Article
Engineering, Chemical
Shuying Zhang, Qingzhu Jia, Fangyou Yan, Shuqian Xia, Qiang Wang
Summary: By establishing norm descriptor-based QSPR models, the study successfully predicted the properties of ionic liquids such as density, viscosity, and thermal conductivity at variable temperatures and pressures. These models showed good stability and predictability, with norm descriptors being universal for predicting IL properties and applied for large-scale IL parameter prediction.
CHEMICAL ENGINEERING SCIENCE
(2021)
Review
Engineering, Environmental
Jiajia Liu, Yingjie Xu
Summary: This paper presents the capacity and absorption mechanism of NOx absorption by ionic liquids (ILs), as well as strategies for enhancing NOx capacity through functionalized ILs. The active N or O sites in functionalized ILs react with the dimer of NO (N2O2), resulting in high absorption capacity. In addition, ILs with [NO3](-) show better performance in catalyzing NO conversion into HNO3 due to their strong oxidization capability.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Biochemistry & Molecular Biology
Ulrike Paap, Bernd Kress, Hans-Peter Steinrueck, Florian Maier
Summary: In this study, the surface and interface tension measurements of two ionic liquids were reported. A newly developed experimental setup was used to perform the measurements under high vacuum conditions. The results showed that the surface tension varied under different conditions, which is important for understanding the microscopic parameters determining surface tension and for benchmarking theoretical calculations.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Review
Engineering, Chemical
Titan C. Paul, Amitav Tikadar, Rajib Mahamud, Azzam S. Salman, A. K. M. Monjur Morshed, Jamil A. Khan
Summary: In recent years, solar thermal energy has become a focus of energy researchers, with ILs considered as potential candidates for the next generation of HTFs. The thermal properties and performance of ILs can be enhanced by dispersing nanoparticles, improving the efficiency of solar thermal systems.
Article
Chemistry, Physical
Madhur Babu Singh, Pallavi Jain, Preeti Chaudhary, Indra Bahadur, Kashmiri Lal, Vinod Kumar, Prashant Singh, Himani, Anirudh Pratap Singh Raman
Summary: Ionic liquids (ILs) have a wide range of features, uses, and environmentally friendly nature, making them potential substitutes for organic solvents in addressing pollution. ILs possess unique thermal, physical, chemical, and biological properties, which can be modified by altering their cationic and anionic parts. Their applications in protein stabilization, organic transformation, nanomaterials, etc., indicate their significant impact on research and development.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Applied
Qiang Li, Yulan Hu, Bingjian Zhang
Summary: This study successfully synthesized two tetraalkylphosphonium polyoxometalate ionic liquids with excellent antibacterial activity and prepared hydrogels containing these ILs, showing that hydrogels with higher chitosan content exhibit better antibacterial efficacy. This may provide a new strategy for combating bacterial communities colonizing ancient artworks.
CARBOHYDRATE POLYMERS
(2021)
Article
Chemistry, Physical
Claudio Ferdeghini, Andrea Mezzetta, Felicia D'Andrea, Christian Silvio Pomelli, Lorenzo Guazzelli, Luca Guglielmero
Summary: This study provides a preliminary comparative evaluation of the effect of linker chain length and the size of aliphatic ammonium rings on the thermal and solubility properties of bromide dicationic ionic liquids.
Article
Thermodynamics
Li Ding, Xiaowei Lu, Weijia Duan, Yong Pan, Xin Zhang, Chi-Min Shu
Summary: In this study, a quantitative structure-property relationship model is developed to predict the thermal decomposition temperature (Td) of imidazolium-based ionic liquids (EILs) from their molecular structures. The model demonstrates high accuracy and a coefficient of determination (R-2) of 0.842 between predicted and experimental values. By using norm index descriptors, the structure of ions and the interaction of anions with cations are well described in the model. Compared with existing models, this proposed model based on norm indexes has stronger predictive ability. It provides reliable predictions for the Td of imidazolium-based EILs and guides the design of new EILs.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2023)
Article
Chemistry, Multidisciplinary
Xiao Liu, Yu Gu, Mengxian Yu, Qingzhu Jia, Yin-Ning Zhou, Fangyou Yan, Qiang Wang
Summary: Robust models for predicting the temperature-dependent properties of ILs are developed using norm indices. These models, based on norm indices and pre-screened extensive data sets, can accurately predict the refractive index, heat capacity, surface tension, and thermal conductivity of ILs. The stability and superiority of these models are confirmed through various evaluation means, making them useful for the rapid screening and design of environmentally friendly ILs.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Thermodynamics
Amir Dashti, Omid Mazaheri, Farid Amirkhani, Amir H. Mohammadi
Summary: This study applied three different models to estimate the combustion heat values of chemical materials, and results demonstrate that these models are reliable and accurate.
Article
Engineering, Chemical
Zhengxing Dai, Yifeng Chen, Chang Liu, Xiaohua Lu, Yanrong Liu, Xiaoyan Ji
Summary: The study utilized literature survey and prediction model to obtain heat capacity data for 117 ionic liquids at different temperatures, demonstrating the reliability of COSMO-RS for predicting the heat capacity of ionic liquids.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2021)
Article
Biochemistry & Molecular Biology
Elena Gomez, Pedro Velho, Angeles Dominguez, Eugenia A. Macedo
Summary: By studying the thermal properties of binary mixtures, it was found that their thermal behavior differs significantly from that of pure ionic liquids, while the molar heat capacities closely approximate the average value of the two pure ionic liquids.
Article
Engineering, Mechanical
Qiangliang Yu, Chaoyang Zhang, Rui Dong, Yijun Shi, Yurong Wang, Yanyan Bai, Jiaying Zhang, Meirong Cai, Feng Zhou, Weimin Liu
Summary: The study demonstrates that halogen-free dicationic ionic liquids exhibit excellent friction-reducing and anti-wear properties, especially at high temperatures. Analysis of worn surfaces reveals that the effectiveness of ILs is attributed to the formation of high quality tribofilms consisting of both tribochemical reaction and ordered absorption films.
Article
Chemistry, Physical
Maria B. Martini, Jose L. Fernandez, Claudia G. Adam
Summary: This research demonstrates the relationship between the amount of free sulfuric acid and the activity of sulfonic-acid-functionalized ionic liquids as acid catalysts for transesterification reactions. The addition of sulfonic acid groups significantly enhances the catalytic activity of the ionic liquids. These sulfonic acid functionalized ionic liquids act as reservoirs for releasing free acid during the reaction, serving as the actual acid catalyst. The non-sulfonic ILs, on the other hand, show lower catalytic activities at room temperature due to their limited free acid content, which can be improved by raising the reaction temperature.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Igor Baskin, Alon Epshtein, Yair Ein-Eli
Summary: This study conducted a large-scale benchmarking analysis to explore the quantitative prediction of properties of ionic liquids using machine learning methods. The best combinations of ML methods and molecular representations were identified, with a focus on the performance of nonlinear ML methods, neural networks, and Transformers. The study demonstrated the advanced ability of Transformers in analyzing the chemical structures of ionic liquids encoded in SMILES text strings.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
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)