International Journal of Chemical Reactor Engineering最新文献_第3页

Preparation and flocculation performance of a cationic starch based flocculant 阳离子淀粉基絮凝剂的制备和絮凝性能

IF 1.6 4区工程技术

International Journal of Chemical Reactor Engineering Pub Date : 2024-02-16 DOI: 10.1515/ijcre-2023-0220

Yuhui Shi, Yi Zheng

{"title":"Preparation and flocculation performance of a cationic starch based flocculant","authors":"Yuhui Shi, Yi Zheng","doi":"10.1515/ijcre-2023-0220","DOIUrl":"https://doi.org/10.1515/ijcre-2023-0220","url":null,"abstract":"\u0000 To increase the specific surface area of corn starch and remove the anion contaminant in water, STP-OGG-DD, which is composed of porous corn starch (Stp), methylpropenoxyethyl trimethyl ammonium chloride (DMC) and dimethyldiallyl ammonium chloride (DMDAAC), was prepared and used for the flocculation of humic acid (HA). In this preparation, ferrous sulfate and hydrogen peroxide act as initiators for free radicals that attract cationic monomers to gather on starch chains. The effects of reaction time, reaction temperature, dosage of cationic monomer, and initiator on the reaction performance were investigated. The results showed that the conversion rate of starch monomer was 97.69 %, the grafting rate was 96.47 %, and the grafting efficiency was 95.85 %. Stp-OG-DD was characterized by scanning electron microscopy, and its structure was characterized by X-ray diffraction and infrared spectroscopy. In the flocculation test. The flocculation effect of 30 mg/L flocculants with different grafting rates on 30 mg/L humic acid was investigated, and the relationship between the two was studied. The results showed that the flocculant with a high starch grafting rate had a better removal effect on humic acid and was positively correlated. Different from the traditional gelatinization method, the enzymatic hydrolysis method is used to pretreat starch, which not only saves energy but also enlarges the specific surface area of molecules. In addition, adding two cationic monomers improved the grafting effect of starch. DMC and DMDAAC could be polymerized alternately onto the starch backbone, providing long molecular chains and abundant positive charge for enzymatic hydrolysis of starch molecular chains. In addition to exploring the grafting of samples under reaction conditions, flocculants prepared under different conditions were used to flocculate 30 mg/L humic acid to further determine the role of grafting rate in the removal effect.","PeriodicalId":51069,"journal":{"name":"International Journal of Chemical Reactor Engineering","volume":"331 ","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139833391","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Sustainable approach for catalytic epoxidation of oleic acid followed by in situ ring-opening hydrolysis with applied ion exchange resin 使用离子交换树脂催化油酸环氧化，然后进行原位开环水解的可持续方法

IF 1.6 4区工程技术

International Journal of Chemical Reactor Engineering Pub Date : 2024-02-15 DOI: 10.1515/ijcre-2023-0196

Siti Juwairiyah A. Rahman, M. A. Rahman, Norhafini Hambali, I. S. Azmi, M. Jalil

{"title":"Sustainable approach for catalytic epoxidation of oleic acid followed by in situ ring-opening hydrolysis with applied ion exchange resin","authors":"Siti Juwairiyah A. Rahman, M. A. Rahman, Norhafini Hambali, I. S. Azmi, M. Jalil","doi":"10.1515/ijcre-2023-0196","DOIUrl":"https://doi.org/10.1515/ijcre-2023-0196","url":null,"abstract":"\u0000 Vegetable oils are rich in unsaturated bonds that can be converted to epoxidized oleic acid. They are considered sustainable, renewable, and also environmentally friendly. To date, there is a paucity of studies on production of dihydroxystearic acid (DHSA) using an eco-friendly ion exchange resin as it is not fully utilised. As a result, the aim of this study is to elucidate the mechanism of ring-opening by hydrolysis for the production of DHSA using amberlite IR-120H as a catalyst. The process of epoxidizing oleic acid involved the in situ generation of performic acid, which was then used to convert oleic acid into epoxidized oleic acid. This performic acid was created by combining formic acid, serving as the oxygen carrier, with hydrogen peroxide, acting as the oxygen donor. Under optimal conditions, the maximum relative conversion of oleic acid to oxirane was attained, with up to 85 %. Overall, DHSA with a high hydroxyl value (182 mg KOH/g), was successfully produced from oleic acid using in situ hydrolysis of epoxidized oleic acid.","PeriodicalId":51069,"journal":{"name":"International Journal of Chemical Reactor Engineering","volume":"51 18","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139775528","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Sustainable approach for catalytic epoxidation of oleic acid followed by in situ ring-opening hydrolysis with applied ion exchange resin 使用离子交换树脂催化油酸环氧化，然后进行原位开环水解的可持续方法

IF 1.6 4区工程技术

International Journal of Chemical Reactor Engineering Pub Date : 2024-02-15 DOI: 10.1515/ijcre-2023-0196

Siti Juwairiyah A. Rahman, M. A. Rahman, Norhafini Hambali, I. S. Azmi, M. Jalil

{"title":"Sustainable approach for catalytic epoxidation of oleic acid followed by in situ ring-opening hydrolysis with applied ion exchange resin","authors":"Siti Juwairiyah A. Rahman, M. A. Rahman, Norhafini Hambali, I. S. Azmi, M. Jalil","doi":"10.1515/ijcre-2023-0196","DOIUrl":"https://doi.org/10.1515/ijcre-2023-0196","url":null,"abstract":"\u0000 Vegetable oils are rich in unsaturated bonds that can be converted to epoxidized oleic acid. They are considered sustainable, renewable, and also environmentally friendly. To date, there is a paucity of studies on production of dihydroxystearic acid (DHSA) using an eco-friendly ion exchange resin as it is not fully utilised. As a result, the aim of this study is to elucidate the mechanism of ring-opening by hydrolysis for the production of DHSA using amberlite IR-120H as a catalyst. The process of epoxidizing oleic acid involved the in situ generation of performic acid, which was then used to convert oleic acid into epoxidized oleic acid. This performic acid was created by combining formic acid, serving as the oxygen carrier, with hydrogen peroxide, acting as the oxygen donor. Under optimal conditions, the maximum relative conversion of oleic acid to oxirane was attained, with up to 85 %. Overall, DHSA with a high hydroxyl value (182 mg KOH/g), was successfully produced from oleic acid using in situ hydrolysis of epoxidized oleic acid.","PeriodicalId":51069,"journal":{"name":"International Journal of Chemical Reactor Engineering","volume":"324 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139835113","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Molecular dynamics simulations of the local structure and physicochemical properties of CaCl2 molten salt CaCl2 熔盐局部结构和物理化学特性的分子动力学模拟

IF 1.6 4区工程技术

International Journal of Chemical Reactor Engineering Pub Date : 2024-02-09 DOI: 10.1515/ijcre-2023-0228

Hui Li, Xuexue Wei, J. Liang, Weigang Cao, Zongying Cai, Yu Yang

{"title":"Molecular dynamics simulations of the local structure and physicochemical properties of CaCl2 molten salt","authors":"Hui Li, Xuexue Wei, J. Liang, Weigang Cao, Zongying Cai, Yu Yang","doi":"10.1515/ijcre-2023-0228","DOIUrl":"https://doi.org/10.1515/ijcre-2023-0228","url":null,"abstract":"\u0000 CaCl2 molten salt, as a common electrolyte in the process of molten salt electrolysis, has a high decomposition potential and a strong ability to bind O2−. So the study of the structure and properties of CaCl2 is significant for the molten salt electrolysis. In this paper, molecular dynamics simulations (MD) method was used to investigate the variation rule of the local structure and physicochemical properties of CaCl2 molten salt with temperature. The results show that the temperature has less effect on the heterozygous ion pairs and more effect on the homozygous ion pair. With the increase of temperature, the interaction between ion pairs is weakened, the coordination number decreases, the local structure changes a little, and the structural configuration tends to be an irregular octahedral structure with vacancies. The calculated self-diffusion coefficients, viscosities, and ionic conductivities are consistent well with the reality, but there is a significant error in densities due to the strong polarization effect of Ca2+ compared to the reality. The local structure directly determines the thermodynamic properties of the molten salts. This study promotes the basic theoretical research on alkaline earth metal-containing molten salts and is an important reference for the study of molten salt electrolysis process.","PeriodicalId":51069,"journal":{"name":"International Journal of Chemical Reactor Engineering","volume":"201 4","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139848629","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Molecular dynamics simulations of the local structure and physicochemical properties of CaCl2 molten salt CaCl2 熔盐局部结构和物理化学特性的分子动力学模拟

IF 1.6 4区工程技术

International Journal of Chemical Reactor Engineering Pub Date : 2024-02-09 DOI: 10.1515/ijcre-2023-0228

Hui Li, Xuexue Wei, J. Liang, Weigang Cao, Zongying Cai, Yu Yang

{"title":"Molecular dynamics simulations of the local structure and physicochemical properties of CaCl2 molten salt","authors":"Hui Li, Xuexue Wei, J. Liang, Weigang Cao, Zongying Cai, Yu Yang","doi":"10.1515/ijcre-2023-0228","DOIUrl":"https://doi.org/10.1515/ijcre-2023-0228","url":null,"abstract":"\u0000 CaCl2 molten salt, as a common electrolyte in the process of molten salt electrolysis, has a high decomposition potential and a strong ability to bind O2−. So the study of the structure and properties of CaCl2 is significant for the molten salt electrolysis. In this paper, molecular dynamics simulations (MD) method was used to investigate the variation rule of the local structure and physicochemical properties of CaCl2 molten salt with temperature. The results show that the temperature has less effect on the heterozygous ion pairs and more effect on the homozygous ion pair. With the increase of temperature, the interaction between ion pairs is weakened, the coordination number decreases, the local structure changes a little, and the structural configuration tends to be an irregular octahedral structure with vacancies. The calculated self-diffusion coefficients, viscosities, and ionic conductivities are consistent well with the reality, but there is a significant error in densities due to the strong polarization effect of Ca2+ compared to the reality. The local structure directly determines the thermodynamic properties of the molten salts. This study promotes the basic theoretical research on alkaline earth metal-containing molten salts and is an important reference for the study of molten salt electrolysis process.","PeriodicalId":51069,"journal":{"name":"International Journal of Chemical Reactor Engineering","volume":" 5","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139788864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Sorption-catalysis-enhanced effects of crab shell derived CaO-based biochar addition on the pyrolysis of waste cooking oil fried sludge 添加蟹壳衍生氧化钙生物炭对热解废弃食用油油炸污泥的吸附催化增强效应

IF 1.6 4区工程技术

International Journal of Chemical Reactor Engineering Pub Date : 2024-02-08 DOI: 10.1515/ijcre-2023-0107

Yanhua Li, Long Wu, Qing Xu, Zhanyong Li

{"title":"Sorption-catalysis-enhanced effects of crab shell derived CaO-based biochar addition on the pyrolysis of waste cooking oil fried sludge","authors":"Yanhua Li, Long Wu, Qing Xu, Zhanyong Li","doi":"10.1515/ijcre-2023-0107","DOIUrl":"https://doi.org/10.1515/ijcre-2023-0107","url":null,"abstract":"\u0000 In order to promote the yield and calorific value of combustible gas products in the pyrolysis, a CaO-based biochar (CSC) derived from waste crab shell was used as a low-cost sorption-enhanced catalyst to enhance oil-fried sludge (OS) pyrolysis. The effects of CSC addition and pyrolysis temperature on OS pyrolysis characteristics were analyzed in detail. The results indicated that adding CSC significantly enhanced OS pyrolysis and produced more combustible gas products with CO2 removal. At 700 °C, adding CSC promoted the combustible gas yields and greatly reduced CO2 by 96.9 %. And the corresponding LHV of pyrolysis gas products increased by 26.8 % and reached up to 33.7 MJ/N m3. Additionally, TG-FTIR analysis revealed that adding CSC reduced the formation temperature of CH4. Importantly, although there was only 35.5 wt% of Ca in CSC, CSC exhibited almost the same sorption-catalysis-enhanced effects compared to pure CaO. These findings suggest that biochar derived from crab shell has the potential to replace CaO for enhancing sludge pyrolysis into value-added fuel products.","PeriodicalId":51069,"journal":{"name":"International Journal of Chemical Reactor Engineering","volume":" 14","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139791079","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Sorption-catalysis-enhanced effects of crab shell derived CaO-based biochar addition on the pyrolysis of waste cooking oil fried sludge 添加蟹壳衍生氧化钙生物炭对热解废弃食用油油炸污泥的吸附催化增强效应

IF 1.6 4区工程技术

International Journal of Chemical Reactor Engineering Pub Date : 2024-02-08 DOI: 10.1515/ijcre-2023-0107

Yanhua Li, Long Wu, Qing Xu, Zhanyong Li

{"title":"Sorption-catalysis-enhanced effects of crab shell derived CaO-based biochar addition on the pyrolysis of waste cooking oil fried sludge","authors":"Yanhua Li, Long Wu, Qing Xu, Zhanyong Li","doi":"10.1515/ijcre-2023-0107","DOIUrl":"https://doi.org/10.1515/ijcre-2023-0107","url":null,"abstract":"\u0000 In order to promote the yield and calorific value of combustible gas products in the pyrolysis, a CaO-based biochar (CSC) derived from waste crab shell was used as a low-cost sorption-enhanced catalyst to enhance oil-fried sludge (OS) pyrolysis. The effects of CSC addition and pyrolysis temperature on OS pyrolysis characteristics were analyzed in detail. The results indicated that adding CSC significantly enhanced OS pyrolysis and produced more combustible gas products with CO2 removal. At 700 °C, adding CSC promoted the combustible gas yields and greatly reduced CO2 by 96.9 %. And the corresponding LHV of pyrolysis gas products increased by 26.8 % and reached up to 33.7 MJ/N m3. Additionally, TG-FTIR analysis revealed that adding CSC reduced the formation temperature of CH4. Importantly, although there was only 35.5 wt% of Ca in CSC, CSC exhibited almost the same sorption-catalysis-enhanced effects compared to pure CaO. These findings suggest that biochar derived from crab shell has the potential to replace CaO for enhancing sludge pyrolysis into value-added fuel products.","PeriodicalId":51069,"journal":{"name":"International Journal of Chemical Reactor Engineering","volume":"77 2","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139850980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Investigations of the mixing efficiency of five novel micromixer designs with backward arrow inlet using the Villermaux Dushman protocol 使用 Villermaux Dushman 协议研究五种新型微搅拌器设计的后向箭头入口的搅拌效率

IF 1.6 4区工程技术

International Journal of Chemical Reactor Engineering Pub Date : 2024-02-01 DOI: 10.1515/ijcre-2023-0110

Kingsley Safo, Joshua Anani, A. H. El-Shazly

{"title":"Investigations of the mixing efficiency of five novel micromixer designs with backward arrow inlet using the Villermaux Dushman protocol","authors":"Kingsley Safo, Joshua Anani, A. H. El-Shazly","doi":"10.1515/ijcre-2023-0110","DOIUrl":"https://doi.org/10.1515/ijcre-2023-0110","url":null,"abstract":"\u0000 This study explores and analyzes the mixing efficiency of five innovative micromixers, each featuring serpentine microchannels, through comprehensive experimentation. The mixing experiments were conducted on micromixers with distinct shapes: backward arrow, loop, square, circular, and box waves, all equipped with backward arrow-shaped inlets, using the Villermaux–Dushman protocol. The assessment of mixing performance was carried out across a range of Reynolds numbers (Re) from 100 to 700, accompanied by varying pressure drop measurements. The efficiency of mixing was determined using ultraviolet spectrophotometry to measure the absorbance values and times for mixed fluids from the five micromixers. At Re values greater than 100, the mixing performance ranked as follows: Square-wave > Circular-wave > Box-wave > Loop-wave > Backward Arrow-shaped micromixers. Factors such as repeated perturbations, the presence of crests and troughs, the angle of the channels, and the split and recombination effects played significant roles in these outcomes. With increasing Re from 100 to 700, we observed progressive and consistent results across all microchannels. Remarkably, at a broad range of Reynolds numbers, the five micromixers demonstrated superior mixing performance compared to designs based on unbalanced split and collisions, achieving an impressive mixing efficiency of over 93 %, while keeping the pressure drop under 80 kPa. This pressure drop range is suitable for a variety of lab-on-a-chip and micro-total analysis systems. Furthermore, the experimental results show that the mixing performance of microfluidic systems can be improved by incorporating the presented design method of microchannel shapes, especially the Square-wave.","PeriodicalId":51069,"journal":{"name":"International Journal of Chemical Reactor Engineering","volume":"168 1-4","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139877885","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Investigations of the mixing efficiency of five novel micromixer designs with backward arrow inlet using the Villermaux Dushman protocol 使用 Villermaux Dushman 协议研究五种新型微搅拌器设计的后向箭头入口的搅拌效率

IF 1.6 4区工程技术

International Journal of Chemical Reactor Engineering Pub Date : 2024-02-01 DOI: 10.1515/ijcre-2023-0110

Kingsley Safo, Joshua Anani, A. H. El-Shazly

{"title":"Investigations of the mixing efficiency of five novel micromixer designs with backward arrow inlet using the Villermaux Dushman protocol","authors":"Kingsley Safo, Joshua Anani, A. H. El-Shazly","doi":"10.1515/ijcre-2023-0110","DOIUrl":"https://doi.org/10.1515/ijcre-2023-0110","url":null,"abstract":"\u0000 This study explores and analyzes the mixing efficiency of five innovative micromixers, each featuring serpentine microchannels, through comprehensive experimentation. The mixing experiments were conducted on micromixers with distinct shapes: backward arrow, loop, square, circular, and box waves, all equipped with backward arrow-shaped inlets, using the Villermaux–Dushman protocol. The assessment of mixing performance was carried out across a range of Reynolds numbers (Re) from 100 to 700, accompanied by varying pressure drop measurements. The efficiency of mixing was determined using ultraviolet spectrophotometry to measure the absorbance values and times for mixed fluids from the five micromixers. At Re values greater than 100, the mixing performance ranked as follows: Square-wave > Circular-wave > Box-wave > Loop-wave > Backward Arrow-shaped micromixers. Factors such as repeated perturbations, the presence of crests and troughs, the angle of the channels, and the split and recombination effects played significant roles in these outcomes. With increasing Re from 100 to 700, we observed progressive and consistent results across all microchannels. Remarkably, at a broad range of Reynolds numbers, the five micromixers demonstrated superior mixing performance compared to designs based on unbalanced split and collisions, achieving an impressive mixing efficiency of over 93 %, while keeping the pressure drop under 80 kPa. This pressure drop range is suitable for a variety of lab-on-a-chip and micro-total analysis systems. Furthermore, the experimental results show that the mixing performance of microfluidic systems can be improved by incorporating the presented design method of microchannel shapes, especially the Square-wave.","PeriodicalId":51069,"journal":{"name":"International Journal of Chemical Reactor Engineering","volume":"21 5","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139817847","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Molecular dynamics simulation of microstructure and thermophysical properties of LiCl–CaCl2 eutectic molten salt 分子动力学模拟 LiCl-CaCl2 共晶熔盐的微观结构和热物理性质

IF 1.6 4区工程技术

International Journal of Chemical Reactor Engineering Pub Date : 2024-01-08 DOI: 10.1515/ijcre-2023-0221

J. Liang, Huilin Zhang, Dongxing Huo, Hui Li

{"title":"Molecular dynamics simulation of microstructure and thermophysical properties of LiCl–CaCl2 eutectic molten salt","authors":"J. Liang, Huilin Zhang, Dongxing Huo, Hui Li","doi":"10.1515/ijcre-2023-0221","DOIUrl":"https://doi.org/10.1515/ijcre-2023-0221","url":null,"abstract":"Abstract Chloride molten salt systems are widely used as electrolytes for molten salt electrolysis because of their relatively low eutectic temperatures and good thermal stability, but there is a serious lack of data on the thermophysical properties of chloride molten salts at elevated temperatures, whereas the nature of the electrolyte is very important for the electrolysis process. In this paper, the variation of the microstructure and thermophysical properties of the binary mixed LiCl–CaCl2 molten salt system with temperature and composition is calculated using molecular dynamics (MD) simulations based on the BMH potential. The microscopic conformations observed in LiCl–CaCl2 molten salts are mainly irregular, distorted tetrahedra and octahedra, which dynamically coexist, as analyzed by the radial distribution function, coordination number and angular distribution function. In addition, the effects of temperature and composition on the density, ionic self-diffusion coefficient, shear viscosity, and ionic conductivity of the molten salts were investigated, and the relationships of the thermophysical properties of LiCl–CaCl2 molten salts with temperature and composition were obtained, which provide fundamental thermophysical data for the molten salt electrolytes.","PeriodicalId":51069,"journal":{"name":"International Journal of Chemical Reactor Engineering","volume":"12 12","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139380186","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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