pellets and their geometry have an impact on the catalytic performance and pumping resistance through the catalyst bed (drop pressure).
在三维打印技术的帮助下，利用浇铸技术制备了甲烷氧化偶联（OCM）专用颗粒催化剂。在这种方法中，使用数字光处理技术打印的聚合物模板被用于颗粒催化剂的成型。通过在模板中填充含有 Mn2O3、Na2WO4、α-Al2O3 和硅酸钠溶液的浆料，一步法制备出了三个系列的立方型催化剂，其外部尺寸和通道数量各不相同。含有 2 wt % Mn2O3 和 5 wt % Na2WO4 的颗粒通过 X 射线荧光、X 射线衍射、紫外可见光漫反射、H2 温度编程还原、扫描电子显微镜-能量色散 X 射线光谱和 X 射线光电子能谱技术进行了表征，并在 OCM 中进行了测试。颗粒催化剂表现出优异的催化性能和稳定性。研究发现，颗粒的大小及其几何形状对催化性能和通过催化剂床层的泵送阻力（下降压力）有影响。
{"title":"Role of Pellet Geometry Controlled by 3D Printing on Catalytic Performance of Mn–Na2WO4-Based Systems in Oxidative Coupling of Methane","authors":"Marcelina Nowakowska, Mariya Myradova, Anna Rokicińska, Piotr Kuśtrowski, Piotr Michorczyk","doi":"10.1021/acs.iecr.4c02910","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02910","url":null,"abstract":"Pellet catalysts dedicated to oxidative coupling of methane (OCM) were prepared with the assistance of 3D printing technology using the casting technique. In this approach, polymeric templates printed using digital light processing technology were applied for pellet catalyst shaping. Three series of cubic-type catalysts varying in external size and number of channels were produced by a one-step procedure of the templates filling with the paste containing Mn<sub>2</sub>O<sub>3</sub>, Na<sub>2</sub>WO<sub>4</sub>, α-Al<sub>2</sub>O<sub>3</sub>, and sodium silicate solution. The pellets containing 2 wt % of Mn<sub>2</sub>O<sub>3</sub> and 5 wt % of Na<sub>2</sub>WO<sub>4</sub> were characterized by X-ray fluorescence, X-ray diffraction, UV–vis diffuse reflectance, temperature-programmed reduction with H<sub>2</sub>, scanning electron microscopy–energy-dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy techniques and tested in OCM. The pellet catalysts exhibited excellent catalytic performance and stability vs time on stream. It has been found that the size of the pellets and their geometry have an impact on the catalytic performance and pumping resistance through the catalyst bed (drop pressure).","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"192 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142679083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-21DOI: 10.1021/acs.iecr.4c03249
Vanessa Jurado-Davila, Rafael L. Oliveira, Gabriel Pollo Oshiro, Olga Chernyayeva, Júlia Toffoli de Oliveira, Liliana Amaral Féris
The antibiotic sulfadimethoxine (SMX) has been persistent among various pharmaceuticals in water sources. The purpose of this work is to investigate SMX removal through adsorption using four different meso-carbonaceous materials or composites based on mesoporous carbon/titania (C-meso; C-meso/TiO2; CN-meso; CN-meso/TiO2). The adsorption efficiency of the materials and the influence of the main operational parameters, such as adsorbent dosage, contact time, and pH, were investigated. Moreover, a fixed-bed column process was also conducted to simulate a continuous-flow scenario and evaluate the material’s adsorbent performance under practical conditions, resulting in the best outcomes. Breakthrough curves obtained from the column were assessed by the Monte Carlo Bayesian method, enhancing the accuracy and robustness of the adsorption process model. Outcomes show that the material with better results was C-meso/TiO2, achieving the maximum quantity of SMX adsorbed in equilibrium (qe) of 50 mgSMX /g for 100% of SMX removed. Fixed-bed column outcomes show a broad range of maximum adsorption capacities (5.80 to 132.94 mg of SMX/g). Bayesian statistical methods identified the Yan and log-Gompertz models as the most appropriate with R2 values of 0.94 and 0.95, respectively. The study demonstrated that C-meso/TiO2 is a highly effective adsorbent for SMX removal in both batch and continuous systems. The results highlight the critical role of optimizing operational parameters to maximize the adsorption efficiency. The Bayesian statistical approach provided robust models for predicting breakthrough behaviors, which are essential for scaling up the process.
{"title":"Removal of Sulfadimethoxine in Aqueous Solution by Adsorption on Mesoporous Carbon/Titania Composites: Batch Scale, Fixed-Bed Column, and Bayesian Modeling","authors":"Vanessa Jurado-Davila, Rafael L. Oliveira, Gabriel Pollo Oshiro, Olga Chernyayeva, Júlia Toffoli de Oliveira, Liliana Amaral Féris","doi":"10.1021/acs.iecr.4c03249","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03249","url":null,"abstract":"The antibiotic sulfadimethoxine (SMX) has been persistent among various pharmaceuticals in water sources. The purpose of this work is to investigate SMX removal through adsorption using four different meso-carbonaceous materials or composites based on mesoporous carbon/titania (C-meso; C-meso/TiO<sub>2</sub>; CN-meso; CN-meso/TiO<sub>2</sub>). The adsorption efficiency of the materials and the influence of the main operational parameters, such as adsorbent dosage, contact time, and pH, were investigated. Moreover, a fixed-bed column process was also conducted to simulate a continuous-flow scenario and evaluate the material’s adsorbent performance under practical conditions, resulting in the best outcomes. Breakthrough curves obtained from the column were assessed by the Monte Carlo Bayesian method, enhancing the accuracy and robustness of the adsorption process model. Outcomes show that the material with better results was C-meso/TiO<sub>2</sub>, achieving the maximum quantity of SMX adsorbed in equilibrium (<i>q</i><sub>e</sub>) of 50 mg<sub>SMX /</sub>g for 100% of SMX removed. Fixed-bed column outcomes show a broad range of maximum adsorption capacities (5.80 to 132.94 mg of SMX/g). Bayesian statistical methods identified the Yan and log-Gompertz models as the most appropriate with <i>R</i><sup>2</sup> values of 0.94 and 0.95, respectively. The study demonstrated that C-meso/TiO<sub>2</sub> is a highly effective adsorbent for SMX removal in both batch and continuous systems. The results highlight the critical role of optimizing operational parameters to maximize the adsorption efficiency. The Bayesian statistical approach provided robust models for predicting breakthrough behaviors, which are essential for scaling up the process.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"14 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142679020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-21DOI: 10.1021/acs.iecr.4c03320
Qinqin Xiao, Xiaoqing Qiu
Efficient generation of reactive oxygen radicals is key to improving the activity of photocatalytic degradation for indoor volatile organic compounds (VOCs). In this study, BaTiO3 (BTO) nanoparticles co-modified by Cu(II) and periodic acid (PA) were synthesized by a simple impregnation method to construct a visible-light-driven multiple-radicals photocatalytic system for indoor VOC elimination. The results show that PA interacts with BTO as well as the surface-grafted Cu(II) clusters to produce the BTO–Cu–O–I–(OH)n complex, improving visible light absorption efficiency and photogenerated charge lifetime. Furthermore, PA, with its hygroscopic properties, facilitates the formation of a water film on the surface, which contributes to the dissolution and accumulation of gaseous pollutants. Remarkably, hydroxyl radicals (•OH) and superoxide anion radicals (•O2–) are rapidly generated via Cu(II)/Cu(I) redox reactions with the help of hydrophilic PA. As expected, our optimized samples exhibit 26.3 times higher photocatalytic decomposition activity of gaseous isopropyl alcohol into CO2 compared to pristine barium titanate.
{"title":"Radical-Mediated Photocatalysis for Efficient Indoor Air Purification: A Case Study of Self-Wetting BaTiO3 Co-Modified with Cu(II) Clusters and Periodate","authors":"Qinqin Xiao, Xiaoqing Qiu","doi":"10.1021/acs.iecr.4c03320","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03320","url":null,"abstract":"Efficient generation of reactive oxygen radicals is key to improving the activity of photocatalytic degradation for indoor volatile organic compounds (VOCs). In this study, BaTiO<sub>3</sub> (BTO) nanoparticles co-modified by Cu(II) and periodic acid (PA) were synthesized by a simple impregnation method to construct a visible-light-driven multiple-radicals photocatalytic system for indoor VOC elimination. The results show that PA interacts with BTO as well as the surface-grafted Cu(II) clusters to produce the BTO–Cu–O–I–(OH)<sub><i>n</i></sub> complex, improving visible light absorption efficiency and photogenerated charge lifetime. Furthermore, PA, with its hygroscopic properties, facilitates the formation of a water film on the surface, which contributes to the dissolution and accumulation of gaseous pollutants. Remarkably, hydroxyl radicals (•OH) and superoxide anion radicals (•O<sub>2</sub><sup>–</sup>) are rapidly generated via Cu(II)/Cu(I) redox reactions with the help of hydrophilic PA. As expected, our optimized samples exhibit 26.3 times higher photocatalytic decomposition activity of gaseous isopropyl alcohol into CO<sub>2</sub> compared to pristine barium titanate.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"7 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142684904","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In the present work, simulation results are obtained to characterize the liquid drop impingement and pinch-off mechanism on a hemispherical substrate. Several critical stages are anticipated during the entire impact process. Various nondimensional parameters, including the diameter ratio (Dh/Do), contact angle (θ), Ohnesorge number (Oh), Bond number (Bo), and Weber number (We), are implemented in the characterization of fluidic mechanisms involved in collision, spreading, and detachment with the solid stationary target. We have furnished numerical phase contours to comprehend qualitatively the fluidic behavior of liquid mass during the entire collision cycle. We have characterized the maximum deformation factor (βf, max) by considering the above-mentioned pertinent quantities. There is a discernible increasing trend in βf, max as We gradually increases for a given θ and Dh/Do. Again, βf, max constantly reduces as the value of Oh grows for a given value of We and Dh/Do. Again, the value of entrapped gaseous volume (V*) constantly drops down as the surface becomes hydrophilic to superhydrophobic for a given value of We. We have strived to generate a regime plot on the Oh–We plane for different Dh/Do and contact angles to address the distinguished zones based on the entrapped gaseous bubble. Efforts are also made to develop a correction for βf, max. The developed correlation strongly agrees with the simulated predictions to within ±7%. Lastly, a theoretical model is devised to forecast the deformation factor, demonstrating near-match with the numerical outcomes.
在本研究中，我们获得了模拟结果，以描述液滴在半球形基底上的撞击和挤压机制。在整个撞击过程中，预计会出现几个关键阶段。在描述液滴与固体静止目标碰撞、扩散和脱离的流体机制时，采用了各种非尺寸参数，包括直径比 (Dh/Do)、接触角 (θ)、奥内索尔格数 (Oh)、邦德数 (Bo) 和韦伯数 (We)。我们提供了数值相位轮廓，以定性地理解液态物质在整个碰撞周期中的流体行为。通过考虑上述相关量，我们确定了最大变形系数 (βf，max) 的特征。在给定的 θ 和 Dh/Do 条件下，随着 We 的逐渐增大，βf, max 有明显的增大趋势。同样，在给定 We 和 Dh/Do 值的情况下，随着 Oh 值的增加，βf, max 不断减小。同样，在给定 We 值的情况下，随着表面从亲水到超疏水，夹带气体体积（V*）值不断下降。我们努力在不同的 Dh/Do 和接触角下生成 Oh-We 平面上的制度图，以解决根据夹带气泡区分区域的问题。我们还努力对 βf, max 进行修正。所开发的相关性与模拟预测非常吻合，误差在 ±7% 以内。最后，设计了一个理论模型来预测变形系数，结果显示与数值结果接近吻合。
{"title":"Characterization of Droplet Collision and Breakup on a Hemispherical Target","authors":"Prakasha Chandra Sahoo, Jnana Ranjan Senapati, Basanta Kumar Rana","doi":"10.1021/acs.iecr.4c02358","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02358","url":null,"abstract":"In the present work, simulation results are obtained to characterize the liquid drop impingement and pinch-off mechanism on a hemispherical substrate. Several critical stages are anticipated during the entire impact process. Various nondimensional parameters, including the diameter ratio (<i>D</i><sub><i>h</i></sub>/<i>D</i><sub><i>o</i></sub>), contact angle (θ), Ohnesorge number (<i>Oh</i>), Bond number (<i>Bo</i>), and Weber number (<i>We</i>), are implemented in the characterization of fluidic mechanisms involved in collision, spreading, and detachment with the solid stationary target. We have furnished numerical phase contours to comprehend qualitatively the fluidic behavior of liquid mass during the entire collision cycle. We have characterized the maximum deformation factor (β<sub><i>f</i>, <i>max</i></sub>) by considering the above-mentioned pertinent quantities. There is a discernible increasing trend in β<sub><i>f</i>, <i>max</i></sub> as <i>We</i> gradually increases for a given θ and <i>D</i><sub><i>h</i></sub>/<i>D</i><sub><i>o</i></sub>. Again, β<sub><i>f</i>, <i>max</i></sub> constantly reduces as the value of <i>Oh</i> grows for a given value of <i>We</i> and <i>D</i><sub><i>h</i></sub>/<i>D</i><sub><i>o</i></sub>. Again, the value of entrapped gaseous volume (<i>V</i>*) constantly drops down as the surface becomes hydrophilic to superhydrophobic for a given value of <i>We</i>. We have strived to generate a regime plot on the <i>Oh</i>–<i>We</i> plane for different <i>D</i><sub><i>h</i></sub>/<i>D</i><sub><i>o</i></sub> and contact angles to address the distinguished zones based on the entrapped gaseous bubble. Efforts are also made to develop a correction for β<sub><i>f</i>, <i>max</i></sub>. The developed correlation strongly agrees with the simulated predictions to within ±7%. Lastly, a theoretical model is devised to forecast the deformation factor, demonstrating near-match with the numerical outcomes.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"12 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142684899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-21DOI: 10.1021/acs.iecr.4c02630
Ramdas S. Kadam, Ashwini B. Nirukhe, Ganapati D. Yadav
Thermochemical production of green hydrogen by using a closed loop Cu–Cl cycle has been established by us and is patented. This article outlines a noncatalytic reaction of cupric chloride with steam in a continuous reactor as part of our ongoing research on the ICT-OEC copper–chlorine (Cu–Cl) cycle for thermochemical hydrogen generation. The kinetics of the hydrolysis reaction of cupric chloride to copper oxide was examined by the effect of different operating parameters such as the mole ratio of steam to cupric chloride, the reaction temperature, the particle size of CuCl2, and time on stream study. The product, copper oxide, was well characterized using different techniques. The chemical and XRD analysis of the product compositions revealed the optimum Steam to CuCl2 molar ratio. After the optimization, product conversion and selectivity are 76.7% and 99.07%, respectively. Based on the kinetics on a mini-pilot scale, possible explanations are suggested. Reactors in a series system reduce the steam requirements as a result increase the HCl concentration in the final product. The energy demand is notably reduced from 1.169 to 0.0653 kW when utilizing reactors in a series configuration with heat recovery, which was simulated using Aspen Plus software. The findings are useful in scaling up equipment in the thermochemical Cu–Cl cycle for hydrogen production.
{"title":"Continuous CuCl2 Hydrolysis in the Six-Step Cu–Cl Thermochemical Cycle for Green Hydrogen Production","authors":"Ramdas S. Kadam, Ashwini B. Nirukhe, Ganapati D. Yadav","doi":"10.1021/acs.iecr.4c02630","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02630","url":null,"abstract":"Thermochemical production of green hydrogen by using a closed loop Cu–Cl cycle has been established by us and is patented. This article outlines a noncatalytic reaction of cupric chloride with steam in a continuous reactor as part of our ongoing research on the ICT-OEC copper–chlorine (Cu–Cl) cycle for thermochemical hydrogen generation. The kinetics of the hydrolysis reaction of cupric chloride to copper oxide was examined by the effect of different operating parameters such as the mole ratio of steam to cupric chloride, the reaction temperature, the particle size of CuCl<sub>2</sub>, and time on stream study. The product, copper oxide, was well characterized using different techniques. The chemical and XRD analysis of the product compositions revealed the optimum Steam to CuCl<sub>2</sub> molar ratio. After the optimization, product conversion and selectivity are 76.7% and 99.07%, respectively. Based on the kinetics on a mini-pilot scale, possible explanations are suggested. Reactors in a series system reduce the steam requirements as a result increase the HCl concentration in the final product. The energy demand is notably reduced from 1.169 to 0.0653 kW when utilizing reactors in a series configuration with heat recovery, which was simulated using Aspen Plus software. The findings are useful in scaling up equipment in the thermochemical Cu–Cl cycle for hydrogen production.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"23 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142684901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The catalysis of CO2 to light olefins (C2=–C4=) utilizing Fe–Co bimetallic catalysts is deemed a practicable approach to counteract the excessive emission of CO2. However, a significant research gap exists in the study of manipulating the interaction between Fe–Co alloys, particularly in terms of component control. In this work, a range of bimetallic catalysts with varying Co/Fe molar ratios supported on ZrO2 were obtained through pyrolysis of mixed metal organic framework NH2-MIL-88B(Fe/Co)@UiO-66 that enables the hydrogenation of CO2 to C2=–C4=. Notably, the catalyst 10Fe1Co@ZrO2 exhibited a C2=–C4= selectivity of 45% at a CO2 conversion of 44.6%. The characterization results authenticate that, compared to the bare Fe catalyst, introducing Co significantly enhances the CO2 adsorption and conversion. Intriguingly, CoFe2O4 formed in both 10Fe1Co@ZrO2 and 5Fe1Co@ZrO2 undergoes reduction to generate CoxFey, facilitating its subsequent carbonization into the active phase χ-(CoxFe1–x)5C2 more readily during the reaction process.
{"title":"MOFs-Derived Fe–Co Bimetallic Catalyst for Selective CO2 Hydrogenation to Light Olefins","authors":"Fan Xu, Dandan Yang, Daoming Jin, Xin Meng, Rui Zhao, Wenhua Dai, Zhong Xin","doi":"10.1021/acs.iecr.4c02853","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02853","url":null,"abstract":"The catalysis of CO<sub>2</sub> to light olefins (C<sub>2</sub><sup>=</sup>–C<sub>4</sub><sup>=</sup>) utilizing Fe–Co bimetallic catalysts is deemed a practicable approach to counteract the excessive emission of CO<sub>2</sub>. However, a significant research gap exists in the study of manipulating the interaction between Fe–Co alloys, particularly in terms of component control. In this work, a range of bimetallic catalysts with varying Co/Fe molar ratios supported on ZrO<sub>2</sub> were obtained through pyrolysis of mixed metal organic framework NH<sub>2</sub>-MIL-88B(Fe/Co)@UiO-66 that enables the hydrogenation of CO<sub>2</sub> to C<sub>2</sub><sup>=</sup>–C<sub>4</sub><sup>=</sup>. Notably, the catalyst 10Fe1Co@ZrO<sub>2</sub> exhibited a C<sub>2</sub><sup>=</sup>–C<sub>4</sub><sup>=</sup> selectivity of 45% at a CO<sub>2</sub> conversion of 44.6%. The characterization results authenticate that, compared to the bare Fe catalyst, introducing Co significantly enhances the CO<sub>2</sub> adsorption and conversion. Intriguingly, CoFe<sub>2</sub>O<sub>4</sub> formed in both 10Fe1Co@ZrO<sub>2</sub> and 5Fe1Co@ZrO<sub>2</sub> undergoes reduction to generate Co<sub><i>x</i></sub>Fe<sub><i>y</i></sub>, facilitating its subsequent carbonization into the active phase χ-(Co<sub><i>x</i></sub>Fe<sub>1–<i>x</i></sub>)<sub>5</sub>C<sub>2</sub> more readily during the reaction process.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"35 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142678707","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The significance of high-nickel layered oxides in lithium-ion batteries is self-evident, with LiNi0.92Co0.05Mn0.03O2 (NCM9253) emerging as a promising candidate for high-energy-density batteries. Enhancing its cycling stability and rate capability is crucial for promoting the widespread adoption of electric vehicles and improving the user experience of portable devices. Here, employing density functional theory (DFT), it has been established that Nb preferentially incorporates into the bulk phase of the material. This discovery enables the rational design and preparation of NCM9253’s cathode via a dual-modification strategy involving Nb doping and structural modulation, with the goal of achieving Nb doping and radial ordering. Optimal Nb2O5 doping at 1 mol % resulted in a capacity retention of NCM9253 increasing from 71.2 to 102.6% after 100 cycles at 1C, with a capacity of 179.8 mAh·g–1. Additionally, the 1 mol % Nb-doped sample exhibited enhanced rate capability, delivering 172.5 mAh·g–1 at 5C compared to the pristine sample’s 146.2 mAh·g–1. Such pronounced electrochemical improvements are attributed to strengthened structural stability facilitated by Nb–O bonding and radial ordering. This study provides new insights and experimental evidence for the design of lithium-ion battery cathode materials, thereby advancing the theoretical and practical applications of electrochemical energy storage technologies.
{"title":"Enhanced Electrochemical Performance of Ultrahigh Nickel Layered Oxides via Nb-Doping and Radial Order Structural Modification","authors":"Zeng Zeng, Yang Song, Zhen-Guo Wu, Ting Chen, Fuqiren Guo, Manqi Tang, Guokan Liu, Hongyu Lin, Changyan Hu, Xiaodong Guo","doi":"10.1021/acs.iecr.4c02822","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02822","url":null,"abstract":"The significance of high-nickel layered oxides in lithium-ion batteries is self-evident, with LiNi<sub>0.92</sub>Co<sub>0.05</sub>Mn<sub>0.03</sub>O<sub>2</sub> (NCM9253) emerging as a promising candidate for high-energy-density batteries. Enhancing its cycling stability and rate capability is crucial for promoting the widespread adoption of electric vehicles and improving the user experience of portable devices. Here, employing density functional theory (DFT), it has been established that Nb preferentially incorporates into the bulk phase of the material. This discovery enables the rational design and preparation of NCM9253’s cathode via a dual-modification strategy involving Nb doping and structural modulation, with the goal of achieving Nb doping and radial ordering. Optimal Nb<sub>2</sub>O<sub>5</sub> doping at 1 mol % resulted in a capacity retention of NCM9253 increasing from 71.2 to 102.6% after 100 cycles at 1C, with a capacity of 179.8 mAh·g<sup>–1</sup>. Additionally, the 1 mol % Nb-doped sample exhibited enhanced rate capability, delivering 172.5 mAh·g<sup>–1</sup> at 5C compared to the pristine sample’s 146.2 mAh·g<sup>–1</sup>. Such pronounced electrochemical improvements are attributed to strengthened structural stability facilitated by Nb–O bonding and radial ordering. This study provides new insights and experimental evidence for the design of lithium-ion battery cathode materials, thereby advancing the theoretical and practical applications of electrochemical energy storage technologies.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"69 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142679021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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