Article
Engineering, Chemical
Jieqing Gan, Zongyan Zhou, Aibing Yu
Summary: This paper presents a numerical study of the mixing of ellipsoidal particles in a bladed mixer using the discrete element method. The results show that oblate ellipsoids have poorer mixing quality and lower mixing rates compared to spheres and prolate ellipsoids. Spheres generally mix faster than ellipsoids, and ellipsoids demonstrate higher average velocity and friction forces than spheres. The study also investigates the effect of sliding friction on mixing rate, particle velocities, and blade torque, indicating a significant relationship between particle shape, sliding friction, and energy consumption.
Article
Engineering, Chemical
Clara Hartmanshenn, Madeline Halota, Prin Chaksmithanont, Carlin Leung, Johannes G. Khinast, Charles D. Papageorgiou, Christopher Mitchell, Justin L. Quon, Benjamin J. Glasser
Summary: The study found that the heating time of particle beds in heated bladed mixers depends on the relationship between the fill level, mixer diameter, and the heating area relative to material amount, as well as bed compression and mixing rate.
Article
Engineering, Chemical
Clara Hartmanshenn, Prin Chaksmithanont, Carlin Leung, Digvijay Ghare, Nabaneeta Chakraborty, Sagar Patel, Madeline Halota, Johannes G. Khinast, Charles D. Papageorgiou, Chris Mitchell, Justin L. Quon, Benjamin J. Glasser
Summary: This study investigates the heat transfer in a bladed mixer through experiments and simulations, and finds that the impeller speed affects the rate and uniformity of heat transfer. It also reveals that the thermal conductivity required for static beds is higher than that for agitated beds.
Article
Engineering, Chemical
Naoki Kishida, Hideya Nakamura, Hiroharu Takimoto, Shuji Ohsaki, Satoru Watano
Summary: A coarse-grained method, CGSF, was developed for numerical simulation of a high-shear mixer, showing good accuracy at different rotational speeds and particularly high accuracy at high speeds. The method proves effective for coarse-grained DEM simulation of the high-shear mixer.
Article
Engineering, Chemical
Yoshiharu Tsugeno, Mikio Sakai, Sumi Yamazaki, Takeshi Nishinomiya
Summary: A ribbon mixer is widely used in powder mixing in various engineering fields, but the complex structure makes it challenging to understand the mixing mechanism and optimize the design. Numerical technologies show promise in addressing these issues. Novel findings regarding the blade width for better mixing and the development of an approach for identifying convective mixing are presented in this study.
ADVANCED POWDER TECHNOLOGY
(2021)
Article
Engineering, Chemical
Veerakiet Boonkanokwong, Johannes G. Khinast, Benjamin J. Glasser
Summary: The study found that when the mixer diameter to particle diameter ratio was larger than a certain critical size, granular flow behaviors and mixing kinetics followed simple scaling relations and were independent of system size. By keeping the Bond number constant, the flow behavior and mixing patterns remained unchanged, showing that larger particles can simulate the flow of smaller cohesive particles in a bladed mixer by matching the Bond numbers.
ADVANCED POWDER TECHNOLOGY
(2021)
Article
Mathematics, Interdisciplinary Applications
V Ivannikov, F. Thomsen, T. Ebel, R. Willumeit-Roemer
Summary: A novel discrete element method-based approach is proposed for modeling solid state sintering of spherical metallic powder, addressing the thermodynamical mass transport effects and mechanical interaction between particles near grain boundaries. The model consists of solving partial differential equations to describe matter flow behavior at grain boundaries and representing the mechanical interaction using 2-nodal structural elements with 6 degrees of freedom per node. Numerical implementation shows good agreement with experimental data for neck growth and shrinkage rates.
COMPUTATIONAL PARTICLE MECHANICS
(2022)
Article
Engineering, Chemical
John P. de Bono, Glenn R. McDowell
Summary: This paper aims to increase the use of the discrete element method (DEM) for investigating clays by highlighting important considerations in implementing particle interactions. The behavior of clays is less understood compared to sands, making attention to repeatable interactions and the influence of platelet geometry crucial when using spheres as the elementary unit in DEM.
Article
Engineering, Mechanical
Vadim Zolotarevskiy, Santiago Corujeira Gallo, Michael P. Pereira, Matthew R. Barnett
Summary: This study uses the discrete element method to simulate an impeller-tumbler experimental rig and incorporates Archard's equation to model material loss. The simulation results agree well with experiments, and the study analyzes the effects of angle and particle size on wear intensity and collision energy.
Article
Engineering, Chemical
I. M. Griffiths, P. S. Stewart
Summary: This paper presents a hybrid model that combines continuous and discrete approaches to describe the blocking behaviour of a filter due to particle deposition. The model captures both the spatial location and the stochastic time component of blocking events, providing a more comprehensive representation of filtration behaviour.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Engineering, Manufacturing
Seungkyun Yim, Huakang Bian, Kenta Aoyagi, Kenta Yamanaka, Akihiko Chiba
Summary: This study investigates the spreading behaviors and properties of two types of Ti-48Al-2Cr-2Nb powders produced by different processes. It is found that the flow abilities of the powders differ, with the plasma rotating electrode process (PREP) powder having better static and dynamic flow abilities. The study also reveals that the particle size distribution is the predominant factor governing the powder bed properties.
ADDITIVE MANUFACTURING
(2022)
Article
Agricultural Engineering
Caiyun Lu, Zhen Gao, Hongwen Li, Jin He, Qingjie Wang, Xuyang Wei, Xiuhong Wang, Shan Jiang, Jing Xu, Dong He, Yunxiang Li
Summary: The shape of wheat seeds is a key factor affecting the accuracy of discrete element simulation. An ellipsoid modelling method is proposed to accurately simulate the movement of wheat seeds. The feasibility of ellipsoid modelling is verified by comparing the simulation and bench test results with the multi-sphere modelling resolutions. The results show that the ellipsoid model is more accurate and has a shorter calculation time, providing a new method for wheat seed simulation.
BIOSYSTEMS ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Francisco J. Canamero, Anand R. Doraisingam, Marta Alvarez-Leal
Summary: This article introduces a DIY approach for the production of customized fast moving consumer goods, including powder detergent. A machine connected to a digital platform is used to manufacture a customized detergent according to the clients' needs. The mixing process of the powder detergent is modeled using the discrete element method, and the performance is studied considering the allowable mass fraction range of each component and a mixer speed of 45 rpm. A machine learning algorithm is then employed to predict the mixing index using the dataset generated from this study. The developed model accurately predicts the mixing index in advance.
APPLIED SCIENCES-BASEL
(2023)
Article
Engineering, Environmental
Naoki Kishida, Hideya Nakamura, Shuji Ohsaki, Satoru Watano
Summary: This article proposes a new machine learning model, RNNSR, which learns particle dynamics from DEM simulation results and predicts powder mixing for a longer period. The RNNSR combines recurrent neural networks and a stochastic model to predict both convective and diffusive mixing. The simulation results obtained using the RNNSR are similar to those obtained using the DEM and demonstrate the capability of ultrafast computation in powder-mixing simulations.
CHEMICAL ENGINEERING JOURNAL
(2023)
Review
Engineering, Chemical
Qi Shi, Mikio Sakai
Summary: Powder transport systems are widely used in various industries and are influenced by system geometry, operating conditions, and particle properties. The discrete element method (DEM) provides detailed particle-scale information and has attracted research interests. This study reviews recent progress in DEM and coupled DEM with computational fluid dynamics for powder transport systems, covering single-particle, gas-solid/solid-liquid, and gas-solid-liquid flows. Special attention is given to important aspects and emerging applications that have not been well summarized before.
ADVANCED POWDER TECHNOLOGY
(2022)
Article
Engineering, Chemical
Qinwen Liu, Wenqi Zhong, Aibing Yu, Chi-Hwa Wang
Summary: With the improvement of the models for oxy-fuel co-firing, the adaptability of the models to the oxy-fuel atmosphere can be enhanced, and the accurate prediction of NO, N2O, SO2 emissions can be achieved. This study also provided valuable information for the design and operation control of oxy-fuel co-firing of coal and biomass in a fluidized bed.
Article
Engineering, Chemical
Haishan Miao, Hao Zhang, Xizhong An, Chunhai Ke, Aibing Yu
Summary: This study investigates the combined effect of particle shape and porosity on the momentum and heat transfer of granular matter under laminar flow. It is found that particle shape, characterized by aspect ratio, plays a dominant role in affecting the drag coefficient and Nusselt number, while the influence of porosity becomes significant under high Reynolds number conditions.
Article
Materials Science, Multidisciplinary
Haiqi Nie, Aibing Yu, Lulu Jiao, Xiaoming Mao, Haifa Xu, Shibo Kuang
Summary: This study systematically investigates the effects of shaft gas injection on an oxygen blast furnace and finds that the fuel consumption decreases with increasing oxygen enrichment and shaft gas injection rate/temperature, while it increases less significantly at a higher injection position. When the oxygen enrichment is high or the shaft gas injection position/rate is low, the shaft injected gas can better replace coke, leading to improved utilization.
METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE
(2022)
Article
Engineering, Chemical
Zeyu Li, Zhenbo Tong, Aibing Yu, Hao Miao, Kaiwei Chu, Hao Zhang, Gang Guo, Jiang Chen
Summary: Hydrogen utilization is gaining attention and the supercritical water circulating fluidized bed reactor can generate hydrogen. This study uses CFD to analyze cyclone separation mechanisms under supercritical fluid, finding that changing the content of carbon dioxide and adding extra dipleg can improve cyclone performance.
Article
Thermodynamics
Haishan Miao, Hao Zhang, Xizhong An, Jiang Chen, Aibing Yu
Summary: This study investigates the distribution of drag coefficient (Cd) and average Nusselt number (Nu) of a porous spheroid in a fluid under different conditions using particle-resolved direct numerical simulations. The results show that the shape, Reynolds number, and porosity have noticeable effects on Cd and Nu, and there are certain trends in their variations within certain ranges. Predictive correlations are established based on the numerical data, which can be used to improve multiphase models and computational fluid dynamics methods.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Materials Science, Multidisciplinary
Jing Li, Shibo Kuang, Ruiping Zou, Aibing Yu
Summary: The study examines the effects of peripheral opening extent and shaft-injected hydrogen flow rate on the performance of a hydrogen blast furnace using computational fluid dynamics. Increasing the peripheral opening extent hinders the pre-reduction and pre-heating roles of shaft-injected hydrogen, but improves the CO indirect reduction rate. Increasing the shaft-injected hydrogen flow rate slows down the CO indirect reduction rate but enhances the H-2 indirect reduction rate.
METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE
(2022)
Article
Engineering, Chemical
Jieqing Gan, Zongyan Zhou, Aibing Yu, Dean Ellis, Reece Attwood, Wei Chen
Summary: Multibody dynamics (MBD) simulation is a useful tool for analyzing the kinematic function of multibody systems, while discrete element method (DEM) is commonly used for simulating particle flows and overall processes. Combining MBD and DEM methods through functional mock-up interface (FMI) co-simulation can predict equipment performance by considering both material and equipment behavior. This study utilized Dymola software to perform MBD and FMI co-simulations, developing MBD models for a hydraulic excavator system and GPU-based DEM models for excavator digging cycles. The results demonstrated the significant impact of solid materials on excavator movement.
Article
Engineering, Chemical
Lingling Liu, Shibo Kuang, Baoyu Guo, Aibing Yu
Summary: Optimization of ironmaking blast furnaces involves considering bottom and top operations. A recently developed integrated BF model and numerical orthogonal experiments are used to predict BF performance indicators and conduct multi-objective optimization and operatable zone identification.
CHEMIE INGENIEUR TECHNIK
(2023)
Article
Energy & Fuels
Lingling Liu, Shibo Kuang, Baoyu Guo, Aibing Yu
Summary: Oxygen blast furnace (OBF) is a low carbon ironmaking technology that suffers from high gas flame temperature. Injecting COREX off-gas (CROG) into the industrial BF can improve coal combustion and overall performance. The optimum injection rate of CROG helps achieve better fuel economy by enhancing indirect reduction and coke combustion.
Article
Engineering, Chemical
E. Dianyu, Haihan Fan, Zhongfang Su, Guangtai Xu, Ruiping Zou, Aibing Yu, Shibo Kuang
Summary: This paper proposes a hydrocyclone with a tapered inlet design to reduce the influence of particles misplacement. The new hydrocyclone integrates the advantages of both spiral inlet and tangential inlet. Through the analysis of separation performance, flow characteristics, and volume fraction distributions, an optimum design is identified. Compared to a standard hydrocyclone, the new design significantly improves tangential velocities, expands the locus of zero vertical velocity, and achieves more stable air core, symmetric radial and axial velocity distributions, as well as reduced eddy flow and short-circuit flow. This study offers a new perspective for improving hydrocyclone flows and performance.
Article
Chemistry, Multidisciplinary
Yang Zhang, Danjiao Zhao, Lei Cao, Lanlan Fan, Aiping Lin, Shufen Wang, Feng Gu, Aibing Yu
Summary: Flexible strain sensors are crucial for public healthcare as they can noninvasively monitor vital health signals. In this study, we developed structurally integrated 3D conductive networks-based flexible strain sensors using a droplet-based aerosol jet printing process and a transfer process. The sensors showed enhanced conduction and mechanical properties during stretching, and demonstrated effective responses to human movements such as finger bending and arm bending. Our findings highlight the potential of droplet-based aerosol jet printing for advanced flexible devices in optoelectronics and wearable electronics applications.
Article
Engineering, Chemical
Yifan Qin, Xiao Dong Chen, Aibing Yu, Jie Xiao
Summary: Mathematical modeling of mass transfer and absorption in the small intestine is challenging and requires a reliable and computationally efficient predictive model. This study derives an absorption model that considers the 3D intestinal inner wall structure and can be used in a 1D distributed model. Computational fluid dynamics simulations are used to quantify the mass-transfer coefficient. The model provides insights into the influence of intestinal morphology and motility on mass transfer and absorption.
Article
Energy & Fuels
E. Dianyu, Peng Zhou, Langyong Ji, Jiaxin Cui, Qiang Xu, Liejin Guo, Aibing Yu
Summary: In this study, a validated CFD-DEM model is used to investigate the dynamics, microstructure, and thermochemical behaviors in the raceway of a blast furnace with hydrogen injection operations. The effects of hydrogen injection concentration on raceway size, gas temperature, and components are studied.
Article
Pharmacology & Pharmacy
Hao Miao, Ke Huang, Yingwen Li, Renjie Li, Xudong Zhou, Jingyu Shi, Zhenbo Tong, Zhenhua Sun, Aibing Yu
Summary: In this study, the LNP formulation, atomization methods, and buffer system were optimized to maintain stability and efficiency of mRNA encapsulated LNPs during the atomization process. A suitable LNP formulation for atomization, AX4, DSPC, cholesterol, and DMG-PEG2K at a 35/16/46.5/2.5 (%) molar ratio, was identified based on in vitro experiments. Soft mist inhaler (SMI) was found to be the most suitable method for pulmonary delivery of mRNA encapsulated LNPs. The physico-chemical properties of the LNPs, such as size and entrapment efficiency, were further improved by adjusting the buffer system with trehalose. In vivo fluorescence imaging of mice demonstrated the potential of SMI with proper LNPs design and buffer system for inhaled mRNA-LNP therapies.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2023)
Article
Chemistry, Multidisciplinary
R. Guo, Y. -S Tseng, I. Retita, G. Bahmanrokh, B. Arkhurst, S. L. I. Chan
Summary: This study investigated the reversible hydrogen storage of graphitic carbon nitride (g-C3N4) nanotubes at room temperature, and compared it with multiwalled carbon nanotubes (MWCNT), bulk g-C3N4, and g-C3N4 nanosheets. The g-C3N4 nanotubes exhibited a higher room temperature hydrogen storage capacity (0.78 wt%) compared to MWCNT (0.46 wt%), bulk g-C3N4 (0.51 wt%), and g-C3N4 nanosheets (0.73 wt%), despite the highest specific surface area of g-C3N4 nanosheets (161 m2/g). Temperature programming desorption (TPD) analysis revealed that chemisorption contributed to the high storage capacity of g-C3N4 nanotubes.
MATERIALS TODAY CHEMISTRY
(2023)
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)
