Industrial & Engineering Chemistry Research最新文献

{"title":"Digital Design of an Integrated Continuous Crystallization, Wet Milling and Classification System with Recycle for Purity and Crystal Size Distribution Control","authors":"Rojan Parvaresh, Zoltan K. Nagy","doi":"10.1021/acs.iecr.4c03749","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03749","url":null,"abstract":"In recent years, continuous crystallization has gained interest in the pharmaceutical sector due to its lower manufacturing costs and maintenance. However, controlling multiple critical quality attributes (CQAs) simultaneously is challenging due to trade-offs between various mechanisms influenced by limited operating conditions. To enhance the controllability, crystallization is often integrated with other unit operations, requiring an overall process designed as an integrated system. This paper focuses on a continuous 3-stage crystallization, wet milling, and classification system within a quality-by-digital design (QbDD) framework. Emphasizing process intensification and sustainability, the system incorporates recycling to increase robustness. The attainable region of the crystal size and impurity is broadened through recirculation and the integration of downstream units. The effects of design variables on start-up behavior are also analyzed, and kinetic parameter uncertainties are studied for robustness. Validation experiments confirm that the digital design successfully predicts the system behavior for CQAs of crystal size and impurity.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"117 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143050278","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}

{"title":"Application of Hierarchical H–Y Zeolites in Hydroxyalkylation–Alkylation of 2-Methylfuran with Furfural to Produce Jet Fuel Precursors","authors":"Odiri K. Siakpebru, Lakshmiprasad Gurrala, Anoop Uchagawkar, Oliver Norris, Jared Bartlett, Ana Rita C. Morais","doi":"10.1021/acs.iecr.4c03317","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03317","url":null,"abstract":"Producing jet fuel-range alkanes from lignocellulosic biomass is critical for achieving carbon neutrality in the aviation industry. However, carbon–carbon (C–C) coupling reactions are required to increase the molecular weight of hydrocarbon precursors, which can be further processed to yield jet fuel-range alkanes. In this work, two different hierarchical H–Y zeolites (H–Y-mod-1 and H–Y-mod-2) were synthesized using a surfactant-templating method to catalyze the hydroxyalkylation–alkylation (HAA) reactions of 2-methylfuran (2-MF) with furfural (FF) to produce a C₁₅ hydrocarbon precursor. Specifically, hierarchical H–Y-mod-1 zeolite achieved a ninefold increase in C₁₅ precursor yield (71.7 ± 0.2 mol %) compared to parental H–Y zeolite (4.3 ± 0.1 mol %) at 80 °C for 5 h of residence time. This enhanced catalytic activity of the hierarchical H–Y-mod-1 zeolite was attributed to its mesoporosity and strong Brønsted acidity in comparison to parental H–Y. Catalyst recyclability studies showed that hierarchical H–Y-mod-1 can be used up to three times, with a 28.7% decrease in C₁₅ yield only after the third recycling cycle. These findings suggest that fine-tuned acidic zeolites can be leveraged to catalyze HAA reactions to produce jet fuel precursors.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"16 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143050277","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}

{"title":"Digital Design of an Integrated Continuous Crystallization, Wet Milling and Classification System with Recycle for Purity and Crystal Size Distribution Control","authors":"Rojan Parvaresh,&nbsp; and ,&nbsp;Zoltan K. Nagy*,&nbsp;","doi":"10.1021/acs.iecr.4c0374910.1021/acs.iecr.4c03749","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03749https://doi.org/10.1021/acs.iecr.4c03749","url":null,"abstract":"<p >In recent years, continuous crystallization has gained interest in the pharmaceutical sector due to its lower manufacturing costs and maintenance. However, controlling multiple critical quality attributes (CQAs) simultaneously is challenging due to trade-offs between various mechanisms influenced by limited operating conditions. To enhance the controllability, crystallization is often integrated with other unit operations, requiring an overall process designed as an integrated system. This paper focuses on a continuous 3-stage crystallization, wet milling, and classification system within a quality-by-digital design (QbDD) framework. Emphasizing process intensification and sustainability, the system incorporates recycling to increase robustness. The attainable region of the crystal size and impurity is broadened through recirculation and the integration of downstream units. The effects of design variables on start-up behavior are also analyzed, and kinetic parameter uncertainties are studied for robustness. Validation experiments confirm that the digital design successfully predicts the system behavior for CQAs of crystal size and impurity.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 5","pages":"2858–2871 2858–2871"},"PeriodicalIF":3.8,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143126994","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}

{"title":"Precision Pore Structure Optimization of Asphalt-Derived Porous Carbon for Effective Adsorption of Dichloromethane: Molecular Simulation and Experimental Study","authors":"Qianyu Wang,&nbsp;Yuming Zhang*,&nbsp;Zhenjiang Guo,&nbsp;Emmanuel Oluwaseyi Fagbohun,&nbsp;Limin Wang and Yanbin Cui*,&nbsp;","doi":"10.1021/acs.iecr.4c0443410.1021/acs.iecr.4c04434","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04434https://doi.org/10.1021/acs.iecr.4c04434","url":null,"abstract":"<p >The pore size distribution of porous carbon is crucial for efficient dichloromethane (DCM) adsorption. This study employed Grand Canonical Monte Carlo simulations to identify an optimal pore size range of 0.4–1.0 nm for DCM adsorption. Experimentally, microporous carbons were synthesized from asphalt using K₂CO₃ as an activator, with pore structures tailored by varying activation conditions. The optimized sample achieved a maximum adsorption capacity of 210 mg/g (<i>C</i>₀ = 400 ppm, <i>T</i> = 25 °C), demonstrating a strong correlation (<i>R</i>² = 0.997) between pore volume (&lt;1.0 nm) and adsorption capacity, consistent with simulation predictions. Isotherm and thermodynamic analyses indicated that the adsorption process adhered to the Langmuir and Dubinin–Radushkevich models (<i>R</i>² &gt; 0.99) and was spontaneous and exothermic. Reusability tests showed 91% of the adsorption capacity retention after five cycles, highlighting the material’s practical potential. These findings provide insights into DCM adsorption mechanisms and guidelines for designing efficient porous carbons.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 5","pages":"2946–2957 2946–2957"},"PeriodicalIF":3.8,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143126996","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}

{"title":"Derivative-Free Domain-Informed Data-Driven Discovery of Sparse Kinetic Models","authors":"Siddharth Prabhu,&nbsp;Nick Kosir,&nbsp;Mayuresh V. Kothare* and Srinivas Rangarajan*,&nbsp;","doi":"10.1021/acs.iecr.4c0298110.1021/acs.iecr.4c02981","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02981https://doi.org/10.1021/acs.iecr.4c02981","url":null,"abstract":"<p >Developing data-driven kinetic models from reaction data is valuable for inferring the underlying reactions and designing reactive processes without needing first-principles models. However, recently developed techniques to learn interpretable dynamical models from data are susceptible to inherent experimental noise, especially in reaction kinetics data. Here, we address these issues by (1) employing a new derivative-free technique for sparse identification of dynamical equations that approximates the integral rather than the derivative (which we call as <i>DF-SINDy</i>) and (2) including domain information such as mass balance and chemistry information. We demonstrate this using retrospective examples to recover the true (known) governing equations from synthetic data under varying noise levels, sampling frequencies, and number of experiments. We observe that (1) models discovered from <i>DF-SINDy</i> have lower errors than those discovered from <i>SINDy</i> ( <cite><i>Proc. Natl.Acad. Sci. U.S.A.</i></cite> <span>2016</span>, <em>113</em>, 3932−3937, DOI: 10.1073/pnas.1517384113) and (2) adding domain knowledge further helps recover correct terms, thereby improving the reliability of the interpretations obtained from these models. This work is chemistry agnostic and represents a step toward developing domain-informed interpretable kinetic models for complex reaction networks.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 5","pages":"2601–2615 2601–2615"},"PeriodicalIF":3.8,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.iecr.4c02981","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143127133","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}

{"title":"Derivative-Free Domain-Informed Data-Driven Discovery of Sparse Kinetic Models","authors":"Siddharth Prabhu, Nick Kosir, Mayuresh V. Kothare, Srinivas Rangarajan","doi":"10.1021/acs.iecr.4c02981","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02981","url":null,"abstract":"Developing data-driven kinetic models from reaction data is valuable for inferring the underlying reactions and designing reactive processes without needing first-principles models. However, recently developed techniques to learn interpretable dynamical models from data are susceptible to inherent experimental noise, especially in reaction kinetics data. Here, we address these issues by (1) employing a new derivative-free technique for sparse identification of dynamical equations that approximates the integral rather than the derivative (which we call as <i>DF-SINDy</i>) and (2) including domain information such as mass balance and chemistry information. We demonstrate this using retrospective examples to recover the true (known) governing equations from synthetic data under varying noise levels, sampling frequencies, and number of experiments. We observe that (1) models discovered from <i>DF-SINDy</i> have lower errors than those discovered from <i>SINDy</i> ( <cite><i>Proc. Natl.\u0000Acad. Sci. U.S.A.</i></cite> <span>2016</span>, <em>113</em>, 3932−3937, DOI: 10.1073/pnas.1517384113) and (2) adding domain knowledge further helps recover correct terms, thereby improving the reliability of the interpretations obtained from these models. This work is chemistry agnostic and represents a step toward developing domain-informed interpretable kinetic models for complex reaction networks.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"9 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143044209","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}

{"title":"Precision Pore Structure Optimization of Asphalt-Derived Porous Carbon for Effective Adsorption of Dichloromethane: Molecular Simulation and Experimental Study","authors":"Qianyu Wang, Yuming Zhang, Zhenjiang Guo, Emmanuel Oluwaseyi Fagbohun, Limin Wang, Yanbin Cui","doi":"10.1021/acs.iecr.4c04434","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04434","url":null,"abstract":"The pore size distribution of porous carbon is crucial for efficient dichloromethane (DCM) adsorption. This study employed Grand Canonical Monte Carlo simulations to identify an optimal pore size range of 0.4–1.0 nm for DCM adsorption. Experimentally, microporous carbons were synthesized from asphalt using K₂CO₃ as an activator, with pore structures tailored by varying activation conditions. The optimized sample achieved a maximum adsorption capacity of 210 mg/g (<i>C</i>₀ = 400 ppm, <i>T</i> = 25 °C), demonstrating a strong correlation (<i>R</i>² = 0.997) between pore volume (&lt;1.0 nm) and adsorption capacity, consistent with simulation predictions. Isotherm and thermodynamic analyses indicated that the adsorption process adhered to the Langmuir and Dubinin–Radushkevich models (<i>R</i>² &gt; 0.99) and was spontaneous and exothermic. Reusability tests showed 91% of the adsorption capacity retention after five cycles, highlighting the material’s practical potential. These findings provide insights into DCM adsorption mechanisms and guidelines for designing efficient porous carbons.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"59 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143050279","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}

{"title":"Vitrimers for 3D Printing Technology: Current Status and Future Perspectives","authors":"Ankit Sharma,&nbsp;Avtar Chand,&nbsp;Inderdeep Singh and Bharti Gaur*,&nbsp;","doi":"10.1021/acs.iecr.4c0370510.1021/acs.iecr.4c03705","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03705https://doi.org/10.1021/acs.iecr.4c03705","url":null,"abstract":"<p >Vitrimers are a class of advanced polymeric materials characterized by their dynamic covalent networks, which offer unique properties such as self-healing, reprocessability, and shape memory. The integration of vitrimers into 3D printing technologies presents a significant advancement in the field of additive manufacturing, offering numerous benefits over traditional thermoplastics and thermosets. The use of vitrimers in 3D printing, leverages their ability to be cured and reformed under specific conditions, such as exposure to light or heat. Vitrimers enable the production of high-resolution parts that can be easily repaired or recycled, addressing key environmental concerns associated with traditional polymers. Their dynamic nature not only extends the life of printed components but also reduces waste and promotes sustainability by enabling the recycling of materials. Recent developments in vitrimers for 3D printing have focused on optimizing their performance, including enhancing mechanical strength, expanding the range of printable materials, and improving the efficiency of the printing process. Studies have demonstrated that vitrimers can achieve impressive properties such as high tensile strength, elasticity, and thermal stability, making them suitable for various applications. The continued research and development of vitrimers in 3D printing hold promise for advancing the capabilities of additive manufacturing, providing a pathway to more sustainable and versatile materials. By harnessing the unique properties of vitrimers, the industry can push the boundaries of what is possible in material design and functionality, leading to innovative solutions for complex engineering challenges. This article provides a comprehensive review of vitrimers reported in the literature and explores their use as potential materials in various 3D printing techniques. It also offers a detailed insight into present trends and technologies in the field.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 5","pages":"2491–2515 2491–2515"},"PeriodicalIF":3.8,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143127131","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}

{"title":"Recent Advances in the Chemical Recycling of Polyamide for a Sustainable Circular Economy","authors":"Yirong Feng, Xiaoru Quan, Qingya Wang, Yanxin Zhang, Chilong Liu, Xin Yuan, Shuangfei Zhao, Jiming Yang, Wei He, Kai Guo","doi":"10.1021/acs.iecr.4c04711","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04711","url":null,"abstract":"Polyamide (PA) constitutes a class of highly versatile polymers that are employed in the fabrication of fibers, plastics, and membranes. However, the high consumption of the commodity PA has posed a considerable and urgent waste management challenge. As the concept of a circular economy is deeply rooted, there have been numerous circular solutions for PA waste recycling. Chemical recycling processes are powerful tools for managing the end-of-life of PA, obtaining constituent monomers, or other value-added chemical products. To achieve a high depolymerization efficiency as well as monomer selectivity, several chemical recycling processes have been demonstrated. Accordingly, this review summarizes recent advances in the chemical recycling and upcycling of PA (especially PA 6 and PA 66). We highlight three research topics: catalyst development, decomposing agent’s interaction, and process intensification. We expect to provide inspiration for PA depolymerization at different scales, which will contribute to the sustainability of PA throughout its entire lifecycle.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"63 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143044210","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}

{"title":"Vitrimers for 3D Printing Technology: Current Status and Future Perspectives","authors":"Ankit Sharma, Avtar Chand, Inderdeep Singh, Bharti Gaur","doi":"10.1021/acs.iecr.4c03705","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03705","url":null,"abstract":"Vitrimers are a class of advanced polymeric materials characterized by their dynamic covalent networks, which offer unique properties such as self-healing, reprocessability, and shape memory. The integration of vitrimers into 3D printing technologies presents a significant advancement in the field of additive manufacturing, offering numerous benefits over traditional thermoplastics and thermosets. The use of vitrimers in 3D printing, leverages their ability to be cured and reformed under specific conditions, such as exposure to light or heat. Vitrimers enable the production of high-resolution parts that can be easily repaired or recycled, addressing key environmental concerns associated with traditional polymers. Their dynamic nature not only extends the life of printed components but also reduces waste and promotes sustainability by enabling the recycling of materials. Recent developments in vitrimers for 3D printing have focused on optimizing their performance, including enhancing mechanical strength, expanding the range of printable materials, and improving the efficiency of the printing process. Studies have demonstrated that vitrimers can achieve impressive properties such as high tensile strength, elasticity, and thermal stability, making them suitable for various applications. The continued research and development of vitrimers in 3D printing hold promise for advancing the capabilities of additive manufacturing, providing a pathway to more sustainable and versatile materials. By harnessing the unique properties of vitrimers, the industry can push the boundaries of what is possible in material design and functionality, leading to innovative solutions for complex engineering challenges. This article provides a comprehensive review of vitrimers reported in the literature and explores their use as potential materials in various 3D printing techniques. It also offers a detailed insight into present trends and technologies in the field.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"7 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143044212","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}