Article
Engineering, Chemical
Dong Zhang, Qingjian Li, Valentina Prigiobbe
Summary: This study presents a model for homogeneous viral aggregation based on the population balance equation (PBE) to describe the evolution of aggregate size, coupled with the extended DLVO theory to account for the energy of interaction between viral particles. The model, verified with literature data, can be an effective tool to simulate the evolution of viral aggregates in water and sediments, providing important insights for viral survival and transport.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Multidisciplinary Sciences
Emanuele Scalone, Luca Broggini, Cristina Visentin, Davide Erba, Fran Bacic Toplek, Kaliroi Peqini, Sara Pellegrino, Stefano Ricagno, Cristina Paissoni, Carlo Camilloni
Summary: Understanding the mechanisms of protein aggregation is crucial for treating over 50 incurable diseases. A new hybrid structure model presented in this study effectively captures the essential structural and kinetic aspects of protein aggregation through molecular dynamics simulations. This model can help observe the formation of primary nuclei and the growth of fibrils, providing a structural basis for designing drugs targeting amyloidogenic diseases.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Engineering, Multidisciplinary
Ashok Das, Jitendra Kumar
Summary: This paper aims to develop a detailed one-dimensional population balance modeling (PBM) of spray fluidized bed aggregation (SFBA) process by combining mathematical modeling and Monte Carlo algorithm simulation. The accuracy of the proposed PBM is successfully verified through the comparison with Monte Carlo simulations, demonstrating the effectiveness of the developed model in simulating the aggregation behavior.
APPLIED MATHEMATICAL MODELLING
(2021)
Article
Engineering, Chemical
Umesh Pandey, Anders Runningen, Ljubisa Gavrilovic, Erik A. Jorgensen, Koteswara R. Putta, Kumar R. Rout, Erling Rytter, Edd A. Blekkan, Magne Hillestad
Summary: The detailed kinetic model developed in this study accurately describes the consumption of key components and product distribution in the Fischer-Tropsch synthesis over a commercial catalyst, incorporating a water-assisted CO dissociation mechanism and a novel approach to product distribution modeling. The model parameters are optimized against experimental data under various process conditions, showing a good fit with literature reported values. The model can accurately capture the effects of water and other process variables on the kinetics and product distribution, crucial for the design and optimization of Fischer-Tropsch reactors.
Article
Engineering, Environmental
Li Yang, Yan Zhang, Peng Liu, Chongqing Wang, Yanli Qu, Jingcai Cheng, Chao Yang
Summary: This study focuses on the modeling and control of polymorphic crystallization of indomethacin, revealing that gamma-IMC has an advantage in secondary nucleation rate while the growth rate of alpha-IMC is key in controlling the polymorph outcome. Kinetics of antisolvent crystallization of alpha-IMC and gamma-IMC were determined for the first time through experiments and population balance equation, providing insights for efficient polymorph control of IMC.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Water Resources
Vasileios E. Katzourakis, Constantinos Chrysikopoulos
Summary: The migration of nanoparticles in porous media was investigated using a model developed by Katzourakis and Chrysikopoulos (2021). The model simulated the transport of aggregating nanoparticles under different initial conditions. The aggregation process, modeled after the Smoluchowski population balanced equation, was coupled with the conventional advection-dispersion-attachment equation to form a system of equations governing the transport of aggregating nanoparticles. The results highlighted the importance of considering the initial particle concentration and realistic particle diameter distribution.
ADVANCES IN WATER RESOURCES
(2023)
Article
Chemistry, Multidisciplinary
Seunghwan Kim, Sang Yeol Lee, Ji Woong Chang, Dae Ryook Yang
Summary: A facile method for estimating the kinetics of unseeded batch crystallization was developed through mass and average size measurements. The population balance equation (PBE) was reformulated as a function of both mass and average size to determine mass balance and obtain crystallization kinetics. Inorganic and organic compounds were evaluated, and the method allowed for the extraction of kinetic parameters for crystal nucleation and growth. The predicted crystallization behaviors were validated with experiments, showcasing the usefulness of the developed method for evaluating lumped kinetic parameters of unseeded batch crystallizations.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2023)
Article
Polymer Science
Sang Won Lee, Hyunsung Choi, Gyudo Lee, Yeseong Choi, Hyungbeen Lee, Geehyuk Kim, Hyeyoung Lee, Wonseok Lee, Jinsung Park, Dae Sung Yoon
Summary: The study revealed that repeated thermal perturbation by thermal cycling accelerates the formation rate of amyloid filaments at microliter volumes and produces a new conformation of zigzag-shaped filaments. Specific thermal cycling conditions promote filament formation, and the key structural parameters of filaments can be fine-tuned by selecting different temperature variations.
Article
Chemistry, Multidisciplinary
Sadegh Poozesh, Faisal Algasem, Mohammad A. Azad, Patrick J. Marsac
Summary: The objective of this study is to develop a modeling tool to describe the evolving behavior of multicomponent droplets during drying. The model is validated through comparison with experimental results, and is used to investigate the impact of transport phenomena on shell formation and particle structure.
PHARMACEUTICAL RESEARCH
(2022)
Article
Parasitology
Larissa C. Anderson, Eric S. Loker, Helen J. Wearing
Summary: Research indicates that snail population age structure alters the force of infection experienced by humans and the relationship between snail and human infection prevalence, emphasizing the importance of accounting for heterogeneous intermediate host populations in schistosomiasis transmission models.
PARASITES & VECTORS
(2021)
Article
Chemistry, Physical
Jia-Liang Shen, Min-Yeh Tsai, Nicholas P. Schafer, Peter G. Wolynes
Summary: Protein aggregation plays a crucial role in determining the structure of membraneless organelles and the pathogenesis of diseases, but the diverse types of aggregates and inherent stochastic nature present challenges to theoretical and computational modeling. Introducing a new approach to model stochastic aggregation kinetics, which incorporates noise into averaged equations, helps to explore aggregation mechanisms and statistics more efficiently. The second stochasticization scheme reveals a scaling law that correlates fluctuations in aggregate size with the total number of monomers, demonstrating the value of bridging the gap between in vivo cell biology and detailed modeling.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Polymer Science
Jia-Hui Xin, Bian-Bian Guo, Chang Liu, Cheng-Ye Zhu, Haoke Zhang, Ben Zhong Tang, Zhi-Kang Xu
Summary: Interfacial polymerization is a widely used method for synthesizing high-performance materials, but monitoring the growth of polymers during this process has been challenging. To overcome this, we have utilized the aggregation-induced emission effect to observe the entire interfacial polymerization process in real time. Using a confocal laser scanning microscope, we obtained clear images of the polymer and characterized its structural heterogeneity. Interestingly, our study revealed that the polymer density is higher away from the interface, contrary to expectations of homogeneity. The changing ratio of monomers in the reaction region explains this density gradient. Additionally, we demonstrated the precise growth kinetics of the polymer under different conditions. Our results provide a novel platform for understanding the mechanisms and properties of interfacial polymerization.
Article
Engineering, Chemical
Zhenxing Cai, Jixiang Liu, Hui Zhao, Xiaobo Chen, Chaohe Yang
Summary: In this study, a para-xylene crystallization experiment was conducted at constant temperature and concentration levels. The kinetics of nucleation, growth, breakage, and aggregation of para-xylene particles were measured and modeled using a morphological approach. A three-stage continuous suspension crystallization separation experiment was also carried out, with the process simulated using a population balance model. The proposed models and algorithms can be applied in other cases to optimize continuous crystallization processes.
Article
Engineering, Chemical
Joseph D. Peterson, Ioannis Bagkeris, Vipin Michael
Summary: Population balance equations are a type of integro-partial differential equations widely used in engineering disciplines. This paper introduces a new numerical framework, miCDF, which transforms the standard PBE equations to solve for the inverse cumulative distribution function. It provides a straightforward and low-cost method for solving PBEs.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Souvik Sarkar, Raju Laishram, Darshana Deb, Subi J. George
Summary: Dynamic supramolecular polymers, with their functional similarities to classical covalent polymers and their adaptive and self-repairing nature reminiscent of biological assemblies, have emerged as highly promising systems for the design of smart soft materials. Recent advancements in mechanistic investigations and novel synthetic strategies have enhanced our ability to control the primary structure of these supramolecular polymers. In this paper, the authors introduce a remarkable advancement in the synthesis of secondary supramolecular polymers, unveiling new topologies and enhanced higher-order structural complexity.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Biotechnology & Applied Microbiology
Moritz K. F. Wolf, Andrea Mueller, Jonathan Souquet, Herve Broly, Massimo Morbidelli
BIOTECHNOLOGY AND BIOENGINEERING
(2019)
Article
Biochemical Research Methods
Sebastian Vogg, Nicole Ulmer, Jonathan Souquet, Herve Broly, Massimo Morbidelli
BIOTECHNOLOGY JOURNAL
(2019)
Article
Biotechnology & Applied Microbiology
Harini Narayanan, Michael Sokolov, Alessandro Butte, Massimo Morbidelli
BIOTECHNOLOGY PROGRESS
(2019)
Article
Biotechnology & Applied Microbiology
Fabian Feidl, Simone Garbellini, Sebastian Vogg, Michael Sokolov, Jonathan Souquet, Herve Broly, Alessandro Butte, Massimo Morbidelli
BIOTECHNOLOGY PROGRESS
(2019)
Review
Biochemical Research Methods
Harini Narayanan, Martin F. Luna, Moritz von Stosch, Mariano Nicolas Cruz Bournazou, Gianmarco Polotti, Massimo Morbidelli, Alessandro Butte, Michael Sokolov
BIOTECHNOLOGY JOURNAL
(2020)
Article
Biotechnology & Applied Microbiology
Sebastian Vogg, Felix Pfeifer, Nicole Ulmer, Massimo Morbidelli
BIOTECHNOLOGY AND BIOENGINEERING
(2020)
Article
Biochemical Research Methods
Chiara De Luca, Simona Felletti, Marco Macis, Walter Cabri, Giulio Lievore, Tatiana Chenet, Luisa Pasti, Massimo Morbidelli, Alberto Cavazzini, Martina Catani, Antonio Ricci
JOURNAL OF CHROMATOGRAPHY A
(2020)
Article
Biochemical Research Methods
Sebastian Vogg, Thomas Mueller-Spaeth, Massimo Morbidelli
JOURNAL OF CHROMATOGRAPHY A
(2020)
Article
Biotechnology & Applied Microbiology
Harini Narayanan, Lars Behle, Martin F. Luna, Michael Sokolov, Gonzalo Guillen-Gosalbez, Massimo Morbidelli, Alessandro Butte
BIOTECHNOLOGY AND BIOENGINEERING
(2020)
Article
Biotechnology & Applied Microbiology
Philipp Zurcher, Michael Sokolov, David Bruhlmann, Raphael Ducommun, Matthieu Stettler, Jonathan Souquet, Martin Jordan, Herve Broly, Massimo Morbidelli, Alessandro Butte
BIOTECHNOLOGY PROGRESS
(2020)
Article
Biochemical Research Methods
Chiara De Luca, Simona Felletti, Giulio Lievore, Alessandro Buratti, Sebastian Vogg, Massimo Morbidelli, Alberto Cavazzini, Martina Catani, Marco Macis, Antonio Ricci, Walter Cabri
JOURNAL OF CHROMATOGRAPHY A
(2020)
Article
Multidisciplinary Sciences
Luigi Zeni, Chiara Perri, Nunzio Cennamo, Francesco Arcadio, Girolamo D'Agostino, Mario Salmona, Marten Beeg, Marco Gobbi
SCIENTIFIC REPORTS
(2020)
Article
Biotechnology & Applied Microbiology
Ce Shi, Sebastian Vogg, Dong-Qiang Lin, Mattia Sponchioni, Massimo Morbidelli
Summary: A study developed a design procedure (DP) suitable for optimizing both batch frontal chromatography and Flow2 in terms of purity, yield, and productivity. Comparing the two operated at their optimal conditions showed that the Flow2 process demonstrated a more favorable Pareto front of yield and productivity at a specified purity, and exhibited improved robustness compared to the batch process.
BIOTECHNOLOGY AND BIOENGINEERING
(2021)
Article
Biotechnology & Applied Microbiology
Ismaele Fioretti, Thomas Mueller-Spaeth, Richard Weldon, Sebastian Vogg, Massimo Morbidelli, Mattia Sponchioni
Summary: Oligonucleotides (ONs) are a promising class of biotherapeutics in the biopharmaceutical industry due to their unique way of regulating gene expression and influencing protein synthesis. However, their production cost limits large-scale manufacturing, which can be alleviated through process intensification. In this study, an efficient and continuous chromatographic purification process for ONs was developed, improving productivity and buffer consumption compared to traditional batch processes.
BIOTECHNOLOGY AND BIOENGINEERING
(2022)
Article
Biochemistry & Molecular Biology
Michela Bollati, Kaliroi Peqini, Luigi Barone, Carmina Natale, Marten Beeg, Marco Gobbi, Luisa Diomede, Michelangelo Trucchi, Matteo de Rosa, Sara Pellegrino
Summary: Gelsolin amyloidosis is a disease characterized by abnormal deposition of gelsolin protein in tissues, for which there is currently no cure. Researchers have designed and synthesized three peptidomimetics that effectively inhibit the aggregation of amyloidogenic peptides and have demonstrated their efficacy in vivo. These findings provide a new pharmacological strategy against gelsolin amyloidosis and suggest potential applications in other amyloidogenic diseases.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Engineering, Chemical
Qing Han, Mengqing Shi, Linkai Han, Di Liu, Mingwei Tong, Yuxin Xie, Zhonghua Xiang
Summary: Developing highly efficient bifunctional oxygen electrocatalysts is crucial for zinc-air flow batteries. Metal-organic frameworks (MOFs) and covalent organic polymers (COPs) have emerged as promising alternatives due to their designable and controllable atomic-level structures. However, their catalytic performances are limited by conductivity and catalytic activity. In this study, nanosheet FeNi-MOF and iron phthalocyanine rich COP hybrid materials are assembled through the pi-pi stacking effect to create highly efficient bifunctional electrocatalysts. The resulting catalyst exhibits superior catalytic performance and stability, making it a promising candidate for zinc-air flow batteries.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Daria Grigorash, Dmytro Mihrin, Rene Wugt Larsen, Erling H. Stenby, Wei Yan
Summary: The article introduces a new approach to describe the cross-association between molecules, allowing for the simulation of weakly bound molecular complexes with different conformations in mixtures. By incorporating this approach into the equation of state, accurate predictions of vapor-liquid equilibrium and liquid-liquid equilibrium can be made. The new method is validated through experiments on alcohol and acid mixtures, with the results compared to experimental data, demonstrating its accuracy and reliability.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Mohammed Al-Sharabi, Daniel Markl, Vincenzino Vivacqua, Prince Bawuah, Natalie Maclean, Andrew P. E. York, Axel Zeitler
Summary: This study used terahertz pulsed imaging to investigate the transport process of different solvents into ceramic catalytic materials. The results showed that the heating rate of the samples influenced the water transport rate, while the viscosity of 1-octanol slowed down its transport.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Chukwunonso Anyaoku, Sati Bhattacharya, Rajarathinam Parthasarathy
Summary: This study aimed to enhance understanding of settling dynamics in viscoelastic fluids by developing a semi-empirical correlation and a dimensionless ratio, which accurately described the characteristics of settling suspensions.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Antti I. Koponen, Janika Viitala, Atsushi Tanaka, Baranivignesh Prakash, Olli-Ville Laukkanen, Ari Jasberg
Summary: This study focuses on the development of foam application chemicals for the paper and board industry. The research explores the rheology of the polyvinyl alcohol foam used in the process. Measurements were conducted to determine the foam viscosity and slip flow. The results suggest that slip flow contributes significantly to the total flow rate, and the obtained viscosity and slip models provide a solid foundation for industrial processes.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Dalei Sun, Jinghui Cai, Yating Yang, Zhiwu Liang
Summary: In this study, Fe-doped alpha-Bi2O3 catalysts with different Fe/Bi molar ratios were synthesized and utilized in the carbonylation of isobutyl amine with CO2. The results showed that Fe doping significantly enhanced the catalytic abilities of alpha-Bi2O3.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Yuan Tian, Xinxin Wang, Yanrong Liu, Wenping Hu
Summary: This paper predicts the solubility of nitrogen gas in ionic liquids (ILs) using two quantitative structure-property relationship (QSPR) models. By combining machine learning methods and ionic fragments contribution method, the accuracy and reliability of the prediction models are improved.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Liwang Wang, Wei Liu, Pan Yang, Yulong Chang, Xiaoxu Duan, Lingyu Xiao, Yaoming Hu, Jiwei Wu, Liang Ma, Hualin Wang
Summary: This study investigates the effective phase interfacial area (ae) of hydro-jet cyclones at different injection angles. The results show that a 45 degrees upward incidence angle yields the most favorable flow field characteristics for efficient mass transfer. The significant enhancement in ae of the hydro-jet cyclones offers the advantage of reducing equipment volume and cost savings.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Chuanjun Wu, Jiangzhi Chen, Jiyue Sun, I-Ming Chou, Shenghua Mei, Juezhi Lin, Lei Jiang
Summary: In this study, the solubility of H2S hydrate in water was measured using Raman spectroscopy. The results showed that the solubility increases with temperature under certain equilibrium conditions, and the solubility also depends on pressure and temperature under different equilibrium conditions. A thermodynamic model based on the van der Waals-Platteeuw theory was developed to predict the solubility, demonstrating its accuracy.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Lorenzo Brivio, Serena Meini, Mattia Sponchioni, Davide Moscatelli
Summary: This study investigates the influence of three main parameters and proposes a kinetic model to predict the optimal operating conditions for high yield of dimethyl terephthalate (DMT) in the chemical recycling process of polyethylene terephthalate (PET).
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Hongju Lin, Fanhui Liao, Yanchang Chu, Mingyu Xie, Lun Pan, Yuanyuan Wang, Lijian Leng, Donghai Xu, Le Yang, Gangfeng Ouyang
Summary: A honeycomb NiCo/C-Na catalyst with a micro-meso-macroporous structure has been fabricated and shown to have significantly higher catalytic activity for the decarboxylation of fatty acids. It also proves to be efficient in upgrading sludge HTL bio-crude, resulting in a biofuel with decreased viscosity and increased density.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Xiaoxian Li, Rui Li, Min Lin, Mingde Yang, Yulong Wu
Summary: A series of coated non-noble metal porous carbon catalysts were synthesized and applied to the aqueous-phase deoxygenation of algal bio-oil. One of the catalysts showed excellent deoxygenation selectivity and catalytic activity at 250 degrees C. The catalyst exhibited good hydrothermal stability and the reaction mechanism was proposed based on product analysis and active site analysis.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
M. V. Chudakova, M. V. Popov, P. A. Korovchenko, E. O. Pentsak, A. R. Latypova, P. B. Kurmashov, A. A. Pimenov, E. A. Tsilimbaeva, I. S. Levin, A. G. Bannov, A. V. Kleymenov
Summary: A series of catalysts with different potassium contents were prepared using solution combustion synthesis and characterized using various techniques. The results showed that the potassium content affected the phase composition and texture of the catalysts. The addition of a small amount of potassium resulted in a change in particle size distribution, leading to higher hydrogen yield. The Ni-1%K2O/Al2O3 catalyst exhibited the highest hydrogen yield at temperatures of 675 and 750 degrees Celsius.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Aliakbar Roosta, Nima Rezaei
Summary: In this study, we modified the electrolyte cubic plus association equation of state (e-CPA EoS) and integrated it with two electrical conductivity models to estimate the electrical conductivity of 11 monovalent electrolyte solutions in water. The modified e-CPA model demonstrated better performance and the hybridization with electrical conductivity models resulted in two predictive models for estimating the electrical conduction of dilute and concentrated electrolyte solutions. These predictive models showed relative average percentage deviations (AARD) of 11.15% and 13.87% over wide ranges of temperature and electrolyte concentration.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Haoren Niu, Jianzheng Wang, Qingzhu Jia, Qiang Wang, Jin Zhao, Fangyou Yan
Summary: A study developed two quantitative structure-property relationship models for the complexation performance of alpha- and beta-cyclodextrins and validated their stability and predictive ability through internal and external validation. The models showed robustness and satisfactory performance, as demonstrated by the experimental results and model validations. These models can effectively predict the binding constants between cyclodextrins and various types of molecules, providing valuable tools for cyclodextrin design.
CHEMICAL ENGINEERING SCIENCE
(2024)