Article
Chemistry, Physical
Erling Rytter, Anders Runningen, Edd Blekkan, Magne Hillestad
Summary: The paper presents the development of a mechanism and rate expression for Fischer-Tropsch synthesis over cobalt-based catalysts. The mechanism involves a two-step hydrogen assisted activation of CO and incorporates the influence of water partial pressure on the reaction rate. The resulting kinetic model is tested on various cobalt catalysts and accurately describes the observed CO conversions and selectivities.
MOLECULAR CATALYSIS
(2022)
Article
Chemistry, Physical
Apichaya Theampetch, Chaiwat Prapainainar, Sabaithip Tungkamani, Phavanee Narataruksa, Thana Sornchamni, Liney Arnadottir, Goran N. Jovanovic
Summary: A systematic microkinetic model was proposed for cobalt-catalyzed Fischer Tropsch synthesis, accurately predicting product distribution trends and hydrogen utilization. High model accuracy was achieved in material balance, with an error of 10(-10)-10(-3)%.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Tobias F. Kimpel, Jin-Xun Liu, Wei Chen, Robert Pestman, Emiel J. M. Hensen
Summary: Through IR spectroscopy and DFT calculations, it has been discovered that in the Fischer-Tropsch reaction, Mn promotes a silica-supported Co catalyst with a MnO layer covering the Co surface, activating adsorbed CO through reaction with an oxygen vacancy. This results in higher activity, higher CHx coverage, increased C5+ selectivity, and decreased CH4 selectivity. Increasing pressure amplifies the selectivity differences. However, above around 4 bar, the addition of Mn decreases C5+ selectivity, possibly due to its promotion of C-O bond dissociation but not chain growth. Migration of formed monomers for chain growth on the Co surface may be hindered by high CO coverage, especially at high pressure.
JOURNAL OF CATALYSIS
(2023)
Article
Chemistry, Multidisciplinary
Maria Batuecas, Richard Y. Kong, Andrew J. P. White, Mark R. Crimmin
Summary: Selective reactions that combine H-2, CO, and organic electrophiles to form hydrogenated C-3 and C-4 carbon chains have been reported. These reactions involve CO homologation mediated by [W(CO)(6)] and an aluminum(I) reductant, followed by functionalization and hydrogenation of the chain ends. Kinetics and DFT calculations provide insight into the hydrogenation of a metal-locarbene intermediate, revealing the controlled production of well-defined products with desired chain length and functionality.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Thermodynamics
Pierre Boris Nihasigaye, Guanyu Zhou, Xiaoyi Yang
Summary: Aviation industry is increasingly turning to alternative fuels to reduce environmental pollution. Research shows that small droplets in the spray decrease with increasing injection pressure, and different models can accurately simulate the atomization process of the spray.
Article
Chemistry, Physical
Florian Wolke, Yiwen Hu, Michael Schmidt, Oliver Korup, Raimund Horn, Erik Reichelt, Matthias Jahn, Alexander Michaelis
Summary: The complex reaction mechanism of iron-based Fischer-Tropsch synthesis involves primary and secondary pathways. Experimental results show that the composition of the catalyst influences the hydrogenation reactions of 1-alcohols and olefins, but has no significant impact on product distribution.
CATALYSIS COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Faen Song, Xiaojing Yong, Xuemei Wu, Wei Zhang, Qingxiang Ma, Tiejian Zhao, Minghui Tan, Zhongshan Guo, Heng Zhao, Guohui Yang, Noritatsu Tsubaki, Yisheng Tan
Summary: The capsule catalyst FeMn@HZSM-5 was shown to effectively reduce CO2 formation and increase olefins selectivity in Fischer-Tropsch to olefins (FTO) reaction, outperforming other physically mixing catalysts. The HZSM-5 shell played a key role in affecting H2O diffusion and suppressing the water-gas shift reaction.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
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
Chemistry, Applied
Yaoyao Han, Guiqin Xiao, Muhua Chen, Sufang Chen, Fuzhen Zhao, Yuhua Zhang, Jinlin Li, Jingping Hong
Summary: Plasma treatment was used to modify ZrO2 support and/or decompose cobalt precusor, resulting in the formation of highly dispersed cobalt species and improved catalytic activity.
Article
Energy & Fuels
Wenli Lu, Jungang Wang, Zhongyi Ma, Congbiao Chen, Yan Liu, Bo Hou, Debao Li, Baojun Wang
Summary: The role of carbon deposits during Fischer-Tropsch synthesis (FTS) on cobalt catalysts is still debated. This study investigates the effects of pre-deposited composite and single carbon on cobalt catalysts in FTS. Different types of carbon deposits (atomic carbon, polymeric carbon, graphitic carbon) are identified and characterized using TPH, Raman, and XPS. Results show that the presence of pre-deposited carbon significantly affects the catalytic activity, methane selectivity, and stability of the Co-based catalysts in FTS.
Review
Engineering, Environmental
Kyoung-Jin Kim, Kwang Young Kim, Geun Bae Rhim, Min Hye Youn, Yeol-Lim Lee, Dong Hyun Chun, Hyun-Seog Roh
Summary: Gas-to-liquids (GTL) technology has gained attention as a commercial process to produce clean fuels and petrochemical products from natural gas, which can be a competitive alternative during high oil prices. This review focuses on the nano-catalyst technology that enhances the efficiency of GTL in the methane reforming and Fischer-Tropsch synthesis (FTS) steps. It discusses the development of tailored catalysts for reforming and FTS, along with thermodynamics and kinetics, highlighting the importance of H2/CO ratio optimization and the use of CeO2 and Ru noble metal in the catalyst design.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Jiachun Chai, Robert Pestman, Wei Chen, Noortje Donkervoet, A. Iulian Dugulan, Zhuowu Men, Peng Wang, Emiel J. M. Hensen
Summary: The kinetics of the transformation of metallic Fe to the active Fe carbide phase at the start of the Fischer-Tropsch (FT) reaction were studied. The diffusion rates of C atoms going in or out of the lattice were determined using C-13-labeled synthesis gas. It was found that in the initial stages, C diffused rapidly into the lattice, and the FT reaction started during this period. When reaching steady state, the diffusion rates of C in and out of the lattice converged, and the FT reaction continued via two parallel reaction mechanisms. The outer layers of the Fe carbide were involved in hydrocarbon formation via a slow reaction, contributing to around 10% of the total activity.
Article
Chemistry, Applied
Sania Saheli, Ali Reza Rezvani, Azadeh Arabshahi, Michal Dusek, Erika Samolova, Marketa Jarosova
Summary: The preparation methods of two new catalysts for Fischer-Tropsch synthesis were studied, with the catalyst prepared via thermal decomposition showing higher activity due to its smaller particle size, better dispersion, and higher surface area. The catalyst obtained by impregnation method exhibited lower activity compared to the one prepared by thermal decomposition.
APPLIED ORGANOMETALLIC CHEMISTRY
(2021)
Article
Energy & Fuels
Zhenxin Liu, Gaopeng Jia, Chenxi Zhao, Yu Xing
Summary: Synthesis of Fe/K catalysts using different ratios of zinc aluminate spinel to alumina and examination of their performance under syngas conversion tests show that catalyst 15%Fe/2% K2O/83%(ZnAl2O4 center dot 1Al(2)O(4)) exhibits impressive values, particularly in terms of olefin/paraffin ratios at a CO conversion of 38.3%.
Article
Chemistry, Physical
Zhe Cai, Shuai Lyu, Yao Chen, Chengchao Liu, Yuhua Zhang, Faquan Yu, Jinlin Li
Summary: In this study, a series of catalysts with Co nanoparticles embedded in a matrix of porous carbon were directly synthesized using a unique melting approach. The catalyst showed high selectivity towards heavy hydrocarbons and low selectivity towards methane at a high operating temperature of 260 degrees C, with no obvious deactivation observed. The special carbon rich environment of the catalyst could inhibit the oxidization and agglomeration of the active phase, preventing deactivation.
CATALYSIS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Physical
J. D. Cooper, N. P. Ramskill, A. J. Sederman, L. F. Gladden, A. Tsolakis, E. H. Stitt, A. P. E. York
JOHNSON MATTHEY TECHNOLOGY REVIEW
(2020)
Article
Chemistry, Physical
Thulani M. Nyathi, Nico Fischer, Andrew P. E. York, Michael Claeys
Article
Engineering, Chemical
Mohammed Al-Sharabi, Daniel Markl, Vincenzino Vivacqua, Prince Bawuah, Natalie MacLean, Marian Bentley, Andrew P. E. York, Michele Marigo, Karen Huang, J. Axel Zeitler
Summary: This study investigated the liquid transport kinetics of solid catalysts using Terahertz pulsed imaging (TPI) coupled with a flow cell, revealing the impact of porosity and wettability on liquid transport rates. The results demonstrate the potential of TPI for studying and optimizing the design and performance of such materials.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2021)
Article
Energy & Fuels
S. Sittichompoo, H. Nozari, J. M. Herreros, N. Serhan, J. A. M. da Silva, A. P. E. York, P. Millington, A. Tsolakis
Summary: The study demonstrates the potential of on-board exhaust assisted catalytic ammonia (NH3) conversion to H-2-N-2, which can lead to reduced CO2 emissions and fuel consumption in gasoline direct injection engines, with additional benefits under real engine operation.
Article
Engineering, Environmental
Miroslav Blaz, Milan Zalud, Petr Koci, Andrew York, Christian M. Schleputz, Marco Stampanoni, Vladimir Novak
Summary: This paper introduces a new application of time-resolved X-ray tomography (XRT) in imaging the washcoating process in catalytic monolith filters. The study focuses on alumina washcoats with different particle size distributions deposited on a cordierite substrate. The results provide insights into the drying dynamics of the porous filter wall and the on-wall catalyst layer, with additional analysis on the impact of washcoat structure on filter pressure loss.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Physics, Condensed Matter
Monik Panchal, June Callison, Vainius Skukauskas, Diego Gianolio, Giannantonio Cibin, Andrew P. E. York, Manfred E. Schuster, Timothy Hyde, Paul Collier, C. Richard A. Catlow, Emma K. Gibson
Summary: The research found that the catalytic performance of GPF samples with different ash contents varies in the reduction of substances such as CO and NO in exhaust gases. Samples with a higher ash content exhibit more severe performance degradation after aging.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Applied
Vainius Skukauskas, Elliot L. B. Johnson Humphrey, Iain Hitchcock, Andrew York, Joseph Kelleher, Emma K. Gibson, David J. Nelson, Ian P. Silverwood
Summary: The article introduces the method of using neutron probes to observe the progress of catalytic reactions and the recent progress and possibilities in realistic applications.
TOPICS IN CATALYSIS
(2021)
Article
Chemistry, Physical
Roberta Villamaina, Federica Gramigni, Umberto Iacobone, Shaojun Liu, Isabella Nova, Enrico Tronconi, Maria Pia Ruggeri, Jillian Collier, Andrew P. E. York, David Thompsett
Summary: The study demonstrates that water has a negative effect on NH3 adsorption on Cu-CHA SCR catalysts, primarily due to the competition between H2O and NH3 for adsorption on Lewis acid sites leading to decreased NH3 adsorption. Additionally, the NH3/Cu ratio in dry conditions is related to the formation of NH3-solvated Cu species.
Article
Chemistry, Physical
Thulani M. Nyathi, Mohamed Fadlalla, Nico Fischer, Andrew P. E. York, Ezra J. Olivier, Emma K. Gibson, Peter P. Wells, Michael Claeys
Summary: The study investigated the impact of different supports on the catalytic performance and phase stability of Co3O4 nanoparticles during CO-PrOx. Results showed that weak nanoparticle-support interactions (as in Co3O4/ZrO2) favored high CO oxidation activity, while stronger interactions (as in Co3O4/Al2O3) helped minimize Co-0 and CH4 formation. The study highlights the bi-functional role supports play in CO-PrOx, enhancing catalytic performance and improving the phase stability of Co3O4.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Multidisciplinary
C. D'Agostino, A. P. E. York, P. Brauer
Summary: Characterizing fluid/solid interactions in porous materials is crucial for design and optimization. Nuclear magnetic resonance (NMR) spin relaxation has emerged as a rapid experimental technique for probing adsorbate/adsorbent interactions in mesoporous catalytic materials. This study validates the use of low-field NMR spin relaxation as an indicator for characterizing host-guest interactions in microporous zeolitic materials.
MATERIALS TODAY CHEMISTRY
(2022)
Article
Engineering, Chemical
Rudolf Pecinka, Miroslav Blazek, Richard Knopp, Petr Koci, Andrew York
Summary: In this study, a method for experimentally observing mass-transfer limitations in catalytic filter walls and their impact on the outlet conversion of gaseous pollutants is presented. The results show that the uniform distribution of catalyst inside the filter pores has a significant effect on CO slip phenomenon at higher flow rates.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
C. D'Agostino, P. Brauer, J. Zheng, N. Robinson, A. P. E. York, L. Song, X. Fan
Summary: Nuclear magnetic resonance (NMR) relaxation is a valuable technique for investigating interactions in porous materials. The study explores the effect of aluminium content in microporous HZSM-5 zeolites on NMR relaxation times of different liquid probe molecules. Results show that highly polar molecules are sensitive to aluminium content, while the T1/T2 ratio remains constant for low polarity molecules. Density functional theory (DFT) calculations provide insights into the observed trends in NMR relaxation behavior.
MATERIALS TODAY CHEMISTRY
(2023)
Article
Chemistry, Physical
Thulani M. Nyathi, Mohamed I. Fadlalla, Nico Fischer, Andrew P. E. York, Ezra J. Olivier, Emma K. Gibson, Peter P. Wells, Michael Claeys
Summary: Co3O4 nanoparticles were supported on different TiO2 polymorphs and their catalytic performance in CO-PrOx was evaluated. Supporting Co3O4 on P25 resulted in the highest CO conversion to CO2 (72.7%), while rutile and anatase showed lower conversions (60.7% and 51.5% respectively). The reduction of Co3O4 was highest on P25 and lowest on anatase, with different crystal phases of Co-0 observed. Furthermore, the presence of different TiO2 polymorphs influenced the formation of undesired CH4 over Co-0 nanoparticles.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
C. Penrose, P. Steiner, L. F. Gladden, A. J. Sederman, A. P. E. York, M. Bentley, M. D. Mantle
Summary: In this study, a quick and simple liquid H-1 NMR method using a benchtop H-1 NMR spectrometer was reported to determine the surface hydroxyl density of silica, with results showing excellent agreement with the literature.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Neil Robinson, Pierre Brauer, Andrew P. E. York, Carmine D'Agostino
Summary: By utilizing NMR and TPD analysis, the study reveals an increase in the surface affinity of pyridine within HZSM-5 zeolites with decreasing silica-alumina ratio, indicating enhanced material acidity. The direct correlation between NMR and TPD data suggests that NMR relaxation time analysis can serve as a valuable tool for non-invasive characterization of adsorption phenomena in microporous solids.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
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)