Nikhila C. Paranamana, Amit K. Datta, Quinton K. Wyatt, Ryan C. Gettler, Andreas Werbrouck, Matthias J. Young
Many next‐generation materials for Li‐ion batteries are limited by material instabilities. To stabilize these materials, ultrathin, protective coatings are needed that conduct both lithium ions and electrons. Here, we demonstrate a hybrid chemistry combining molecular layer deposition (MLD) of trimethylaluminum (TMA) and p‐hydroquinone (HQ) with oxidative molecular layer deposition (oMLD) of molybdenum pentachloride (MoCl5) and HQ to enable vapor‐phase molecular layer growth of poly(p‐hydroquinone) (PHQ)—a mixed electron and lithium ion conducting polymer. We employ quartz crystal microbalance (QCM) studies to understand the chemical mechanism and demonstrate controlled linear growth with a 0.5 nm/cycle growth rate. Spectroscopic characterization indicates that this hybrid MLD/oMLD chemistry polymerizes surface HQ monomers from the TMA‐HQ chemistry to produce PHQ. The polymerization to PHQ improves air stability over MLD TMA‐HQ films without crosslinking. Electrochemical measurements on hybrid MLD/oMLD films indicate electronic conductivity of ~10−9 S/cm and a Li‐ion conductivity of ~10−4 S/cm. While these coatings show promise for Li‐ion battery applications, this work focuses on establishing the coating chemistry and future studies are needed to examine the stability, structure, and cycling performance of these coatings in full Li‐ion cells.
{"title":"Molecular layer deposition of polyhydroquinone thin films for Li‐ion battery applications","authors":"Nikhila C. Paranamana, Amit K. Datta, Quinton K. Wyatt, Ryan C. Gettler, Andreas Werbrouck, Matthias J. Young","doi":"10.1002/aic.18613","DOIUrl":"https://doi.org/10.1002/aic.18613","url":null,"abstract":"Many next‐generation materials for Li‐ion batteries are limited by material instabilities. To stabilize these materials, ultrathin, protective coatings are needed that conduct both lithium ions and electrons. Here, we demonstrate a hybrid chemistry combining molecular layer deposition (MLD) of trimethylaluminum (TMA) and p‐hydroquinone (HQ) with oxidative molecular layer deposition (oMLD) of molybdenum pentachloride (MoCl<jats:sub>5</jats:sub>) and HQ to enable vapor‐phase molecular layer growth of poly(p‐hydroquinone) (PHQ)—a mixed electron and lithium ion conducting polymer. We employ quartz crystal microbalance (QCM) studies to understand the chemical mechanism and demonstrate controlled linear growth with a 0.5 nm/cycle growth rate. Spectroscopic characterization indicates that this hybrid MLD/oMLD chemistry polymerizes surface HQ monomers from the TMA‐HQ chemistry to produce PHQ. The polymerization to PHQ improves air stability over MLD TMA‐HQ films without crosslinking. Electrochemical measurements on hybrid MLD/oMLD films indicate electronic conductivity of ~10<jats:sup>−9</jats:sup> S/cm and a Li‐ion conductivity of ~10<jats:sup>−4</jats:sup> S/cm. While these coatings show promise for Li‐ion battery applications, this work focuses on establishing the coating chemistry and future studies are needed to examine the stability, structure, and cycling performance of these coatings in full Li‐ion cells.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142276743","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}
Youzhi Li, Dashuai Wang, Hualong Liu, Yanran Bao, Xuesong Zhao, Chen Sun, Zhongjian Li, Lecheng Lei, Yang Hou, Bin Yang
Excavating highly efficient and cost-effective non-noble metal single-atom catalysts for electrocatalytic CO2 reduction reaction (CO2RR) is of paramount significance. However, the general and universal strategy for designing atomically dispersed metals as accessible active sites is still in its infancy. Herein, we reported a general sol–gel pore-confined strategy for preparing a series of isolated transition metal single atoms (Fe/Co/Ni/Cu) anchored on nitrogen-doped carbon matrix. Benefiting from synergistic effect of M-N4 coordination and neighboring N doping, the Fe-N4-C catalyst exhibited superior capability with a Faradaic efficiency of 96.9%, achieving highly stable electrocatalytic activity for more than 20 h. Density functional theory (DFT) calculations further revealed the changes in the dxz orbital of Fe, with a decrease in the out-of-plane component. Thus, a lower free energy barrier (ΔG) in thermodynamic pathway and the accelerated proton transfer to *COOH in kinetic pathway both enhanced electrocatalytic process.
{"title":"Sol–gel pore-confined strategy to synthesize atomically dispersed metal sites for enhanced CO2 electroreduction","authors":"Youzhi Li, Dashuai Wang, Hualong Liu, Yanran Bao, Xuesong Zhao, Chen Sun, Zhongjian Li, Lecheng Lei, Yang Hou, Bin Yang","doi":"10.1002/aic.18587","DOIUrl":"https://doi.org/10.1002/aic.18587","url":null,"abstract":"Excavating highly efficient and cost-effective non-noble metal single-atom catalysts for electrocatalytic CO<sub>2</sub> reduction reaction (CO<sub>2</sub>RR) is of paramount significance. However, the general and universal strategy for designing atomically dispersed metals as accessible active sites is still in its infancy. Herein, we reported a general sol–gel pore-confined strategy for preparing a series of isolated transition metal single atoms (Fe/Co/Ni/Cu) anchored on nitrogen-doped carbon matrix. Benefiting from synergistic effect of M-N<sub>4</sub> coordination and neighboring N doping, the Fe-N<sub>4</sub>-C catalyst exhibited superior capability with a Faradaic efficiency of 96.9%, achieving highly stable electrocatalytic activity for more than 20 h. Density functional theory (DFT) calculations further revealed the changes in the d<sub>xz</sub> orbital of Fe, with a decrease in the out-of-plane component. Thus, a lower free energy barrier (ΔG) in thermodynamic pathway and the accelerated proton transfer to *COOH in kinetic pathway both enhanced electrocatalytic process.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142247062","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}
Zhuo Lin Li, Yun Hao Feng, Jie Jiao, Xin Yu Ju, Lingyun Yu, Guo Liang Zhang, Ruixing Yu, Bo Zhi Chen, Xin Dong Guo
Exploring the molecular mechanisms underlying insulin analogs is important for protein engineering to design innovative drug proteins. Insulin aspart (IAsp) and insulin degludec (IDeg) are representative examples of insulin analogs with distinct release profiles synthesized by targeted mutagenesis in protein engineering. Despite their importance in diabetes treatment, there remains a gap in our understanding of the molecular basis for their differential release mechanisms. In this study, ordinary molecular dynamics simulation and steered molecular dynamics are utilized to investigate the structural stability, solubility analysis, and monomer interactions of these insulins, with the aim to explain the mesoscale differences between the two insulin release mechanisms. Simulation findings have further been validated through experimental verification, shedding light on the intricate mechanisms underlying insulin release and providing valuable insights into pharmaceutical implications and potential advancements in the design of insulin therapy.
{"title":"Why insulin aspart and insulin degludec exhibit distinct release mechanisms","authors":"Zhuo Lin Li, Yun Hao Feng, Jie Jiao, Xin Yu Ju, Lingyun Yu, Guo Liang Zhang, Ruixing Yu, Bo Zhi Chen, Xin Dong Guo","doi":"10.1002/aic.18609","DOIUrl":"https://doi.org/10.1002/aic.18609","url":null,"abstract":"Exploring the molecular mechanisms underlying insulin analogs is important for protein engineering to design innovative drug proteins. Insulin aspart (IAsp) and insulin degludec (IDeg) are representative examples of insulin analogs with distinct release profiles synthesized by targeted mutagenesis in protein engineering. Despite their importance in diabetes treatment, there remains a gap in our understanding of the molecular basis for their differential release mechanisms. In this study, ordinary molecular dynamics simulation and steered molecular dynamics are utilized to investigate the structural stability, solubility analysis, and monomer interactions of these insulins, with the aim to explain the mesoscale differences between the two insulin release mechanisms. Simulation findings have further been validated through experimental verification, shedding light on the intricate mechanisms underlying insulin release and providing valuable insights into pharmaceutical implications and potential advancements in the design of insulin therapy.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142247057","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 synthesis of large‐scale integrated water networks is typically formulated as nonconvex mixed‐integer quadratic constrained programming (MIQCP) or QCP problems. With the complexity arising from bilinear terms in modeling mass flows of contaminants and binary variables representing the presence of units or streams, numerous local optima exist, thus presenting a significant optimization challenge. This study introduces a deterministic global optimization algorithm based on mixed‐integer programming (MIP) to tackle such problems. The approach involves dynamically strengthening the relaxed problems to converge towards the original problems. A simultaneous partition strategy is proposed combining locally uniform division with dynamic partitioned variables choosing. Furthermore, several adaptive bound contraction schemes are introduced to efficiently manage the size of the relaxed problems, assisting in accelerating the solution process. The algorithm's effectiveness and robustness are demonstrated with a large test set, showing superior performance compared to commercial solvers specifically on MIQCP problems.
{"title":"Global optimization for large‐scale water network synthesis based on dynamic partition and adaptive bound tightening","authors":"Wenjin Zhou, Linlin Liu, Jian Du","doi":"10.1002/aic.18607","DOIUrl":"https://doi.org/10.1002/aic.18607","url":null,"abstract":"The synthesis of large‐scale integrated water networks is typically formulated as nonconvex mixed‐integer quadratic constrained programming (MIQCP) or QCP problems. With the complexity arising from bilinear terms in modeling mass flows of contaminants and binary variables representing the presence of units or streams, numerous local optima exist, thus presenting a significant optimization challenge. This study introduces a deterministic global optimization algorithm based on mixed‐integer programming (MIP) to tackle such problems. The approach involves dynamically strengthening the relaxed problems to converge towards the original problems. A simultaneous partition strategy is proposed combining locally uniform division with dynamic partitioned variables choosing. Furthermore, several adaptive bound contraction schemes are introduced to efficiently manage the size of the relaxed problems, assisting in accelerating the solution process. The algorithm's effectiveness and robustness are demonstrated with a large test set, showing superior performance compared to commercial solvers specifically on MIQCP problems.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142236182","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}
Zhizhen Yao, Hongyan Cao, Kai Qu, Yixing Wang, Weiyi Xu, Zhiyuan Yi, Qing Li, Kang Huang, Zhi Xu
Mixed matrix membranes (MMMs) combining functional fillers with polymer matrices hold promise for high‐efficiency separation. However, it remains a great challenge to enhance the loading to fully harness the capabilities of the fillers. Herein, we introduced RUB‐15 nanosheets as fillers for MMMs to approach parallel alignment of nanosheets within the matrix, thus achieving a high‐loading rate of up to 55 wt% and constructing fast and continuous mass transfer channels. The parallel orientation reduced the occurrence of defects, which played a critical role in enhancing separation. An optimized membrane with a 50 wt% loading rate exhibited exceptional H2/CO2 gas separation performance with H2 permeability of 1934 Barrer and selectivity of 44.5, maintaining a separation factor of 16.7 at 125°C. This study maximizes the performance of porous functional fillers within the membrane by enhancing gas separation capabilities through the ordered alignment of nanosheets and provides valuable insights for future membrane development.
{"title":"Ordered 2D RUB‐15 nanosheets with high loading in mixed matrix membranes for H2/CO2 separation","authors":"Zhizhen Yao, Hongyan Cao, Kai Qu, Yixing Wang, Weiyi Xu, Zhiyuan Yi, Qing Li, Kang Huang, Zhi Xu","doi":"10.1002/aic.18606","DOIUrl":"https://doi.org/10.1002/aic.18606","url":null,"abstract":"Mixed matrix membranes (MMMs) combining functional fillers with polymer matrices hold promise for high‐efficiency separation. However, it remains a great challenge to enhance the loading to fully harness the capabilities of the fillers. Herein, we introduced RUB‐15 nanosheets as fillers for MMMs to approach parallel alignment of nanosheets within the matrix, thus achieving a high‐loading rate of up to 55 wt% and constructing fast and continuous mass transfer channels. The parallel orientation reduced the occurrence of defects, which played a critical role in enhancing separation. An optimized membrane with a 50 wt% loading rate exhibited exceptional H<jats:sub>2</jats:sub>/CO<jats:sub>2</jats:sub> gas separation performance with H<jats:sub>2</jats:sub> permeability of 1934 Barrer and selectivity of 44.5, maintaining a separation factor of 16.7 at 125°C. This study maximizes the performance of porous functional fillers within the membrane by enhancing gas separation capabilities through the ordered alignment of nanosheets and provides valuable insights for future membrane development.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142231319","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 application of machine learning (ML) techniques in materials science has revolutionized the pace and scope of materials research and design. In the case of metal–organic frameworks (MOFs), a promising class of materials due to their tunable properties and versatile applications in gas adsorption and separation, ML has helped survey the vast material space. This study explores the integration of reinforcement learning (RL), specifically Q-learning, within an active learning (AL) context, combined with Gaussian processes (GPs) for predictive modeling of adsorption in MOFs. We demonstrate the effectiveness of the RL-driven framework in guiding the selection of training data points and optimizing predictive model performance for methane and carbon dioxide adsorption, using two different reward metrics. Our results highlight the integration of RL as an AL method for adsorption predictions in MFs, and how it compares to a previously implemented AL scheme.
机器学习（ML）技术在材料科学中的应用彻底改变了材料研究与设计的速度和范围。金属有机框架（MOFs）是一类前景广阔的材料，具有可调整的特性，可广泛应用于气体吸附和分离领域。本研究探讨了在主动学习（AL）背景下整合强化学习（RL），特别是 Q-learning，并结合高斯过程（GPs），对 MOFs 的吸附进行预测建模。我们利用两种不同的奖励指标，展示了 RL 驱动框架在指导选择训练数据点和优化甲烷与二氧化碳吸附预测模型性能方面的有效性。我们的研究结果强调了将 RL 作为 AL 方法整合到 MFs 吸附预测中，以及它与之前实施的 AL 方案的可比性。
{"title":"Optimizing the prediction of adsorption in metal–organic frameworks leveraging Q-learning","authors":"Etinosa Osaro, Yamil J. Colón","doi":"10.1002/aic.18611","DOIUrl":"https://doi.org/10.1002/aic.18611","url":null,"abstract":"The application of machine learning (ML) techniques in materials science has revolutionized the pace and scope of materials research and design. In the case of metal–organic frameworks (MOFs), a promising class of materials due to their tunable properties and versatile applications in gas adsorption and separation, ML has helped survey the vast material space. This study explores the integration of reinforcement learning (RL), specifically Q-learning, within an active learning (AL) context, combined with Gaussian processes (GPs) for predictive modeling of adsorption in MOFs. We demonstrate the effectiveness of the RL-driven framework in guiding the selection of training data points and optimizing predictive model performance for methane and carbon dioxide adsorption, using two different reward metrics. Our results highlight the integration of RL as an AL method for adsorption predictions in MFs, and how it compares to a previously implemented AL scheme.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142171231","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}
Chromatographic separation processes are described by nonlinear partial differential and algebraic equations, which may result in high computational cost, hindering further online applications. To decrease the computational burden, different data-driven modeling approaches can be implemented. In this work, we investigate different strategies of data-driven modeling for chromatographic processes, using artificial neural networks to predict pseudo-dynamic elution profiles, without the use of explicit temporal information. We assess the performance of the surrogates trained on different dataset sizes, achieving good predictions with a minimum of 3400 data points. Different activation functions are used and evaluated against the original high-fidelity model, using accuracy, interpolation, and simulation time as performance metrics. Based on these metrics, the best performing data-driven models are implemented in a process optimization framework. The results indicate that data-driven models can capture the nonlinear profile of the process and that can be considered as reliable surrogates used to aid process development.
{"title":"Assessment of data-driven modeling approaches for chromatographic separation processes","authors":"Foteini Michalopoulou, Maria M. Papathanasiou","doi":"10.1002/aic.18600","DOIUrl":"https://doi.org/10.1002/aic.18600","url":null,"abstract":"Chromatographic separation processes are described by nonlinear partial differential and algebraic equations, which may result in high computational cost, hindering further online applications. To decrease the computational burden, different data-driven modeling approaches can be implemented. In this work, we investigate different strategies of data-driven modeling for chromatographic processes, using artificial neural networks to predict pseudo-dynamic elution profiles, without the use of explicit temporal information. We assess the performance of the surrogates trained on different dataset sizes, achieving good predictions with a minimum of 3400 data points. Different activation functions are used and evaluated against the original high-fidelity model, using accuracy, interpolation, and simulation time as performance metrics. Based on these metrics, the best performing data-driven models are implemented in a process optimization framework. The results indicate that data-driven models can capture the nonlinear profile of the process and that can be considered as reliable surrogates used to aid process development.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142161121","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}
E. Ribeiro, V. Goetz, C. Dezani, C. Caliot, G. Plantard
A dispersed plug flow heterogeneous photocatalytic reactor is investigated. A two-dimensional (2D) model adapted to the media, a photocatalyst supported on a macroporous ceramic foam, was built. It is based on the couplings at the local scale between mass transfer, radiative transfer, and reaction kinetics. The simulations are compared to experimental results obtained in the case of the degradation of a target organic micro-pollutant. The 2D concentration fields resulting from these couplings bring to light the very specific characteristic operation of the photoreactor. They allow the low performances of the dispersed plug flow mode when compared to the perfectly mixed, a result both unexpected and original, to be explained. Simulations also reveal the major influence of the foam thickness, the characteristic dimension of the radiative transfer, on the performance of the dispersed plug flow photoreactor.
{"title":"Dispersed plug flow photocatalytic reactor using TiO2-coated foams, 2D modeling, and experimental operating mode","authors":"E. Ribeiro, V. Goetz, C. Dezani, C. Caliot, G. Plantard","doi":"10.1002/aic.18610","DOIUrl":"https://doi.org/10.1002/aic.18610","url":null,"abstract":"A dispersed plug flow heterogeneous photocatalytic reactor is investigated. A two-dimensional (2D) model adapted to the media, a photocatalyst supported on a macroporous ceramic foam, was built. It is based on the couplings at the local scale between mass transfer, radiative transfer, and reaction kinetics. The simulations are compared to experimental results obtained in the case of the degradation of a target organic micro-pollutant. The 2D concentration fields resulting from these couplings bring to light the very specific characteristic operation of the photoreactor. They allow the low performances of the dispersed plug flow mode when compared to the perfectly mixed, a result both unexpected and original, to be explained. Simulations also reveal the major influence of the foam thickness, the characteristic dimension of the radiative transfer, on the performance of the dispersed plug flow photoreactor.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142166228","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}
Zhe Lang, Gong Chen, Shaofan Yan, Zhijun Zhang, Yang Yang, Ziran Tang, Huilin Zhu, Shuhao Dong, Hang Zhou, Weichang Zhou
This study introduces an approach to enhance the Raman calibration model cross‐scale prediction capabilities in cell cultures. Our investigation centers on the improvement of Raman calibration models along with the scaling‐up of mammalian cell culture processes. Initially, we observed that integrating data from a 50 L run into the original dataset at lab‐scale was an effective strategy for improving prediction accuracy on 1000 L run. Further investigation indicated that this improvement could be attributed to the similarity between the spectra of 50 L with 1000 L. Subsequent investigation unveiled that the spectral variations primarily stemmed from differences between the instruments. This was verified through a direct comparison of two Raman analyzers. Then two pairwise spectral transformation methods, direct standardization (DS) and piecewise DS, both exhibited superior performance in predicting. This research underscores the importance of Raman spectral transfer method to alleviate instrument‐to‐instrument variations in cross‐scale monitoring of cell culture processes.
{"title":"Enhancing cross‐scale Raman in‐line monitoring capability of cell culture process in large‐scale manufacturing","authors":"Zhe Lang, Gong Chen, Shaofan Yan, Zhijun Zhang, Yang Yang, Ziran Tang, Huilin Zhu, Shuhao Dong, Hang Zhou, Weichang Zhou","doi":"10.1002/aic.18608","DOIUrl":"https://doi.org/10.1002/aic.18608","url":null,"abstract":"This study introduces an approach to enhance the Raman calibration model cross‐scale prediction capabilities in cell cultures. Our investigation centers on the improvement of Raman calibration models along with the scaling‐up of mammalian cell culture processes. Initially, we observed that integrating data from a 50 L run into the original dataset at lab‐scale was an effective strategy for improving prediction accuracy on 1000 L run. Further investigation indicated that this improvement could be attributed to the similarity between the spectra of 50 L with 1000 L. Subsequent investigation unveiled that the spectral variations primarily stemmed from differences between the instruments. This was verified through a direct comparison of two Raman analyzers. Then two pairwise spectral transformation methods, direct standardization (DS) and piecewise DS, both exhibited superior performance in predicting. This research underscores the importance of Raman spectral transfer method to alleviate instrument‐to‐instrument variations in cross‐scale monitoring of cell culture processes.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142160845","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 recent advancement in mechanically and chemically robust membranes has led to the capabilities of both reverse osmosis (RO) and pervaporation (PV) for separation of water/organic solvent and organic solvent mixtures. However, their performances are evaluated in different permeation formulas. To address this, we have conducted an analysis using a unified parameter: activity-based permeance. The present study evaluated RO and PV using the same organosilica membrane for the separation of both non-aqueous solvents (methanol/ethanol, methanol/iso-propanol [IPA], and methanol/dimethyl carbonate) and organic solvent-aqueous mixtures (including water with methanol, ethanol, IPA, tert-butanol, and glucose), at concentrations ranging from 0% to 100%. With the use of activity-based permeance, we achieved a consistent evaluation of both PV and RO processes. Moreover, this approach provides prediction of separation performance even in RO and PV.
{"title":"Analysis of reverse osmosis and pervaporation using activity-based permeance: Aqueous and nonaqueous systems","authors":"Norihiro Moriyama, Shun-ichi Shiozaki, Hiroki Nagasawa, Masakoto Kanezashi, Toshinori Tsuru","doi":"10.1002/aic.18585","DOIUrl":"https://doi.org/10.1002/aic.18585","url":null,"abstract":"The recent advancement in mechanically and chemically robust membranes has led to the capabilities of both reverse osmosis (RO) and pervaporation (PV) for separation of water/organic solvent and organic solvent mixtures. However, their performances are evaluated in different permeation formulas. To address this, we have conducted an analysis using a unified parameter: activity-based permeance. The present study evaluated RO and PV using the same organosilica membrane for the separation of both non-aqueous solvents (methanol/ethanol, methanol/iso-propanol [IPA], and methanol/dimethyl carbonate) and organic solvent-aqueous mixtures (including water with methanol, ethanol, IPA, tert-butanol, and glucose), at concentrations ranging from 0% to 100%. With the use of activity-based permeance, we achieved a consistent evaluation of both PV and RO processes. Moreover, this approach provides prediction of separation performance even in RO and PV.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142142819","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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：