Article
Engineering, Chemical
Chunhua Zhang, Bona Lu, Xiaoshuai Yuan, Hua Li, Mao Ye, Wei Wang
Summary: This study investigated the effects of kinetic models and coke content on the reactive predictions of MTO fluidized beds, identifying the underlying reasons for the deviation from experimental results. It was found that coke content distribution plays a critical role in reaction predictions, and considering a reasonable coke content distribution led to better predictions in methanol conversion and selectivity to light olefins.
Article
Engineering, Chemical
Xingchi Liu, Aiqi Zhu, Lina Yang, Ji Xu, Hua Li, Wei Ge, Mao Ye
Summary: Particle scale information of commercial fluidized beds is crucial for their design and optimization, but difficult to obtain accurately through in-situ measurements or continuum-based numerical simulations. This study integrates the newly developed MTO reaction model with the EMMS-DPM method to investigate the evolution of coke content distribution on catalysts and optimize the operation of a commercial MTO reactor.
Article
Engineering, Chemical
Jingwei Geng, Zhuo Yang, Yujie Tian, Bona Lu, Wei Wang
Summary: To investigate the effects of macroscale constraints on fluidization, fine-grid simulations were used to compare the periodic domain and realistic bed. The differences were highlighted by examining force balance conditions in the gas-phase, solid-phase, and mixture. The influence of the bounding wall was implicitly included through markers such as gas-phase pressure gradient and turbulent kinetic energies.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Engineering, Environmental
Chunhua Zhang, Bona Lu, Wei Wang, Mengxi Liu, Chunxi Lu, Mao Ye
Summary: In this study, a population balance model (PBM) combined with multiscale computational fluid dynamics (CFD) was used to simulate the evolution of coke distribution in a methanol-to-olefins fluidized bed reactor. The predicted wide and uneven distribution of coke content showed good agreement with experimental data. The mass fractions of the desired products, ethylene and propylene, and their selectivity ratio were also well predicted. The reasonable prediction suggests that coupling PBM with multiscale CFD is helpful to understand and optimize MTO reactors.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Energy & Fuels
Zhanghao Wan, Shiliang Yang, Jianhang Hu, Hua Wang
Summary: This study investigates the flow characteristics and thermochemical behaviors in a commercial-scale MTO reactor using a reactive multiphase particle-in-cell model. The results indicate non-uniform distribution of gas variables and complete conversion of methanol within a short distance. The operating parameters have significant impacts on gas properties and reactor performance.
Article
Energy & Fuels
Bachcha Lal, Dan Bahadur Pal, Amit Kumar Rathoure, Arvind Singh
Summary: Addition of kaolin and silver to HZSM-5 zeolite affects its acidity and catalytic activity, with kaolin significantly reducing acidity and silver increasing selectivity for olefins.
BIOMASS CONVERSION AND BIOREFINERY
(2022)
Article
Engineering, Chemical
Huaiqing An, Hua Li, Jibin Zhou, Jinling Zhang, Tao Zhang, Mao Ye, Zhongmin Liu
Summary: This study investigated the kinetics of steam regeneration of spent SAPO-34 catalyst, showing that increasing regeneration temperature can improve catalyst performance and prolong its lifetime. Within an appropriate temperature range, steam regeneration can alter the composition of residual coke on the catalyst, promoting the production of light olefins.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2021)
Article
Chemistry, Applied
Baorong Wang, Peixin Rui, Xinheng Cai, Xianqing Xie, Weilin Liao, Yibin Luo, Xingtian Shu
Summary: This study investigates the co-feeding of methanol from stripper units to enhance the ethylene selectivity in the conventional FCC process. The results show that the use of SAPO-34 catalyst under specific conditions can significantly improve the yield of ethylene and light olefins.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Engineering, Chemical
Yu-Ling Zhang, Xue-Gang Li, Wen-De Xiao
Summary: This study investigates the transformation mechanism of C3-C6 olefins on SAPO-34 catalyst without methanol co-feeding. A reaction network is constructed and validated, providing accurate predictions of product distribution.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Engineering, Chemical
Bijan Hejazi, Neda Shabany
Summary: The development of a comprehensive reactor model is crucial for the design and scale-up of the methanol-to-olefins process in a dual fluidized bed reactor. This model should combine suitable reaction kinetics with hydrodynamic models that accurately describe the gas-solid contact in fluidized bed reactors. In this study, we coupled our previously developed kinetic models of the MTO fluidized bed reactor and regenerator with overall mass, energy, and pressure balances to ensure smooth circulation of catalyst particles between the two fluidized beds. The integrated model was then used to determine the geometric dimensions of a demo-scale MTO DFB configuration and to obtain the mass distribution of catalyst particles throughout the entire system, including the connecting pipes.
Article
Engineering, Chemical
Bijan Hejazi, Neda Shabany
Summary: A two-phase model based on SAPO-34 catalyst particles was developed for simulating a bubbling fluidized bed reactor and catalyst regenerator. The model showed good agreement with experimental data and was successfully used for design and optimization of the MTO process. The development of this model provides convenience for the analysis of the MTO process.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2022)
Article
Engineering, Chemical
Areej Javed, Yongli Ma, Mingyan Liu
Summary: A flow model for the gas-liquid-solid circulating fluidized bed with a mesoscale flow structure has been established in this study. The study validates the bubble hydrodynamics calculated by the energy-minimization multiscale model using empirical correlations. The results show that the drag coefficient has a significant impact on bubble hydrodynamics, and the new EMMS model offers the best agreement with experimental data.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Zhuo Yang, Bona Lu, Wei Wang
Summary: In this study, a generic EMMS drag model was developed using Artificial Neural Network (ANN) to simulate dense fluidized beds under a wide range of operating conditions and material properties. The model's algorithm was optimized to efficiently provide a large dataset and the performance of ANN was tested by training with different numbers of data and hidden layer structures. The EMMS-ANN model showed reasonable prediction and good applicability to a wide range of dense fluidization.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Chemistry, Applied
D. Zapater, J. Lasobras, J. Soler, J. Herguido, M. Menendez
Summary: The conversion of methanol to light olefins was studied using SAPO-34 molecular sieve as the catalyst. The highest olefin yield was obtained at 500 degrees C with a 1:1 methanol:water molar ratio in the feed.
Article
Materials Science, Ceramics
Hanie Karimi, Jafar Towfighi, Sahar Akhgar
Summary: Hierarchical porous zeolites with mesoporosity introduced by PEG showed improved catalytic performance in the MTO reaction, with a direct relation between mesopores and PEG molecular weight affecting diffusion pathways and acidity. The tuned SAPO-34 catalysts demonstrated enhanced stability and selectivity to light olefins, particularly propylene and total butylene, in comparison to their parent and other modified counterparts.
JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY
(2021)
Article
Engineering, Chemical
Mingbin Gao, Hua Li, Junyi Yu, Mao Ye, Zhongmin Liu
Summary: This study proposes a quantitative principle for the shape-selectivity of zeolite catalysis and validates it using methanol-to-hydrocarbons (MTH) as a model. By combining molecular simulations and infrared imaging, the essence of zeolite shape-selective catalysis is revealed. This study provides a method for searching for zeolite catalysts with higher selectivity.
Article
Engineering, Chemical
Renshuai Zhu, Yanpei Chen, Wei Wang
Summary: Through a particle-level experiment, it was found that various banded structures exist in a bubbling fluidized bed, indicating a violation of local equilibrium. These structures involve stretching, compression, or shearing between particles. Non-Gaussian velocity distributions were found throughout the bed. The nonequilibrium characteristic will serve as a criterion for assessing different models of bubbling fluidized beds in future research.
Article
Green & Sustainable Science & Technology
Xinyan Liu, Jiahui Wu, Yang Lei, Xiaoqin Wu, Yi Man, Hao Luo, Qingang Xiong
Summary: The objective of this paper is to find an energy efficient and environmentally friendly alternative for clean separation of isopropanol from water. By introducing heat pump vapor recompression, membrane separation, and dividing wall column technologies, significant reductions in energy consumption and CO2 emissions can be achieved. Among the proposed processes, the heat pump dividing wall column process was found to be the most sustainable alternative.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Mechanics
Qingzhan Li, Renshuai Zhu, Wei Wang, Yanpei Chen, Fei Li, Tomohiko Furuhata
Summary: In this study, a new time-resolved, three-dimensional particle tracking velocimetry method is developed to investigate the dynamics of particle-laden jet flow. Experimental results show that the presence of particles significantly affects the gas turbulence and alters the gas flow field downstream. A new drag model based on reconstructed particle trajectories and gas flow field is proposed, which shows better agreement with experimental data than the standard single-particle drag model. Additionally, a simple model relating particle volume fraction to particle displacement is developed, demonstrating good agreement with experimental measurements.
Article
Thermodynamics
Hao Luo, Xinyan Liu, Lukasz Niedzwiecki, Xiaoqin Wu, Weigang Lin, Bona Lu, Wei Wang, Hao Wu
Summary: This study analysed the effects of model dimensionality, particle shrinkage, and boundary layer reactions on particle-scale modelling of biomass char conversion under pulverized fuel combustion conditions using six models. The 1D_SPM_BH model with consideration of intra-particle heat and mass transfer, particle shrinkage, and boundary layer reactions was found to be the most appropriate model for biomass char conversion. The 0D_Cons model provided a good approximation for small particle size at specific temperatures, while the 0D_SPM model overestimated the char conversion rate. Considering intra-particle heat and mass transfer improved the model prediction of char conversion time and reaction contributions, and boundary layer reactions had a significant effect on char conversion prediction for large particles and high temperatures.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2023)
Article
Engineering, Environmental
Hao Luo, Xiaobao Wang, Xiaoqin Wu, Lukasz Niedzwiecki, Halina Pawlak-Kruczek, Xinyan Liu, Qingang Xiong
Summary: The multi-fluid model is commonly used to study heat transfer between gas and solid in bubbling fluidized beds, but it is difficult to implement a one-dimensional model considering intra-particle temperature inhomogeneity. To solve this issue, a corrected coefficient is introduced to quantitively feature the effects of intra-particle temperature inhomogeneity on external heat transfer, forming a corrected zero-dimensional model. The results show that the corrected model predicts the temperature profiles more accurately and has comparable computational efficiency compared to the original model.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Chuanpeng Zhang, Renshuai Zhu, Yanpei Chen, Wei Wang, Tomohiko Furuhata
Summary: The configuration-dependent dynamics of non-spherical particles were experimentally investigated in a quasi-two-dimensional gas-solid fluidized bed. It was found that the vertical velocity profiles were sensitive to the aspect ratio at low gas velocity but not at high gas velocity. The velocity distribution, particularly the rotational velocity distribution, deviated from the Maxwellian distribution. The joint probability density distribution of vertical and rotational velocity was asymmetric. Two high-probability particle configurations, two particles in a parallel or vertical arrangement, were identified by calculating various functions. The cause of this order appearance was explained through entropy theory. The drag force of the particle configurations at different angles and Re was compared, demonstrating the necessity of considering configuration-dependent drag force for non-spherical particle fluidization.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Zhiwei Wang, Jiaying Huang, Wei Wang, Xinfeng Wang, Yan Wang, Baoyu Gao, Qian Li
Summary: Monocarboxylic acids were used to modulate the number of missing-linker defects in Hf-porphyrin MOFs (Hf-TCPP-X) and enhance their performance in removing norfloxacin from complex aqueous matrices. The missing-linker defects promoted the removal efficiency by facilitating photoinduced charge transfer and increasing the number of active sites. This study provides a promising route to improve the removal performance of contaminants in highly saline water through defect engineering.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Chemical
Jinqiang Liang, Danzhu Liu, Shuliang Xu, Mao Ye
Summary: Light olefins, such as ethylene and propylene, are crucial chemical materials. This study introduces the Olefins Production Security Index (OPSI) as a metric for evaluating the techno-economic and security performance of different production routes. The results reveal that coal-based routes (CMTO and CMTP) exhibit higher security ranks and favorable economic performance compared to natural gas-based routes (NFTO) and deep catalytic cracking (DCC). Carbon dioxide-based routes (CDMTO and CDMTP) have lower emissions but higher costs. CMTO, CMTP, and natural gas-based routes (NMTO) achieve the top OPSI grades, indicating their competitiveness in terms of security. Sensitivity analysis identifies the security shortcomings of each production route. This framework aids in selecting the most suitable production route for light olefins, prioritizing security considerations.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2023)
Article
Engineering, Chemical
Wei Huang, Chuntao Zhang, Zongqi Li, Wendong Liang, Jikun Xu, Qingang Xiong, Hao Luo
Summary: An Eulerian-Eulerian two-fluid model incorporating the kinetic theory of granular flow was used to study the heat transfer performance in continuous oscillatory baffled crystallizers (COBC) with solid-liquid two-phase flow. The results showed that the novel COBC #6 has excellent heat transfer and particle suspension performance compared to other COBCs, highlighting the importance of optimizing the chamber connection structure. The effects of operating conditions and particle physical properties on heat transfer performance were further investigated, with results indicating that increasing oscillation Reynolds number improves radial mixing and increases heat flux.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Engineering, Chemical
Hao Luo, Xiaobao Wang, Xinyan Liu, Lan Yi, Xiaoqin Wu, Xi Yu, Yi Ouyang, Weifeng Liu, Qingang Xiong
Summary: A corrected zero-dimensional (Cor-0D) model was developed based on a one-dimensional model to accurately simulate the pyrolysis process inside thermally-thick biomass particles. Correction coefficients for external heat transfer, particle diameter, and pyrolysis reactions were introduced by comparing predictions of the one-dimensional model with the zero-dimensional model. An artificial neural network (ANN) was used to derive an ANN-Cor-0D model by correlating the correction coefficients with convective heat transfer coefficient, particle size, gas temperature, moisture content, and particle's dimensionless temperature. The results show that the ANN-Cor-0D model has the same performance as the Cor-0D model.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Chemistry, Analytical
Linchen Fu, Huaping Lin, Likai Zhu, Qinhui Wang, Hao Luo, Qingang Xiong, Vasilevich Sergey Vladimirovich, Yefeng Zhou
Summary: By modifying HZSM-5, its catalytic performance can be improved, resulting in enhanced selectivity towards high value-added monocyclic aromatic hydrocarbons.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2023)
Article
Chemistry, Applied
Shanfan Lin, Yuchun Zhi, Wenna Zhang, Xiaoshuai Yuan, Chengwei Zhang, Mao Ye, Shutao Xu, Yingxu Wei, Zhongmin Liu
Summary: Using a colorimetric analysis method, the production of formaldehyde (HCHO) in methanol-to-olefins (MTO) and dimethyl ether (DME)-to-olefins (DTO) reactions over SAPO-34 was quantitatively monitored. It was found that HCHO was present in both slight and conspicuous amounts at the initial and deactivation stages of the reactions, as well as when co-fed with water or high-pressure H2. The study also revealed the weaker hydrogen transfer ability of DME compared to methanol, leading to a more prominent olefins-based cycle and suppression of reactant-induced hydrogen transfer and deactivation in DTO.
CHINESE JOURNAL OF CATALYSIS
(2023)
Article
Biotechnology & Applied Microbiology
Mingbin Gao, Mao Ye, Zhongmin Liu
Summary: This study examines the importance of energy management in catalyst design and catalysis process development, and explores the impact of temperature on solid-based catalysis. By analyzing innovative heating techniques and temperature-monitoring technologies, the study demonstrates the potential for transformative industrial catalytic processes.
CURRENT OPINION IN CHEMICAL ENGINEERING
(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)
