Article
Engineering, Environmental
Shanwei Hu, Xinhua Liu
Summary: The EMMS sub-grid model was simplified by replacing the stability condition with an equivalent cluster voidage correlation, ensuring Galilean invariance and avoiding the recalculation of Hd in case of varying operating conditions. The pre-constructed drag correction factor facilitates the coarse-grid CFD simulation of gas-solid fast fluidization within a broad operation range.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Engineering, Chemical
Liqiang Lu
Summary: In this research, a GPU-accelerated DEM code was developed and coupled with the CFD software MFiX to simulate granular and multiphase flows with heat transfers and chemical reactions. The simulation results showed a significant speedup in both particle packings and fluidized bed simulations, with the importance of fluid and particle coarse-graining highlighted.
Article
Engineering, Chemical
Shanwei Hu, Xinhua Liu
Summary: The importance of bubble dynamics in fluidized beds has been highlighted by extensive experimental and numerical studies. However, previous coarse-grid CFD models have neglected the bubble dynamic evolution and its effects on sub-grid closures, especially for Geldart A particles. In this article, a population balance model with improved kernels was used to describe the bubble dynamic evolution in three-dimensional bubbling beds. The simulation results showed that the model can accurately predict the hydrodynamics and heterogeneous structures in three-dimensional bubbling beds of fine particles.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Engineering, Geological
Tao Xie, Peijun Guo, Dieter Stolle
Summary: This paper investigates the phenomenon of vibration-induced fluidization (ViF) through modified triaxial tests and an extended shear-transformation-zone (STZ) model. The results show that ViF can occur at critical or non-critical states when vibration is applied. The theoretical analyses using the extended STZ model reveal that the vibration intensity required for fluidization increases linearly with the initial quasi-static shear stress level. The model results are consistent with experimental data, indicating its effectiveness in simulating the fluidization of granular soil under quasi-static shearing and vibration.
INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS
(2023)
Article
Mechanics
Sachith Dunatunga, Ken Kamrin
Summary: This study solves the problem of non-local granular flow in a silo through numerical simulations and validates the predictive ability of the model in different geometries. The research finds that clogging occurs when the opening size is comparable to the grain size, while diffusion characteristics are observed when the opening is larger.
JOURNAL OF FLUID MECHANICS
(2022)
Article
Mechanics
Yi-Bao Zhang, Heng-Dong Xi
Summary: This study investigates the effects of polymer additives on the energy cascade in turbulent von Karman swirling flow. The presence of polymers suppresses the energy injection, transfer, and dissipation rates. The dependence on both polymer concentration and Weissenberg number show similar effects on the energy cascade.
Article
Mechanics
G. C. Yang, Y. J. Huang, Y. Lu, C. Y. Kwok, Y. D. Sobral, Q. H. Yao
Summary: This research treats granular materials as a continuum and uses the lattice Boltzmann method to simulate their flow behavior. A novel frictional boundary condition is introduced to accurately describe the stick-slip phenomenon at the boundaries. The numerical model shows good agreement with analytical solutions and can predict various granular flow scenarios.
JOURNAL OF FLUID MECHANICS
(2023)
Article
Mathematics, Interdisciplinary Applications
Janna Grabowski, Nico Jurtz, Viktor Brandt, Harald Kruggel-Emden, Matthias Kraume
Summary: This paper investigates the coupling of the discrete element method (DEM) with computational fluid dynamics (CFD) to describe fluidized particulate systems, and identifies the limitations of the system-to-grain ratio and system width. To enhance the accuracy of simulations, the study proposes sub-grid drag models, which often lack comprehensive testing of system configurations.
COMPUTATIONAL PARTICLE MECHANICS
(2023)
Article
Engineering, Chemical
Yujie Tian, Jingwei Geng, Wei Wang
Summary: This research introduces a two-step scheme to reflect on the choice of markers in the classic experimental approach, and deduces the definitional relations of the drag correction factor from force balance equations. A comparison between common drag models and definitional relations shows that correlating the heterogeneity index or drift velocity with certain parameters cannot address the challenge of developing a general mesoscale drag model.
Article
Engineering, Chemical
Mairaj Muhammad, Muhammad Zaman, Fei Li, Afsin Gungor, Atta Ullah
Summary: A CFD study of a turbulent contact absorber (TCA) for Type I and Type II regimes was conducted using the Eulerian approach with closures derived from the Kinetic Theory of Granular Flow (KTGF). Liquid holdup (LHU), expanded bed height (EBH), and bed pressure drop were calculated and compared with experimental data. It was found that CFD can accurately predict these variables. EBH was higher for Type I regime compared to Type II regime at higher gas velocities. Slight increase in EBH was observed with increasing liquid velocities for both regimes. LHU and pressure drop remained almost constant for all gas velocities, but increased with increasing liquid velocities. The results of EBH, pressure drop, and LHU showed close agreement with experimental findings. Simulation results were in better agreement with experiments compared to correlations.
Article
Engineering, Chemical
Seyed R. A. Niaki, Joseph Mouallem, Norman Chavez-Cussy, Christian C. Milioli, Fernando E. Milioli
Summary: This study aims to improve the accuracy of gas-solid fluidization highly resolved simulations (HRS) by incorporating interparticle frictional effects and considering macro-scale conditions, as well as by enforcing a three-independent variable approach, which significantly contributes to improving correlation resolution of filtered parameters.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Engineering, Chemical
Seyed R. A. Niaki, Joseph Mouallem, Norman Chavez-Cussy, Christian C. Milioli, Fernando E. Milioli
Summary: This study provides new evidence for the improvement of multiscale simulations of gas-particle fluidized flows. By considering macro-scale conditions, the study shows that these conditions have a considerable impact on the meso-scale and filtered parameters of dense gas-solid flows.
CANADIAN JOURNAL OF CHEMICAL ENGINEERING
(2023)
Article
Engineering, Chemical
Christian C. Milioli, Fernando E. Milioli
Summary: A new sub-grid drag model is proposed for fluidized gas-particle flows, which combines filtering over highly resolved simulations and microscopic two-fluid modeling to consider both micro-scale and macro-scale effects. By taking into account particle Froude numbers and ranges of average solid volume fractions and gas flow Reynolds numbers, the proposed model represents an improvement over previous versions.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Engineering, Marine
Setyo Nugroho, Bagus Nugroho, Eric Fusil, Rey Chin
Summary: In this study, turbulent boundary layer (TBL) over different area coverages of rough surfaces was investigated using computational fluid dynamics. The results show that at a 30% roughness area coverage, the flow experiences the maximum drag, but beyond this coverage, the drag gradually decreases. Further analysis reveals that a roughness frontal density of 0.15 corresponds to the 30% roughness area coverage.
Article
Engineering, Environmental
Shanwei Hu, Xinhua Liu
Summary: This study utilized the population balance model (PBM) and energy-minimization multi-scale (EMMS) model to describe the hydrodynamics of gas-solid bubbling fluidized beds, incorporating both models into a coupled simulation scheme to predict bed expansion characteristics and solid velocities. The results were validated through comparison with experimental data, showing satisfactory agreement between measured and simulated bubble size distributions. The proposed sub-grid drag model and coupled simulation scheme are effective in capturing the salient features of gas-solid bubbling fluidized beds hydrodynamics.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Engineering, Chemical
Bo Ouyang, Litao Zhu, Zhenghong Luo
Summary: The present study applies several novel data-driven analysis approaches to extract human-understandable insights from machine learning-based meso-scale closure in fluid-particle flows. The study aims to quantitatively investigate the influence of flow properties on mesoscale drag correction (Hd), and the results show strong correlations between the features (i.e., slip velocity (u* sy) and particle volume fraction (es)) and the label Hd. The interpretable ML analysis confirms this conclusion and quantifies the contribution of u* sy, es, and gas pressure gradient to the model.
Article
Engineering, Chemical
He Lei, Li -Tao Zhu, Zheng-Hong Luo
Summary: Detailed studies on the effect of cohesiveness on the hydrodynamics, heat transfer, and reaction characteristics in high-temperature polymerization fluidized bed reactors have been rarely reported. This work establishes a CFD-DEM approach coupled with a solid bridge force model and polymerization reaction kinetics model to simulate the reactive gas-solid flows with cohesive particles. The results show that cohesive particle agglomeration significantly affects the concentration, velocity fields, and temperature distribution in the reactor. The model also reveals the influence of cohesion model parameters on the onset temperature and severity of particle agglomeration.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Chemistry, Applied
Zhiyong Cui, Zhiwei Zhang, Tianxing Zhou, Xueke Zhou, Yin Zhang, Hengli Meng, Wenli Wang, Yuan Liu
Summary: This study established a taste peptide database and a prediction model to provide a convenient method for rapid screening of umami peptides, which was validated by sensory experiments.
Article
Engineering, Chemical
Ya-Nan Yang, Hui Liu, Li-Tao Zhu, Jie Jin, Xi-Bao Zhang, Zheng-Hong Luo
Summary: Multizone circulating reactor (MZCR) technology is an advanced olefin polymerization process that enables the production of polyolefins with varying properties. This study proposes a multimodel coupling method to understand the gas-phase propylene polymerization in a MZCR. The developed model considers the molecular and particle properties of polypropylene and examines key operating variables related to product properties. The simulation results show that the MZCR technology allows for a wide range of polymer properties.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Agriculture, Multidisciplinary
Li Cui, Xuan Zhao, Danni Zhang, Yuan Liu, Yuxing Guo, Jin Feng, Wuyang Huang, Ying Li
Summary: This study investigated the effect and mechanism of lactic acid bacteria fermentation on the off-odor of burdocks. It was found that 2-isobutyl-3-methoxypyrazine and 2-secbutyl-3-methoxypyrazine were the main contributors to the unique off-odor of burdocks. Lactic acid bacteria fermentation could degrade off-odor compounds and precursors, and generate new aldehydes, thus improving the odor of burdocks.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Agriculture, Multidisciplinary
Zhiyong Cui, Ninglong Zhang, Tianxing Zhou, Xueke Zhou, Hengli Meng, Yanyang Yu, Zhiwei Zhang, Yin Zhang, Wenli Wang, Yuan Liu
Summary: In this study, 489 taste peptides with umami/bitter taste were analyzed and used to train a classification model based on docking analysis, molecular descriptors, and molecular fingerprints. The model, called taste peptide docking machine (TPDM), showed that certain molecular descriptors and fingerprints had the greatest impact on the umami/bitter prediction of peptides. Key recognition modes of umami/bitter receptors were also identified based on the docking results.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Agriculture, Multidisciplinary
Yan Ping Chen, Wenqian Li, Yashu Yu, Mengni Wang, Imre Blank, Yin Zhang, Yuan Liu
Summary: This paper investigates the impact of steaming on the key odorants of Jinhua dry-cured ham using the sensomics approach. The results show that certain compounds significantly influence the odor profile of raw JDH, while three other compounds significantly impact the odor profile of steamed JDH.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Food Science & Technology
Mengni Wang, Ruijun Di, Yashu Yu, Imre Blank, Yin Zhang, Yan Ping Chen, Yuan Liu
Summary: A sensory lexicon was developed to characterize the sensory profiles of Jinhua dry-cured ham (JDH). The lexicon consisted of 33 attributes to describe the odor, texture, flavor, taste, and aftertaste of JDH. The use of the lexicon showed good discrimination among samples and can be useful for manufacturers, producers, and consumers in standardizing JDHs.
JOURNAL OF SENSORY STUDIES
(2023)
Article
Food Science & Technology
Yan Ping Chen, Ziyu Ding, Yashu Yu, Penglin He, Ya Zhou, Yuan Liu, Xi Feng
Summary: This article discusses the limited understanding of odor-taste interactions at the molecular levels and their influence on flavor perception. Microfluidic technology has the potential to provide high throughput assays and simulate complex interactions of body organs. Studies have shown that congruency between taste and odor affects the extent to which odor enhances taste perception. Furthermore, cross-modal interactions occur within primary sensory cortices in the brain and previous learning and experience are important factors. The use of microfluidic multichannels allows for separation of macromolecules in samples and offers higher throughput compared to conventional detection methods, making it feasible to establish in vitro sensory models to investigate interactions among flavor components and sensory organs.
TRENDS IN FOOD SCIENCE & TECHNOLOGY
(2023)
Review
Engineering, Chemical
Sheng-lin Yan, Xu-qing Wang, Li-tao Zhu, Xi-bao Zhang, Zheng-hong Luo
Summary: This review comprehensively analyzes the kinetics of bubble behaviors and the mechanisms of gas-liquid mass transfer. It discusses the correlations between bubble behavior and mass transfer, as well as modeling approaches. The impact of global and local turbulence on bubble behavior and mass transfer is also discussed.
CHEMICAL ENGINEERING SCIENCE
(2023)
Review
Engineering, Chemical
Shi-Jiao Li, Li-Tao Zhu, Xi-Bao Zhang, Zheng-Hong Luo
Summary: Phase change is widely used in various fields such as chemical engineering, energy, electronics, vehicle, and space exploration. Understanding the intricacies of multiphase flow processes with heat and mass transfer due to phase change is crucial. Computational fluid dynamics (CFD) has been increasingly applied as an effective tool to analyze phase change processes, enhance understanding and optimize effects. This review provides a comprehensive overview of CFD methodologies in simulating phase change flows in different applications and discusses the challenges and prospects in facilitating the application of phase change flow.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Agriculture, Multidisciplinary
Zhiyong Cui, Ben Wu, Imre Blank, Yashu Yu, Jiaming Gu, Tianxing Zhou, Yin Zhang, Wenli Wang, Yuan Liu
Summary: This study proposes an EEG-based analysis method to effectively distinguish umami/non-umami substances. By extracting key features and using the support vector machine algorithm, the TastePeptides-EEG model is established with a validation accuracy of 90.2% and a test accuracy of 77.8%. The study discovers frequency changes and response delays in umami taste perception, providing insights for the development of brain-computer interfaces for flavor perception.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Agriculture, Multidisciplinary
Jincheng Zhang, Li Liang, Yimeng Shan, Xuewei Zhou, Baoguo Sun, Yuan Liu, Yuyu Zhang
Summary: This study investigated the antihypertensive effect and mechanism of umami peptides from yeast extract. The umami peptide LLLLPKP showed favorable ACE inhibitory activity and regulated blood pressure in a hypertensive rat model. It remained stable during simulated digestion and interacted with key sites in the active pockets. Developing umami peptides with antihypertensive effects holds substantial importance for long-term hypertension treatment.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Agriculture, Multidisciplinary
Yiwen Zhu, Siyuan Chen, Hanzhe Yin, Xihao Han, Menghan Xu, Wenli Wang, Yin Zhang, Xiaoxiao Feng, Yuan Liu
Summary: This study uses machine learning algorithms and computer vision techniques to automatically classify oolong tea leaves, achieving high accuracy and demonstrating the potential application value of this method.
JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE
(2023)
Article
Engineering, Chemical
Li-Tao Zhu, He Lei, Bo Ouyang, Zhao-Quan Wen, Ya-Nan Yang, Zheng-Hong Luo
Summary: This study introduces the concepts of 'multi-level-nozzle' and 'continuous oscillatory tapered' fluidized beds to enhance contact efficiency and promote mixing between the gas and particle phases in a turbulent fluidized bed. The feasibility of these concepts is assessed through experimental and modeling evaluations. By designing multiple experimental cases, the influence of injection nozzle numbers, heights, angles, and reactor shapes on the hydrodynamic mechanisms is systematically investigated. The implementation of these conceptual designs leads to improved flow quality by enhancing particle intermittency and achieving higher oscillation frequencies.
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)