Article
Engineering, Chemical
Yanjing He, Yandong Guo, Fang Yan, Tianhao Yu, Lei Liu, Xiaochun Zhang, Tao Zheng
Summary: In this study, the interaction between ionic liquids (ILs) and graphene oxide (GO) was investigated using density functional theory. It was found that the adsorption of ILs on GO reduced the HOMO-LUMO energy gap, weakened hydrogen bonding interactions, and charge transfer played a key role in the adsorption process. Additionally, the forces at play depended on whether the ILs were on the hydroxyl side of GO or not, with van der Waals interactions being prominent.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Chemistry, Physical
Alejandro Rivera-Pousa, Jose M. Otero-Mato, Carlos Damian Rodriguez-Fernandez, Kazem Zhour, Hadrian Montes-Campos, Trinidad Mendez-Morales, Luis M. Varela
Summary: This study investigates the adsorption behavior of ionic liquids mixed with metal ions on monolayer graphene using first-principles calculations. The analysis reveals that calcium and magnesium transfer the highest and lowest amount of charge, respectively, and the energy shift of the Dirac cone increases with the degree of charge transfer. The study also observes a stronger interaction of magnesium with the ionic liquid compared to other metal atoms.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Polymer Science
David Domingo Huguet, Aitor Gual, Ricard Garcia-Valls, Adrianna Nogalska
Summary: This study demonstrates the potential of improving CO2 capture capabilities by supporting ionic liquids (ILs) on a polymeric matrix. The internal morphology and surface characteristics of the membrane were found to influence the ILs sorption capacity and CO2 solubility.
Article
Engineering, Environmental
Muhammad Ishaq Khan, Muhammad Mubashir, Dzulkarnain Zaini, Mater H. Mahnashi, Bandar A. Alyami, Ali O. Alqarni, Pau Loke Show
Summary: This research work developed a comprehensive tool for assessing the cumulative ecotoxicological impact of ionic liquids (ILs) on aquatic life. The study evaluated the impact of different ILs on various aquatic species and determined the acceptable concentrations and risk values. Results indicated that certain imidazolium ILs had lower risk values and were more suitable for selected aquatic species.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Kecheng Jie, Yujuan Zhou, Hugh P. Ryan, Sheng Dai, Jonathan R. Nitschke
Summary: This article discusses the concept of porous liquids and their potential applications in the chemical industry, focusing on early reports of successful construction of porous liquids based on existing porous scaffolds. It pays particular attention to design strategies and structure-property relationships.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Jocasta Avila, Chiara Corsini, Cintia M. Correa, Martin Rosenthal, Agilio Padua, Margarida Costa Gomes
Summary: This Perspective highlights the pathways to prepare porous ionic liquids using easily accessible materials for reduced environmental impact. The study demonstrates that suspensions of porous solids are stable in eutectic mixtures, which indicates their potential in preparing porous ionic liquids. Porous ionic liquids maintain the wide electrochemical window observed in their precursor pure ionic liquids, making them suitable for green electrochemical reactions, especially those involving gases with enhanced solubility in the porous suspensions. Furthermore, their capacity as gas-rich media suggests potential sustainable biomedical and pharmaceutical applications, provided that non-toxic, biocompatible ionic liquids and porous solids are utilized.
Article
Chemistry, Physical
Lili Wan, Dachang Chen, Wu Zeng, Jie Li, Song Xiao
Summary: This study focuses on the impact of single surface vacancies on the adsorption and sensing properties of Janus HfSeTe monolayer. It is found that the vacancies significantly enhance the chemical interactions between the monolayer and adsorbed gases, making Janus HfSeTe a potential candidate for hazardous gas scavenging and sensing.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Tayeb Zaoui, Mansour Debdab, Boumediene Haddad, El Habib Belarbi, Yassine Chaker, Mustapha Rahmouni, Serge Bresson, Vincent Baeten
Summary: In this study, a new hydroxyl-functionalized ionic liquid was synthesized and characterized through spectroscopic analysis, vibrational spectroscopy, and thermal property investigations.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Leonhard Winter, Radha G. Bhuin, Florian Maier, Hans-Peter Steinrueck
Summary: This study explores the interaction of molecules at the gas/ionic liquid surface and investigates the dynamics of this process through measuring the trapping probabilities of gases on IL surfaces. The results show that desorption energy increases with longer alkyl chain length and smaller anion size, while the adsorption energy is dependent on the properties of the adsorbing molecules.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Energy & Fuels
Jiawen Li, Chao Wang, Haoyu Wu, Jiaxuan Zhang, Ming Zhang, Qian Zhu, Yiqun Fan, Hui Liu, Wenshuai Zhu
Summary: Using alkaline ternary deep eutectic solvents (DESs) as absorbents, an effective and reversible strategy for capturing and recycling SO2 was proposed, showing great potential for environmental protection and high-value utilization.
Article
Chemistry, Physical
Ding Jiang, Yuting He, Jinrui Zhang, Jie Yin, Jing Ding, Shuang Wang, Hongping Li
Summary: Conjugate acid-base bi-functional PILs (CAB-PILs) with carboxylate and carboxyl branches were synthesized and used as catalysts for the cycloaddition reaction of glycidol with CO2. The catalyst exhibited excellent characteristics, containing both Lewis base and Bronsted acid sites, for converting CO2 to cyclic carbonate under mild conditions. It showed good reusability and remained excellent activity after five reaction cycles. The CCIm ionic monomer played a role in CO2 absorption and had a synergistic effect with the CEImCl in the CAB-PILs to promote cycloaddition reaction.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Salhah H. Alrefaee
Summary: Through DFT computational study, it was found that imidazolium and pyridinium based ionic liquids exhibit good anticorrosive potential, with corrosion inhibition performance depending on the nature of alkyl groups and halide ions. Among the studied ionic liquids, certain compounds were found to show the best corrosion inhibition performance in both imidazolium and pyridinium based categories.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Ahmed Salama
Summary: The synthesis and characterization of a novel cellulose derivative as a sustainable adsorbent for cationic and anionic dyes are described. The cellulose derivative demonstrated efficient adsorption for methylene blue and methyl orange removal.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Nanoscience & Nanotechnology
Yingang Gui, Yuhang Lin, Chang Ji, Pingan Luo, Xianping Chen
Summary: In this study, the adsorption properties of three hazardous industrial gases (NH3, NO, and NO2) on metal (Co, Ni, Cu, Pd, and Pt)-modified MoS2 nanosheets were analyzed. The results showed that Ni-, Pd-, and Pt-modified MoS2 nanosheets exhibited excellent adsorption performance for these gases, while Cu- and Co-modified MoS2 nanosheets had poor adsorption performance for NH3.
ACS APPLIED NANO MATERIALS
(2022)
Article
Chemistry, Physical
Xiaoqian Li, Dechao Wang, Zhongjie He, Fangfang Su, Jing Zhang, Yudeng Wang, Yangyang Xin, Hongni Wang, Dongdong Yao, Mingtao Li, Yaping Zheng
Summary: This study demonstrates a generalizable strategy to construct stimuli-responsive porous ionic liquids by self-assembling responsive ionic liquid crystals and metal-organic frameworks. The resulting porous ionic liquids exhibit rapid reversible transition behaviors and increased adsorption capacity for CO2 and C2H4. The stimuli-responsiveness of the porous ionic liquids can be demonstrated through changes in their phase, porosity, gas adsorption, and separation.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Chemistry, Physical
Vishakha Kaushik, Hardik L. Kagdada, Dheeraj K. Singh, Sachin Pathak
Summary: The study explores hybrid SERS substrates prepared by coating silver nanoparticles on graphene layers, utilizing both chemical and electromagnetic enhancement mechanisms for remarkable SERS intensities. The experiment and theory demonstrate substantial enhancement in electronic and vibrational properties of graphene fragments through interactions with small silver clusters, leading to enhanced G-band intensity. This research contributes to the understanding of mechanisms and the development of high-performance SERS substrates for sensing applications.
APPLIED SURFACE SCIENCE
(2022)
Article
Environmental Sciences
Pulkit Kumar, Deepak K. Pandey, Ajit Kumar Parwani, Dheeraj K. Singh
Summary: This paper investigates the efficacy of post-combustion carbon capture (PCC) process for diesel engines, showing that different blends of absorbents can achieve CO2 absorption efficiencies of 97%, 96%, and 94%, respectively. The study aims to develop a reliable system to efficiently minimize CO2 emissions from diesel engines to the safest level.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Chemistry, Applied
Divya Jadav, Deepak K. Pandey, Tushar Patil, Dheeraj K. Singh, Swapnil Dharaskar, Rajib Bandyopadhyay, Nao Tsunoji, Rajesh Kumar, Mahuya Bandyopadhyay
Summary: This study successfully designed mesoporous silica and prepared a novel catalyst for the synthesis of beta-amino alcohols using two different ionic liquids. The strong interaction between the ionic liquids and mesoporous silica resulted in the creation of a robust heterogeneous catalyst.
JOURNAL OF POROUS MATERIALS
(2022)
Article
Chemistry, Physical
Deepak K. Pandey, Hardik L. Kagdada, Arnulf Materny, Dheeraj K. Singh
Summary: The detection and removal of methyl mercury (MeHg) is crucial for environmental protection and human health. Hybrid systems of ionic liquid (IL) and nanoclusters have potential for adsorbing and sensing MeHg. Density functional theory (DFT) calculations reveal that IL/(ZnO)4 shows the strongest interaction with MeHg, and increasing the alkyl chain length enhances MeHg adsorption.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Amit K. Bhojani, Hardik L. Kagdada, Rajeev Ahuja, Dheeraj K. Singh
Summary: This study systematically investigates the fundamental properties of a new generation of 2D carbon-based monochalcogenides, revealing the stability and high thermoelectric transport properties of puckered and buckled structures. Additionally, these materials show exceptional solar energy conversion efficiency.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Hardik L. Kagdada, Shovit Bhattacharya, Arnulf Materny, Dheeraj K. Singh
Summary: In this study, the electronic, optical, and thermoelectric properties of 2D halide-based hybrid perovskites (MTEA)2PbI4 and (MTEA)2(MA)Pb2I7 were investigated using density functional theory calculations. It was found that the sulfur-sulfur interaction between MTEA spacers significantly affects the absorption spectrum. The results showed that the (MTEA)-based 2D perovskites have high electron carrier mobility and thermoelectric power factor, making them promising candidates for solar and thermal energy harvesting applications.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
Deepak K. Pandey, Divya Jadav, Nao Tsunoji, Dheeraj K. Singh, Swapnil Dharaskar, Mahuya Bandyopadhyay
Summary: Supported ionic liquid catalysts were developed by immobilizing 1-ethyl-3-methylimidazolium tetrafluoroborate (C(2)mim BF4) and 1-hexyl-3-methylimidazolium chloride (Hmim Cl) on layered silicate material. Characterization techniques confirmed strong interactions between the ILs and the layered silicate. A detailed structural analysis was conducted using ATR-IR spectroscopy and quantum chemical calculations. The synthesized catalysts showed similar activity despite the different cationic and anionic parts of the ILs.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Spectroscopy
Boumediene Haddad, Deepak K. Pandey, Dheeraj K. Singh, Annalisa Paolone, Mokhtar Drai, Didier Villemin, Serge Bresson
Summary: In this study, four branched methylated and protonated ionic liquids were synthesized and investigated using NMR, IR, and Raman spectroscopy. The vibrational spectra were found to be largely unaffected by methylation but showed significant frequency changes with varying anions. Quantum chemical calculations were performed to determine the electronic structure, energetic stability, and vibrational properties, and the results were analyzed using the quantum theory of atoms in molecules. The calculations showed that the most energetically stable configuration for all ionic pairs was with the anions located close to the C-2 position of the imidazolium cation.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Materials Science, Multidisciplinary
Deepak K. Pandey, Nirav Joshi, Dheeraj K. Singh
Summary: The impact of water and metal-oxide nanoparticles (MONPs) on the electronic structure and optical properties of 1-ethyl-3-methylimidazolium methylsulfate (C2mim MS) ionic liquid (IL) is reported for the first time. Offswitching of cation-anion interaction and emergence of a new peak at 2970 cm-1 indicate changes in the interaction strength and conformation of the ethyl chain upon dilution. The dispersion of a very low volume fraction of MONPs significantly enhances the optical absorption properties and viscosity of the neat IL. DFT calculations suggest the formation of a protective layer of IL around NPs due to simultaneous cationic and anionic interaction with the MONPs.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Hardik L. Kagdada, Arnulf Materny, Dheeraj K. Singh
Summary: This study addresses the toxicity issues in 2D perovskites by replacing Pb with Sn. The replacement leads to a reduced electronic band gap and increased electrical conductivity. Lead-free 2D perovskites show excellent thermoelectric power factors and high solar energy conversion efficiency.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Rituparna Das, Deepak K. Pandey, Swetapuspa Soumyashree, P. Madhusudhan, Vinitha Nimma, Pranav Bhardwaj, Muhammed K. M. Shameem, Dheeraj K. Singh, Rajesh K. Kushawaha
Summary: The strong-field ionization and subsequent two-body dissociation of CH3Cl have been studied experimentally and theoretically. The intensity and pulse duration were found to influence the formation of different products, and the mechanism behind the processes was explained.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Hardik L. Kagdada, Sanjeev K. Gupta, Satyaprakash Sahoo, Dheeraj K. Singh
Summary: The orientation of the organic cation in halide-based hybrid perovskites has a significant impact on their structure and properties. Density functional theory calculations reveal that the rotation of the cation leads to structural distortion and modifies the electronic bandgap, charge density, and optical absorption. The presence of hydrogen bonds between the cation and the perovskite framework enhances the charge carrier mobility and thermoelectric transport properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Muzammil Kuddushi, Deepak K. Pandey, Dheeraj K. Singh, Jitendra Mata, Naved Malek
Summary: The researchers developed a stimuli-responsive drug delivery system utilizing an active pharmaceutical ingredient-based ionic liquid hydrogel, which exhibits self-healing and injectable properties for controlled and sustained release of hydrophobic chemo drugs at the tumor site. The hybrid ionic hydrogel, loaded with doxorubicin, demonstrates a synergistic anticancer effect against MCF-07 cells, highlighting its potential as a promising candidate for local cancer therapeutics.
MATERIALS ADVANCES
(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)
