Industrial & Engineering Chemistry Research最新文献_第8页

Pd–Co Bimetallic Nanoparticles Immobilized on Mesoporous Niobium Silica for Selective Hydrogenation of 3-Nitrostyrene

IF 3.8 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2024-12-10 DOI: 10.1021/acs.iecr.4c0290910.1021/acs.iecr.4c02909

Xuhai Zhu, Xiaobing Li, Rongjun Lin, Rui Lu and Fang Lu*,

{"title":"Pd–Co Bimetallic Nanoparticles Immobilized on Mesoporous Niobium Silica for Selective Hydrogenation of 3-Nitrostyrene","authors":"Xuhai Zhu, Xiaobing Li, Rongjun Lin, Rui Lu and Fang Lu*, ","doi":"10.1021/acs.iecr.4c0290910.1021/acs.iecr.4c02909","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02909https://doi.org/10.1021/acs.iecr.4c02909","url":null,"abstract":"Designing efficient catalysts for the preferential hydrogenation of vinyl groups is a pivotal challenge in the production of pharmaceuticals, agrochemicals, fine chemicals, dyes, and other valuable compounds. Herein, we developed evenly dispersed bimetallic Pd–Co nanoparticles on mesoporous silica nanospheres (MSNs) for selective hydrogenation of a model compound 3-nitrostyrene. By tuning the Pd/Co molar ratio and solvents, the efficiency of 3-nitrostyrene hydrogenation to 3-ethylnitrobenzene with the Pd1–Co1/MSN-Nb catalyst was well optimized; while 3-nitrostyrene was converted entirely, the selectivity of 3-ethylnitrobenzene was up to 95%. Moreover, this catalyst was stable and compatible with styrene and its derivatives. Further characterization results indicated that the combined effect of Pd-based metal nanoparticles and MSN-Nb and the electronic interaction between Pd and Co components in the Pd1–Co1/MSN-Nb catalyst have significant importance in the hydrogenation of 3-nitrostyrene. The aforementioned catalytic system will prove invaluable in guiding the selective hydrogenation of vinyl groups.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"63 50","pages":"21739–21749 21739–21749"},"PeriodicalIF":3.8,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.iecr.4c02909","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850395","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Experimental Study of the Effect of High-Frequency Pulsated Gas Flow on Liquid Motion Behavior in an Oscillation Tube and the Underlying Mechanisms

IF 3.8 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2024-12-10 DOI: 10.1021/acs.iecr.3c0219510.1021/acs.iecr.3c02195

Qin Xu, Peng Zhang*, Yao Yang, Zhengliang Huang, Jingdai Wang, Haomiao Zhang, Jingyuan Sun and Yongrong Yang,

{"title":"Experimental Study of the Effect of High-Frequency Pulsated Gas Flow on Liquid Motion Behavior in an Oscillation Tube and the Underlying Mechanisms","authors":"Qin Xu, Peng Zhang*, Yao Yang, Zhengliang Huang, Jingdai Wang, Haomiao Zhang, Jingyuan Sun and Yongrong Yang, ","doi":"10.1021/acs.iecr.3c0219510.1021/acs.iecr.3c02195","DOIUrl":"https://doi.org/10.1021/acs.iecr.3c02195https://doi.org/10.1021/acs.iecr.3c02195","url":null,"abstract":"This work investigated the effect of high-frequency pulsated gas flow on the liquid motion behavior within an oscillation tube and the underlying mechanisms. The results showed that the liquid exhibited periodic motion characteristics, which can be divided into three periods within a single cycle: flattening, spreading-coalescing, and constrictive splitting. Force analysis revealed that the dominant forces of each period were the gas aerodynamic force, the gas aerodynamic force/viscous force, and surface tension. Notably, the magnitude of the combined force of period 1 was several times greater than that in period 2, and several tens of times larger than that in period 3. Furthermore, the gas–liquid flow patterns were classified as stratified entrained flow and stratified flow, with the decrease and gradual downward movement of the gas aerodynamic force being the cause of flow pattern evolution. Finally, a flow pattern map was proposed, summarizing the flow patterns in the oscillation tube under different operating conditions.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"63 50","pages":"22061–22075 22061–22075"},"PeriodicalIF":3.8,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850399","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}

引用次数: 0

Simulation of Single Droplet Deformation and Breakup in Shear Flow by the Phase-Field Lattice Boltzmann Method

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2024-12-09 DOI: 10.1021/acs.iecr.4c02700

Baolong Li, Huahai Zhang, Shaotong Fu, Weite Su, Yufei Wang, Limin Wang

{"title":"Simulation of Single Droplet Deformation and Breakup in Shear Flow by the Phase-Field Lattice Boltzmann Method","authors":"Baolong Li, Huahai Zhang, Shaotong Fu, Weite Su, Yufei Wang, Limin Wang","doi":"10.1021/acs.iecr.4c02700","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02700","url":null,"abstract":"The deformation and breakup of droplets, which affect droplet size and their size distributions, are of great significance in liquid–liquid two-phase systems. However, the understanding of deformation and breakup for droplets is still limited. In this work, the dynamic behavior of a single droplet under laminar shear flow was investigated by the phase-field lattice Boltzmann method. The effects of the capillary number, Reynolds number, wall confinement, droplet diameter, and viscosity ratio on droplet deformation and breakup were systematically studied. Numerical results found that the same capillary number led to different droplet breakups; thus, another important criterion, the dynamic pressure exerted on droplets, should be considered and quantitatively calculated. The compromise-in-competition between dynamic pressure and cohesive stresses in droplet breakup was thoroughly considered. It was found that droplets tend to break up more rapidly when dynamic pressure significantly exceeds cohesive stresses, which agreed well with the simulated results by the phase-field lattice Boltzmann model.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"2 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142797387","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}

引用次数: 0

Unveiling the Multiplicity of Silica Nanoparticles in Improving the Laser Powder Bed Fusion Processability of Polypropylene Copolymer

IF 3.8 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2024-12-09 DOI: 10.1021/acs.iecr.4c0396610.1021/acs.iecr.4c03966

Xing Wang, Siying Xiang, Zhengze Wang, Minzhe Peng, Guangxian Li and Yajiang Huang*,

{"title":"Unveiling the Multiplicity of Silica Nanoparticles in Improving the Laser Powder Bed Fusion Processability of Polypropylene Copolymer","authors":"Xing Wang, Siying Xiang, Zhengze Wang, Minzhe Peng, Guangxian Li and Yajiang Huang*, ","doi":"10.1021/acs.iecr.4c0396610.1021/acs.iecr.4c03966","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03966https://doi.org/10.1021/acs.iecr.4c03966","url":null,"abstract":"Polypropylene (PP) copolymer powder usually displays low laser absorbance and inferior laser powder bed fusion (PBF-LB) additive manufacturing processability. Herein, hydrophobic silica nanoparticles (NPs), which are generally used as flow aids to coat powders, were in-particle compounded into PP particles and were found to cause an unexpected upgrade in the PBF-LB processability of PP powder. PP powders with minute amounts (∼0.3 wt %) of in-particle compounded silica NPs exhibited a largely reduced zero-shear viscosity (∼45%), a broadened sintering window, and stronger laser heating behavior. As a result, the PP powder was fabricated successfully into parts with fewer defects, better shape accuracy, and higher mechanical performance. The new phenomena observed were interpreted in terms of better fusion due to abnormal rheological behavior and improved laser absorbance in the presence of trace silica NPs. Therefore, this study unleashed the multiplicity and enormous potential of silica NPs in developing new feedstocks for PBF-LB.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"63 50","pages":"21929–21941 21929–21941"},"PeriodicalIF":3.8,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850069","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}

引用次数: 0

Comparison between Compartment and Computational Fluid Dynamics Models for Simulating Reactive Crystallization Processes 用于模拟反应性结晶过程的隔室模型与计算流体力学模型之间的比较

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2024-12-09 DOI: 10.1021/acs.iecr.4c01483

Andrea Querio, Mohsen Shiea, Antonio Buffo, Daniele Luca Marchisio

{"title":"Comparison between Compartment and Computational Fluid Dynamics Models for Simulating Reactive Crystallization Processes","authors":"Andrea Querio, Mohsen Shiea, Antonio Buffo, Daniele Luca Marchisio","doi":"10.1021/acs.iecr.4c01483","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c01483","url":null,"abstract":"This work compares two different computational approaches aimed at describing the reactive crystallization or precipitation process in stirred tanks. The first approach is a full computational fluid dynamics (CFD) model coupled with population balance modeling, which is accelerated by the operator-splitting method and hybrid MPI-OpenMP parallelization. Here, emphasis is given to the hybrid MPI-OpenMP parallelization that improves parallel scalability, when the operator-splitting method is used to take relatively large time steps, despite the large separation of time-scales in such processes. The second approach is a compartment model (CM) enhanced by an automatic tool for the generation of compartments based on some relevant features of the system. The two models are compared for a case study of particular interest: the reactive coprecipitation of Ni–Mn–Co hydroxide in a continuous stirred tank, main precursor to produce cathode active materials of lithium-ion batteries. The obtained results demonstrate the effectiveness of hybrid parallelization in improving the parallel scalability of the CFD model. In addition, it is shown that the CM can produce less accurate but still relevant predictions with relatively small computational cost.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"234 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142797386","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}

引用次数: 0

Comparison between Compartment and Computational Fluid Dynamics Models for Simulating Reactive Crystallization Processes

IF 3.8 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2024-12-09 DOI: 10.1021/acs.iecr.4c0148310.1021/acs.iecr.4c01483

Andrea Querio, Mohsen Shiea, Antonio Buffo and Daniele Luca Marchisio*,

{"title":"Comparison between Compartment and Computational Fluid Dynamics Models for Simulating Reactive Crystallization Processes","authors":"Andrea Querio, Mohsen Shiea, Antonio Buffo and Daniele Luca Marchisio*, ","doi":"10.1021/acs.iecr.4c0148310.1021/acs.iecr.4c01483","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c01483https://doi.org/10.1021/acs.iecr.4c01483","url":null,"abstract":"This work compares two different computational approaches aimed at describing the reactive crystallization or precipitation process in stirred tanks. The first approach is a full computational fluid dynamics (CFD) model coupled with population balance modeling, which is accelerated by the operator-splitting method and hybrid MPI-OpenMP parallelization. Here, emphasis is given to the hybrid MPI-OpenMP parallelization that improves parallel scalability, when the operator-splitting method is used to take relatively large time steps, despite the large separation of time-scales in such processes. The second approach is a compartment model (CM) enhanced by an automatic tool for the generation of compartments based on some relevant features of the system. The two models are compared for a case study of particular interest: the reactive coprecipitation of Ni–Mn–Co hydroxide in a continuous stirred tank, main precursor to produce cathode active materials of lithium-ion batteries. The obtained results demonstrate the effectiveness of hybrid parallelization in improving the parallel scalability of the CFD model. In addition, it is shown that the CM can produce less accurate but still relevant predictions with relatively small computational cost.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"63 50","pages":"21991–22004 21991–22004"},"PeriodicalIF":3.8,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142843075","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}

引用次数: 0

Activation of Photo-Fenton-like Process Catalyzed by Fe3+-IDS under Visible LED Light Irradiation

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2024-12-09 DOI: 10.1021/acs.iecr.4c03132

Prisco Prete, Marco Visconti, Olga Sacco, Vincenzo Vaiano, Vincenzo Venditto, Raffaele Cucciniello

{"title":"Activation of Photo-Fenton-like Process Catalyzed by Fe3+-IDS under Visible LED Light Irradiation","authors":"Prisco Prete, Marco Visconti, Olga Sacco, Vincenzo Vaiano, Vincenzo Venditto, Raffaele Cucciniello","doi":"10.1021/acs.iecr.4c03132","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03132","url":null,"abstract":"This study is focused on the effect of the light source (LEDs emitting visible and UV-A light) on the activation of photo-Fenton processes for the Fe3+-iminodisuccinic acid/H2O2 catalytic system. The catalyst enables visible light for the hydroxyl radical’s formation by H2O2 conversion. This study shows, for the first time, the central role of visible light to accelerate the process kinetics favoring the complete degradation of a probe molecule ([gallic acid] = 25.0 mg L–1 (0.147 mM)), in water solutions in 90 min using a [H2O2]/catalyst molar ratio (R) of 75, in comparison with data obtained under dark conditions (99% under visible radiation vs 67% in dark conditions). A kinetic model able to correlate the electrical nominal power of the used LEDs, the light absorption properties of Fe3+-iminodisuccinic acid (Fe-IDS), and LEDs emission spectra was developed to estimate the degradation kinetic constants for the process in dark conditions and in the presence of light. The accuracy of the calculated kinetic constants was tested under different R values to verify the predictive ability of the model. A very good agreement between the experimental data and the mathematical model calculations was achieved. These results highlight the promising use of the Fe-IDS catalyst for environmental remediation considering low energy consumption conditions. A reasonable explanation is that the presence of Fe-IDS significantly promoted the generation of reactive oxygen species using visible light and H2O2, which led to gallic acid removal.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"10 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142793740","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}

引用次数: 0

Modeling Solubilities for Amino Acids in Water as Functions of Temperature and pH

IF 3.8 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2024-12-09 DOI: 10.1021/acs.iecr.3c0036510.1021/acs.iecr.3c00365

Tianxin Zhang, Ashwin Dravid, Jayanth Reddy, Lateef Aliyu, Jaeyoung Park, Zibo Wang, Kai-Wen Huang, Jinke Wu, Shuman Liu, Alan Stone, Michael Betenbaugh and Marc Donohue*,

{"title":"Modeling Solubilities for Amino Acids in Water as Functions of Temperature and pH","authors":"Tianxin Zhang, Ashwin Dravid, Jayanth Reddy, Lateef Aliyu, Jaeyoung Park, Zibo Wang, Kai-Wen Huang, Jinke Wu, Shuman Liu, Alan Stone, Michael Betenbaugh and Marc Donohue*, ","doi":"10.1021/acs.iecr.3c0036510.1021/acs.iecr.3c00365","DOIUrl":"https://doi.org/10.1021/acs.iecr.3c00365https://doi.org/10.1021/acs.iecr.3c00365","url":null,"abstract":"Experimental results from the literature as well as from new experimental results presented here are used to determine parameters to correlate amino acid solubilities and activities in water. In particular, we have used a modified Larsen’s UNIQUAC Functional-group Activity Coefficients (UNIFAC) group-contribution model to illustrate the solubility behavior of 10 amino acids in water including l-Histidine and l-Arginine that, to our knowledge, have not been published previously. New UNIFAC groups have been introduced to obtain the activity coefficients for the prediction of activities and solubilities as a function of temperature and pH. Prior models have not accounted for ionic interactions that affect pH dependent behavior and predictions. Hence, we examine whether a combination of UNIFAC and a new modified Debye–Huckel equation by Rapp et al.1 is able to predict the activity coefficients of ionic species in solution at the high ionic strengths seen at high and low pH. We measured solubilities and fitted binary amino acid activity coefficients to estimate the new UNIFAC interaction parameters. The newly obtained UNIFAC parameters were used for the prediction of amino acid solubilities when they were predominantly charge-neutral. Then ionic interactions and pH-dependent chemical equilibria were added to calculate amino acid solubilities in aqueous solutions at different values of pH and temperature. The chemical equilibria required were calculated in a manner similar to Visual-MINTEQ2 that will be described in a separate publication. The calculated solubilities were found to be in good agreement with our experimental measurements and with literature data.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"63 50","pages":"22076–22086 22076–22086"},"PeriodicalIF":3.8,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850070","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}

引用次数: 0

Porous Carbon Nanorods Encapsulating Bismuth Nanoparticles Promote p-Si Nanowire Array for Photoelectrocatalytic CO2 Reduction to Formate

IF 3.8 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2024-12-09 DOI: 10.1021/acs.iecr.4c0336110.1021/acs.iecr.4c03361

Yuanyuan Chen, Jihu Kang, Mingyue Zou, Keke Wang, Min Liu and Wenzhang Li*,

{"title":"Porous Carbon Nanorods Encapsulating Bismuth Nanoparticles Promote p-Si Nanowire Array for Photoelectrocatalytic CO2 Reduction to Formate","authors":"Yuanyuan Chen, Jihu Kang, Mingyue Zou, Keke Wang, Min Liu and Wenzhang Li*, ","doi":"10.1021/acs.iecr.4c0336110.1021/acs.iecr.4c03361","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03361https://doi.org/10.1021/acs.iecr.4c03361","url":null,"abstract":"Photoelectrocatalytic reduction of carbon dioxide to high value-added chemicals is one of the effective means to reduce greenhouse gas emissions and alleviate the energy crisis. In this study, porous carbon nanorods encapsulating bismuth (Bi) nanoparticles were synthesized using a metal–organic framework (MOF)-assisted spatial confinement and high-temperature carbonization strategy and then modified on silicon nanowires to construct a Si–Bi@Cx composite photocathode. The presence of the plasmonic metal Bi enhances the light absorption and improves the selectivity of carbon dioxide reduction products as reactive substances. At −0.9 V vs RHE, the Si–Bi@C800 photocathode achieves a faradaic efficiency for formic acid (FEHCOOH) of up to 91.23%, with a production rate of 88.5 μmol·h–1·cm–2. Further experimental analysis and in situ infrared spectroscopy results showed that the porous carbon nanorods with strong hydrophobicity not only reduce the contact between the electrode and water and inhibit the occurrence of the hydrogen evolution reaction but also accelerate the mass transfer of CO2 molecules and increase the local CO2 concentration. Simultaneously, Bi nanoparticles promote the formation of the *OCHO intermediate and realize the efficient conversion of CO2 to formic acid. This study lays a foundation for constructing active sites on silicon-based semiconductors.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"63 50","pages":"21831–21840 21831–21840"},"PeriodicalIF":3.8,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850071","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}

引用次数: 0

Modeling Solubilities for Amino Acids in Water as Functions of Temperature and pH

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2024-12-09 DOI: 10.1021/acs.iecr.3c00365

Tianxin Zhang, Ashwin Dravid, Jayanth Reddy, Lateef Aliyu, Jaeyoung Park, Zibo Wang, Kai-Wen Huang, Jinke Wu, Shuman Liu, Alan Stone, Michael Betenbaugh, Marc Donohue

{"title":"Modeling Solubilities for Amino Acids in Water as Functions of Temperature and pH","authors":"Tianxin Zhang, Ashwin Dravid, Jayanth Reddy, Lateef Aliyu, Jaeyoung Park, Zibo Wang, Kai-Wen Huang, Jinke Wu, Shuman Liu, Alan Stone, Michael Betenbaugh, Marc Donohue","doi":"10.1021/acs.iecr.3c00365","DOIUrl":"https://doi.org/10.1021/acs.iecr.3c00365","url":null,"abstract":"Experimental results from the literature as well as from new experimental results presented here are used to determine parameters to correlate amino acid solubilities and activities in water. In particular, we have used a modified Larsen’s UNIQUAC Functional-group Activity Coefficients (UNIFAC) group-contribution model to illustrate the solubility behavior of 10 amino acids in water including l-Histidine and l-Arginine that, to our knowledge, have not been published previously. New UNIFAC groups have been introduced to obtain the activity coefficients for the prediction of activities and solubilities as a function of temperature and pH. Prior models have not accounted for ionic interactions that affect pH dependent behavior and predictions. Hence, we examine whether a combination of UNIFAC and a new modified Debye–Huckel equation by Rapp et al.1 is able to predict the activity coefficients of ionic species in solution at the high ionic strengths seen at high and low pH. We measured solubilities and fitted binary amino acid activity coefficients to estimate the new UNIFAC interaction parameters. The newly obtained UNIFAC parameters were used for the prediction of amino acid solubilities when they were predominantly charge-neutral. Then ionic interactions and pH-dependent chemical equilibria were added to calculate amino acid solubilities in aqueous solutions at different values of pH and temperature. The chemical equilibria required were calculated in a manner similar to Visual-MINTEQ2 that will be described in a separate publication. The calculated solubilities were found to be in good agreement with our experimental measurements and with literature data.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"19 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142793401","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}

引用次数: 0