Article
Energy & Fuels
Arshid Mahmood Ali, Muhammad Shahbaz, Khurram Shahzad, Muddasser Inayat, Salman Naqvi, Abdulrahim Ahmad Al-Zahrani, Muhammad Imtiaz Rashid, Mohammad Rehan, Aishah Binti Mahpudz
Summary: Date palm waste (DPW) is a valuable waste product in the Middle East that can be utilized to generate sustainable energy. This study developed an integrated system model to predict gas composition and power generation from DPW. The results show that DPW can be converted into syngas, with varying gas composition and power generation depending on operating variables. This research highlights the potential of DPW for renewable fuel and electricity generation, offering an environmentally friendly solution for waste disposal.
Article
Energy & Fuels
Xudong Yang, Zhongyang Luo, Xiaorui Liu, Chunjiang Yu, Yu'an Li, Yucong Ma
Summary: Biomass-coal co-combustion can significantly reduce NO emissions, mainly during the stable char combustion stage, influenced by non-catalytic effect related to free radicals.
Article
Energy & Fuels
M. M. Hasan, M. G. Rasul, M. I. Jahirul, M. M. K. Khan
Summary: The production of biofuel from waste biomass like waste macadamia nutshell using pyrolysis has gained attention for its potential in addressing environmental pollution and fuel crisis. This study developed a process model using Aspen Plus software to analyze the complex pyrolysis system and optimize operating conditions. Experimental results were validated against the simulation, showing a high degree of agreement. The study found that pyrolysis operating temperature played a significant role in determining product yields and bio-oil composition.
Article
Engineering, Environmental
A. V. Fedorov, Yu. V. Dubinin, P. M. Yeletsky, I. A. Fedorov, S. N. Shelest, V. A. Yakovlev
Summary: This study presents the simulation results of a sewage sludge combustion plant with a productivity of 6 tons per hour using ASPEN Plus. It shows that catalytic combustion technology can efficiently utilize mechanically dehydrated sludge and discusses the impact of sludge moisture and calorific value on the combustion process, as well as the emissions of harmful substances and methods for their treatment.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Chemistry, Physical
Tolga Kaan Kanatli, Nezihe Ayas
Summary: This study focuses on obtaining hydrogen-rich gas products from biomass through catalytic steam reforming, with model II showing the most accurate predictions compared to experimental results. The highest H2 yield was achieved with a 15:1 water:biomass feed ratio at a constant temperature of 800 degrees C.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Thermodynamics
Songlin Liu, Weidong Fan, Xin Wang, Jun Chen, Hao Guo
Summary: This study re-evaluates the rate constant and activation energy of N2O elementary reaction and improves the elementary reaction involving N2O based on previous research. The kinetic parameters of N2O reacting with other substances are also updated, providing important references for the research on N2O and nitrogen oxides.
Article
Thermodynamics
Jianzi Qi, Jing Liu, Guanyi Chen, Jingang Yao, Beibei Yan, Weiming Yi, Huijie Zao, Shuntao Xu
Summary: Chemical looping gasification technology offers a clean and carbon-negative approach to convert municipal solid waste into high-quality syngas. This study examines the effects of temperature, steam-to-waste ratio, and oxygen carrier mass flow on the hydrogen selectivity in the process. Optimal conditions can lead to improved energy efficiency and hydrogen selectivity.
ENERGY CONVERSION AND MANAGEMENT
(2023)
Article
Engineering, Chemical
Jindong Dai, Chi Zhai, Jiali Ai, Jiaying Ma, Jingde Wang, Wei Sun
Summary: Mathematical modeling, particularly using cellular automaton, is powerful in studying the spread of infectious diseases. A model was proposed and validated using COVID-19 confirmation data from New York City and Iowa, showing different disease spread patterns in different cities. Simulation under different control strategies could provide valuable insights for decision makers in infection control measures in Iowa in the future.
Article
Thermodynamics
Yu Yang, Shu Zheng, Ran Sui, Qiang Lu
Summary: Ammonia (NH3) is being studied as a potential alternative to carbon-containing fuels for reducing CO2 and soot emissions, but co-burning with hydrocarbons poses challenges such as increased NO emissions. This study investigates the suppression/formation mechanisms of soot and NO during the co-burning of NH3 and hydrocarbons, using numerical simulations and a detailed chemical mechanism.
COMBUSTION AND FLAME
(2023)
Article
Thermodynamics
Pali Rosha, Sandeep Kumar, Hussameldin Ibrahim
Summary: This study used an Aspen Plus simulator to perform sensitivity analysis on a steady-state model of the overall system. The results showed that the pyrolizer temperature has a significant impact on product yields. The findings provide guidance for selecting parameter conditions for renewable fuel production through pyrolysis.
Article
Multidisciplinary Sciences
Amalinalli Velazquez-Hernandez, Javier E. Aguillon-Martinez
Summary: The study focuses on the gasification of four biomasses, including pine sawdust, bamboo dust, rice husk, and cane bagasse, using the Aspen Plus software. The simulation results show that rice husk has the lowest error per difference and the gasification of sargassum biomass can produce syngas with a lower heating value.
Article
Energy & Fuels
Liguo Jiao, Jian Li, Beibei Yan, Guanyi Chen, Sarwaich Ahmed
Summary: This study integrates microwave torrefaction and conventional torrefaction with gasification for the treatment of herb residue. The results show that microwave torrefaction significantly improves the gasification performance and achieves self-power in the integrated process, enhancing electricity yield.
Article
Energy & Fuels
Ratnakumar V. Kappagantula, Gordon D. Ingram, Hari B. Vuthaluru
Summary: Chemical Looping Combustion technologies have the ability to capture carbon dioxide and are modeled using a specialized Fluidized Bed Reactor block in Aspen Plus. Sensitivity studies showed that solid volume fraction decreases with bed height and superficial velocity, while the height to diameter ratio of the fluidized bed is an important variable in reactor design.
Article
Chemistry, Physical
Pali Rosha, Sandeep Kumar, Shruti Vikram, Hussameldin Ibrahim, Ala'a H. Al-Muhtaseb
Summary: This study explores the co-gasification of algae-plastic waste and its impact on syngas composition and carbon conversion efficiency. The simulation results demonstrate that increasing gasifier temperature promotes the formation of H-2 and CO, while plastic loading enhances H-2 production. However, a higher equivalence ratio reduces the yield of H-2 and CO, leading to increased CO2 formation. The synergistic effect of biomass and plastic waste significantly improves the H-2 content and heating value of the gaseous product, making it an energy-efficient renewable fuel.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Mechanics
Jesse W. Streicher, Ajay Krish, Ronald K. Hanson
Summary: The fast decomposition of nitrous oxide (N2O) into molecular nitrogen (N-2) and atomic oxygen (O) was studied to probe the N-2 + O and NO + O Zeldovich reactions. Experiments were conducted at temperatures ranging from 2000 to 6800 K and pressures ranging from 0.04 to 1.67 atm, with 1% and 5% N2O diluted in argon (Ar) or N-2. Infrared and ultraviolet laser absorption diagnostic systems were used to measure the concentrations of N2O and NO, and the results were used to infer the reaction rates.
Article
Thermodynamics
Hao Luo, Zhimin Lu, Peter Arendt Jensen, Peter Glarborg, Weigang Lin, Kim Dam-Johansen, Hao Wu
Summary: The impact of gasification reactions on biomass char conversion was studied through single particle experiments and modeling. It was found that char oxidation is limited by mass transfer, while char gasification is controlled by both mass transfer and gasification kinetics. Sensitivity analysis revealed that CO oxidation and gasification kinetics significantly influence char conversion time.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2021)
Article
Engineering, Chemical
Frederik Zafiryadis, Anker Degn Jensen, Yashasvi Laxminarayan, Weigang Lin, Elisabeth Akoh Hove, Morten Boberg Larsen, Hao Wu
Summary: This study utilized the MP-PIC method to simulate a cold-flow dual-circulating fluidized bed, capturing overall trends well. Sensitivity studies on the reactor riser revealed that the pressure constant and the exponent of the MP-PIC particle stress model have the greatest influence on fluidization behavior and predicted solids flux.
Article
Thermodynamics
Yuan Chen, Weigang Lin, Hao Wu, Peter Arendt Jensen, Wenli Song, Lin Du, Songgeng Li
Summary: Gasification is a promising technology for disposing of antibiotic mycelial dreg (AMD), but research on AMD gasification is limited. This study focused on steam gasification of AMD char and investigated the influence of inorganic elements (mainly P, K and Ca) on char gasification reactivity. The presence of P was found to deactivate the catalytic function of K and Ca on char gasification by forming K-phosphates and Ca-phosphates.
Article
Energy & Fuels
Burak Ulusoy, Bozidar Anicic, Liyan Zhao, Weigang Lin, Bona Lu, Wei Wang, Kim Dam-Johansen, Hao Wu
Summary: Different additives were employed to reduce NOX emissions and bed agglomeration in fluidized bed combustion of biomass. Some additives prevented bed agglomeration and reduced the conversion of fuel-N to NO, but led to higher N2O emissions. Air staging and introduction methods of additives had varying effects on NOX emissions and bed agglomeration.
Article
Engineering, Chemical
Mohamadali Mirzaei, Peter Arendt Jensen, Mohammadhadi Nakhaei, Hao Wu, Sam Zakrzewski, Haosheng Zhou, Weigang Lin
Summary: This study developed a hybrid multiphase model (Dense Discrete Phase Model, DDPM) coupled with an agglomeration model and a sub-grid drag model to simulate industrial-scale cyclones with high solid loading. The model was validated using experimental results from a pilot-scale cyclone with a diameter of 1.6 m, and it successfully captured key trends such as improvement in separation efficiency and reduction in pressure drop with increased particle load. The study concluded that including the agglomeration model is crucial for accurate predictions of pressure drop and separation efficiency, especially for cases involving very fine particles (d < 15 μm), while the sub-grid drag modification improves the prediction of separation efficiency.
Article
Thermodynamics
Haiwei He, Lifang Hao, Chuigang Fan, Songgeng Li, Weigang Lin
Summary: This study investigates the reaction mechanism of CaS oxidation into CaO with CO2 in a two-step phosphogypsum decomposition process. Several side reactions were observed at low temperatures during non-isothermal tests, while full conversion was achieved in isothermal tests. The presence of impurities from phosphogypsum may have a catalytic effect on the reaction temperature.
THERMOCHIMICA ACTA
(2022)
Article
Engineering, Chemical
Casper S. Svith, Weigang Lin, Kim Dam-Johansen, Hao Wu
Summary: The Selective Non-Catalytic Reduction (SNCR) process was investigated in a bench scale cyclone reactor through experiments and modelling. The results showed that high NO reduction and NH3/NO ratios can be achieved under specific operating conditions. The models were able to qualitatively predict the trends of NO reduction and ammonia slip, although the ammonia slip was over-predicted in most cases. Temperature and kinetics had a significant impact on the outlet concentrations. The compartment model accurately reproduced the cyclone's NO concentration profiles and provided a qualitative prediction of the NH3 profiles. The choice of bypass fractions had a significant influence on the ammonia profiles.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2022)
Article
Engineering, Chemical
Frederik Zafiryadis, Anker Degn Jensen, Weigang Lin, Elisabeth Akoh Hove, Morten Boberg Larsen, Hao Wu
Summary: This study utilizes the Eulerian-Lagrangian multiphase particle-in-cell method to simulate the injection of a gas-liquid spray into a gas-solid fluidized bed. The model accurately predicts the gas temperature distribution within the injection region, but discrepancies may arise due to the presence of wet particle agglomerates in the spray region.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Engineering, Chemical
Mohamadali Mirzaei, Peter Arendt Jensen, Mohammadhadi Nakhaei, Hao Wu, Sam Zakrzewski, Haosheng Zhou, Weigang Lin
Summary: The Dense Discrete Phase Model coupled with an agglomeration model is developed and validated for the simulation of industrial cyclones with high solid loads. The performance of the model is influenced by sub-models, model parameters, and numerical parameters. A sensitivity analysis was conducted to optimize the model's performance, identifying the turbulence model and particle-particle restitution coefficient as having the strongest influence. The study recommends a set of sub-models, model parameters, and numerical parameters for accurately predicting the hydrodynamics of large-scale highly loaded cyclones.
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
Frederik Zafiryadis, Anker Degn Jensen, Weigang Lin, Sonnik Clausen, Elisabeth Akoh Hove, Morten Boberg Larsen, Hao Wu
Summary: The cracking of sugars to glycolaldehyde and other oxygenates shows potential in lab-scale fluidized beds. This study adopts a gas-phase kinetics model and implements it into the Computational Particle Fluid Dynamics (CPFD) framework to simulate sugar cracking in a pilot-scale circulating fluidized bed riser. The results show good agreement with experimental data and suggest the need for more accurate predictions of product yields.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Mohamadali Mirzaei, Sonnik Clausen, Hao Wu, Sam Zakrzewski, Mohammadhadi Nakhaei, Haosheng Zhou, Kasper Martin Jonck, Peter Arendt Jensen, Weigang Lin
Summary: A hybrid multiphase model (Dense Discrete Phase Model, DDPM) coupled with a k-omega sst turbulence model, which includes gas-solid heat exchange, was developed to simulate industrial-scale cyclone preheaters with high solid loadings. The model was validated by experimental measurements, including pressure drop, gas and particle exit temperature, local gas velocity profiles (measured using LDA), and gas temperature profiles (measured using thermocouple and FTIR). The model showed reasonable agreement with the experimental data and accurately captured major trends caused by changes in operating parameters.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Chemical
Haiwei He, Chuigang Fan, Songgeng Li, Weigang Lin
Summary: This study proposes a reductive decomposition method for phosphogypsum to produce CaO under a CO2 atmosphere, aiming to avoid the presence of CaS in the product. Thermogravimetric tests combined with thermodynamic analysis reveal three reaction stages: CaSO4 reduction, reaction between CaS and CaSO4, and CaS oxidation by CO2. The reaction path is influenced by the C/CaSO4 molar ratio and temperature. Experiments conducted in a fluidized bed reactor show that over 96.2% of CaSO4 in phosphogypsum can be decomposed into CaO at 1000°C and a C/CaSO4 molar ratio of 1.0 within 83.7 minutes. Phosphogypsum decomposition in air or nitrogen leads to lower CaO production. Additionally, kinetic analyses of CaS oxidation with CO2 in the presence of CaSO4 are performed to understand the effect of the CaS-CaSO4 reaction on the CaS-CO2 reaction.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Review
Engineering, Chemical
Frederik Zafiryadis, Anker Degn Jensen, Weigang Lin, Elisabeth Akoh Hove, Morten Boberg Larsen, Hao Wu
Summary: This paper provides a thorough and up-to-date review of experimental and numerical investigations of gas-liquid sprays into gas-solid fluidized beds. It presents a phenomenological description of the prevalent mechanisms of gas-liquid injection under different operating conditions and identifies suitable computational fluid dynamic models for simulating the mechanisms involved in gas-liquid-solid interactions, along with recommendations for future work.
Article
Engineering, Chemical
Mohamadali Mirzaei, Sonnik Clausen, Hao Wu, Mohammadhadi Nakhaei, Haosheng Zhou, Kasper Jonck, Peter Arendt Jensen, Weigang Lin
Summary: The Dense Discrete Phase Model (DDPM) was used with Oka's erosion model to investigate erosion caused by solid particle impacts in an industrial cyclone preheater. The model's predictions of flow pattern and temperature profile were validated with measurements in an industrial cyclone preheater, as well as against results from a lab-scale cyclone in the literature. The model also successfully predicted the erosion patterns observed in the industrial cyclone preheater, and parametric studies showed that gas flow rate and inlet temperature had the greatest impact on erosion.
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)
