Article
Chemistry, Multidisciplinary
Andrew J. Peloquin, Jena M. McCollum, Colin D. McMillen, William T. Pennington
Summary: This article discusses a new deep eutectic solvent based on halogen bonding, which is different from the majority of DESs that rely on ionic components. The newly developed deep eutectic solvent remains in liquid form, with a eutectic melting temperature at different 1,3-dithiane mole fractions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Applied
Gyanendra Sharma, Kenji Takahashi, Kosuke Kuroda
Summary: This study introduces zwitterion-based deep eutectic solvents (DES) to expand the options for cellulose dissolution, successfully preparing two of the 22 liquid DES combinations that effectively dissolve cellulose.
CARBOHYDRATE POLYMERS
(2021)
Article
Chemistry, Physical
Qinghua Wang, Yun Wang, Xiaoxue Sun, Li Wei, Ligang Wei, Shangru Zhai, Zuoyi Xiao, Qingda An, Jingai Hao
Summary: Ammonia is a key chemical raw material and potential carrier for renewable energies. Deep eutectic solvents (DES) are being actively investigated for gas absorption due to their design flexibility and environmental friendliness. Ternary DESs with multiple active sites have been shown to achieve high NH3 absorption capacities through hydrogen bonding mechanisms.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Engineering, Chemical
Qi Luo, Jingai Hao, Ligang Wei, Shangru Zhai, Zuoyi Xiao, Qingda An
Summary: NH3 is essential for nitrogen fertilizer and considered a promising energy carrier, but minimizing health and environmental risks from NH3 emission is crucial. Various materials, including deep eutectic solvents (DESs), have been explored for NH3 absorption. A ternary DES composed of protic ethanolamine hydrochloride, weakly acidic resorcinol, and neutral glycerol shows high NH3 absorption capacity, good reversibility, and potential industrial application.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Physical
Mehdi Shakourian-Fard, Hamid Reza Ghenaatian, Vali Alizadeh, Ganesh Kamath, Behzad Khalili
Summary: The study on amino acid extraction using deep eutectic solvents revealed strong hydrogen bonding interactions, mainly influenced by the charges present. AAs with positive and negative charges showed a greater tendency to interact with the deep eutectic solvent, indicating increased strength in electrostatic interactions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Engineering, Chemical
Yunchang Fan, Chunyan Zhu, Sheli Zhang, Lei Zhang, Qiang Wang, Feng Wang
Summary: In this study, deep eutectic solvents (DESs) based on fragrances were synthesized and their extraction ability for sinomenine was evaluated. The results showed that the hydrogen-bonding interaction between sinomenine and DESs was the main driving force for extraction, and the hydrophobicity of the DESs did not significantly affect the extraction ability. DESs could be recycled and sinomenine could be quantitatively recovered via backextraction, resulting in high-purity sinomenine. These findings suggest that DESs are highly-effective solvents for the isolation of sinomenine and have great potential for extracting other bio-active compounds.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2023)
Article
Polymer Science
Kuang-Jie Xu, Bao-Qing Zhang, Xin Qiao, Chen-Yang Liu
Summary: According to the Kamlet-Abraham-Taft polarity parameters, a quantitative hydrogen bonding analysis (QHB) was proposed to predict the solubility of polymers in ionic liquids (ILs). The solubilities of polymer/deep eutectic solvent (DES) pairs were tested to confirm the applicability of QHB analysis. It was found that the solubility of cellulose in DESs, which should be H-bond basic, did not show the same effectiveness as H-bond basic ILs, indicating possible reasons for this discrepancy.
CHINESE JOURNAL OF POLYMER SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Raphael Robidas, Claude Y. Y. Legault
Summary: Halogen bond donors have made significant contributions to catalysis in recent years, and their development is highly active. Particularly, numerous iodine-based halogen bond donors have been developed and used for promoting various reactions through coordinating carbonyl groups, which are a common activation mode in catalysis. Computational data now suggests the possibility of an alternative activation mode, through direct pi-complexation, for unsaturated carbonyl substrates. Additionally, solvent polarity is found to have a significant impact on the preferred mode of activation, implying the potential for a mechanistic switch through solvent variation. These findings could have a profound impact on the development of the next generation of halogen bond donor catalysts.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Engineering, Chemical
Yunchang Fan, Hui Luo, Chunyan Zhu, Wenjin Li, Di Wu, Hongwei Wu
Summary: The hydrophobic natural alcohols based deep eutectic solvents (NADESs) synthesized in this work showed high extraction ability for quinine, with NADESs of lower viscosity and stronger hydrogen bond accepting ability exhibiting stronger extraction ability. Quinine acted as a hydrogen bond acceptor in the hydrogen bonding with NADESs, and the extraction efficiency of NADESs for quinine was higher than other solvents such as ionic liquids, trichloromethane, and ethyl acetate. The NADES phase could be reused for extraction, and quinine could be recovered from NADES phase via back extraction with 1.0% acetic acid aqueous solution, showing potential as promising solvents for extraction of bioactive compounds.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Engineering, Environmental
Qi Luo, Qinghua Wang, Xiaoxue Sun, Han Wu, Jingai Hao, Ligang Wei, Shangru Zhai, Zuoyi Xiao, Qingda An
Summary: This study reports an efficient and reversible deep eutectic solvent (DES) for ammonia capture, showing significantly higher absorption capacity than previously reported functional ionic liquids and DESs. The high absorption capacity is attributed to intermolecular hydrogen bonding interaction between ammonia molecules and specific functional groups in the DES.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Qingsong Chen, Lingxiao Chaihu, Xiaopeng Yao, Xiwang Cao, Wentao Bi, Jun Lin, David Da Yong Chen
Summary: The study systematically investigated the extraction of soy protein using deep eutectic solvent, exploring the effects of key factors and optimizing the conditions for protein recovery. The research also examined how the deep eutectic solvent influenced the structure and physicochemical properties of soy protein. Results indicated that hydrogen bonding interaction and hydrophobic interaction in the solvent played crucial roles in protein extraction, and the solvent could lead to protein denaturation, impacting future applications.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2021)
Article
Chemistry, Applied
Binbin Nian, Yi Hu
Summary: In this study, three constituent-NADESs (3c-NADESs) were successfully developed by adding metal chloride hydrates into NADESs. The addition of metal chloride hydrates significantly enhanced the solubility of starch, and the mechanism was investigated through density functional calculation (DFT) and molecular dynamic (MD) study.
CARBOHYDRATE POLYMERS
(2022)
Article
Chemistry, Physical
Alberto Gutierrez, Mert Atilhan, Santiago Aparicio
Summary: This study investigated the nanoscopic properties of highly diluted water solutions in a choline chloride + lactic acid deep eutectic solvent, using molecular dynamics simulations to characterize the confinement mechanism of water in deep eutectic solvents. The results showed that water can be confined in liquid cages within deep eutectic solvents, maintaining its individuality with minimal impact on the solvent properties, which could potentially be utilized for technological applications.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Pengfei Liu, Christian Marcus Pedersen, Jiaojiao Zhang, Rui Liu, Zhenzhou Zhang, Xianglin Hou, Yingxiong Wang
Summary: Ternary deep eutectic solvents composed of choline chloride, glycerol, and L-arginine were synthesized for the conversion of D-glucosamine into deoxyfructosazine. The interactions between the components were studied through spectroscopic analysis, and the influences of reaction temperature and L-arginine content on the yield of the product were investigated. The active site for catalysis was identified, and a reaction intermediate was detected in the self-condensation reaction using in situ H-1 NMR technique.
GREEN ENERGY & ENVIRONMENT
(2021)
Article
Chemistry, Physical
Jie Zhu, Hui Shao, Lin Feng, Yingzhou Lu, Hong Meng, Chunxi Li
Summary: The absorption behavior and stability of three ChCl-based deep eutectic solvents in removing HCl gas were studied, with ChCl-Gly showing higher viability for adsorption of HCl-bearing gas.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Shu-Yuan Yu, Ping Ren, Hui-Min Zheng, Cheng-Gen Zhang
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
(2018)
Article
Chemistry, Multidisciplinary
Cheng-Gen Zhang, Shu-Yuan Yu, Qingli Zhang
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
(2014)
Article
Physics, Atomic, Molecular & Chemical
Shu-Yuan Yu, Cheng-Gen Zhang
JOURNAL OF MOLECULAR SPECTROSCOPY
(2014)
Article
Chemistry, Organic
Cheng-Gen Zhang, Liaoyun Zhang, Huayi Li, Shu-Yuan Yu, Zhi-Xiang Wang
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2013)
Article
Polymer Science
Cheng-Gen Zhang, Shu-Yuan Yu, Liaoyun Zhang, Huayi Li, Zhi-Xiang Wang
JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY
(2015)
Article
Engineering, Environmental
Li Fu, Xiaohong Hu, Shuyuan Yu, Yarui Guo, He Liu, Wenjing Zhang, Yanyan Lou, Dan Li, Qiqi Yu
WATER SCIENCE AND TECHNOLOGY
(2019)
Article
Chemistry, Physical
Shu-Yuan Yu, Xiaoxia Peng, Fuping Wang, Jian Cao, Fei Wang, Cheng-Gen Zhang
Summary: Density functional theory (DFT) was used to study the regioselectivity of the copolymerization of propylene and bis-styrenic molecules. The research revealed that the 1,2-insertion mode is the optimal insertion mode. This study is important for the development of functionalization strategies for polypropylene polymers.
Article
Polymer Science
Chenggen Zhang, Shuyuan Yu, Fei Wang, Fuping Wang, Jian Cao, Huimin Zheng, Xiaoyu Chen, Aijin Ren
Summary: Density functional theory was used to investigate the mechanism of Pd-catalyzed copolymerization of cyclopropenone with ethylene. The results showed that introducing ethylene and cyclopropenone to Pd catalyst produces the alpha,beta-unsaturated ketone unit (UnitA) with a low reaction barrier. The decomposition of cyclopropenone in the presence of Pd catalyst generates carbon monoxide (CO) and exhibits a lower reaction barrier than direct decomposition. CO can be incorporated into the Pd catalyst to generate an isolated ketone unit (UnitB), and the total energy barrier for UnitB generation is slightly lower than that for UnitA generation.
Article
Chemistry, Physical
Shu-Yuan Yu, Ming-Bao Huang
Article
Chemistry, Physical
SY Yu, MB Huang, WZ Li
JOURNAL OF PHYSICAL CHEMISTRY A
(2006)
Article
Chemistry, Physical
Rajalaxmi Sahoo, C. Reshma, D. S. Shankar Rao, C. V. Yelamaggad, S. Krishna Prasad
Summary: This study investigates the influence of the flexible spacer parity of a guest photoactive liquid crystalline dimer on the photonic bandgap features of the cholesteric and twist grain boundary smectic C phases of the host molecule. The results show that the parity of the photoactive dimer affects the width of the photonic bandgap and the blue-shift of the cholesteric phase. Additionally, the parity of the dimer also affects the layer spacing and two-dimensional periodicity of the liquid crystalline phases.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Sara Rozas, Alberto Gutierrez, Mert Atilhan, Alfredo Bol, Santiago Aparicio
Summary: This study presents a multiscale theoretical investigation on the use of bifunctional hydrophobic Deep Eutectic Solvent for carbon capture using tetrapropylammonium chloride, acetic acid, and ethanolamine. The characterization includes nanoscale analysis of CO2 absorption mechanisms and changes in liquid phase properties during gas capture.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Tabouli Eric Da-yang, Alhadji Malloum, Jean Jules Fifen, Mama Nsangou, Jeanet Conradie
Summary: In this study, the potential energy of different glycine tautomers and their interaction with Cu2+ cations was investigated. The results showed that the solvation medium and the presence of Cu2+ cations influenced the stability of glycine tautomers.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Xiaoliang Gou, Nan Ye, Qingqing Han, Junjie Cui, Long Yi Jin
Summary: In this study, amphiphilic rod-coil molecules with rigid DSA parts and flexible oligoether chains were designed and their assembly capacities were investigated. The morphology of the molecular aggregates was influenced by the pH of the solution and UV light, and the aggregates showed adsorption capacity for nitroaromatic compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Shuang Liu, Liyan Shan, Cong Qi, Wenhui Zhang, Guannan Li, Bei Wang, Wei Wei
Summary: Optimizing the design of styrene-butadiene-styrene copolymer (SBS) is crucial for producing cost-effective SBS modifiers and improving road quality. This study examined the influence of SBS content and molecular structure on viscosity and compatibility. The results showed that the viscosity contribution of SBS is determined by its molecular structure and phase morphology.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Artem A. Petrov, Ekaterina A. Titova, Aydar A. Akhmadiyarov, Ilnaz T. Rakipov, Boris N. Solomonov
Summary: This work focuses on the thermochemistry of solvation of azeotropes. The enthalpies of dissolution of azeotropes in different mediums were determined, and the impact of the structure of the azeotropes on their properties in solution was discussed. A correlation between enthalpies of solvation and molar refraction was used to determine the vaporization enthalpies of azeotropes for the first time. The results were found to be consistent with literature data, obtained using direct and calculated methods. These findings contribute to the analysis of the structure-property relationships of azeotropes.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
L. V. Kamaeva, E. N. Tsiok, N. M. Chtchelkatchev
Summary: Understanding the correlations between liquids and solids allows us to predict the thermodynamic parameter range favorable for the formation of intriguing solid phases by studying liquids. In this study, we experimentally and theoretically investigated an Al-Cu-Co system within different composition ranges, and identified high-temperature solid phases. Our findings demonstrated the correlation between the boundaries of different solid phases and undercooling and viscosity in the concentration area.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
R. Aneesh Kumar, S. Jamelah Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Renjith Thomas, Renjith Raveendran Pillai, T. L. Leena
Summary: In this study, the interactions between doped and pristine coronenes and adenine nucleobases were investigated using Density Functional Theory. The optimal configurations, adsorption energies, charge transfer, and electrical properties of each complex were calculated. It was found that doped coronene had stronger adsorption strength and charge transfer compared to pristine coronene. The stability of the complexes was attributed to non-covalent interactions in the interactive region. The change in electrical conductivity of coronenes after adsorption suggested their sensitivity towards DNA bases. The predicted energy gap and prolonged recovery time for adenine-coronene configurations indicated the potential application of pristine/doped coronene in DNA detection.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Gang Zhou, Yongwei Liu, Biao Sun, Zengxin Liu, Cuicui Xu, Rulin Liu, Qi Zhang, Yongmei Wang
Summary: The CFD-DEM method was used to simulate the dust deposition pattern in the bronchus of anchor digging drivers, revealing the highest dust concentration in the vortex region of the working face. The study also found a positive correlation between dust particle diameter and bronchial deposition rate, and a negative correlation with alveolar deposition rate.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Yan Zhang, Yafei Luo, Lingkai Tang, Mingyan E, Jianping Hu
Summary: This study investigates the effects of different transition metal decorations on B12N12 nanocages on the adsorption properties of nitrosourea drugs using computational methods. The results reveal the presence of weak non-covalent interactions between metals and nanocages, and the interaction between drugs and nanocages plays a significant role in drug adsorption. Compared to free drugs, the adsorption of drugs on nanocages can facilitate electron transfer, reduce energy gaps and chemical hardness, indicating activity at the target site.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
C. I. Alcolado, J. Poblete, L. Garcia-Rio, E. Jimenez, F. J. Poblete
Summary: In this study, the selective oxidation of aromatic aldehydes was investigated using Ru(VI) as a catalyst and hexacyanoferrate (III) as a cooxidant in an alkaline medium. The reaction mechanism involves complex reaction orders for the oxidant and the aromatic aldehyde, while the reaction order for Ru(VI) is one. The proposed mechanism includes two catalytic cycles and the formation and decomposition of complexes. Quantitative structure-activity relationship analysis showed that deactivating groups in the para-position enhance the process.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Inez A. Barbieri, Marcos L. S. Oliveira, Franciele S. Bruckmann, Theodoro R. Salles, Leonardo Zancanaro, Luis F. O. Silva, Guilherme L. Dotto, Eder C. Lima, Mu. Naushad, Cristiano R. Bohn Rhoden
Summary: This study evaluated the adsorption of zolpidem on magnetic graphene oxide and synthesized magnetic graphene oxide adsorbents for zolpidem removal. The best magnetic nanoadsorbent was found to have a removal percentage of 87.07% at specific pH and temperature conditions. The results suggest that the removal of zolpidem is related to the surface chemistry of the adsorbent rather than the surface area of graphene oxide. The adsorbent showed excellent adsorption efficiency and magnetic behavior, making it a promising material for removing zolpidem from aqueous solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Hongyan Huang, Chunquan Li, Siyuan Huang, Yuling Shang
Summary: This study examines the sensitivity of the thermal conductivity of water-based alumina nanofluids to changes in concentration, sphericity, and temperature. The results show that volume fraction and temperature have a significant impact on the thermal conductivity, while sphericity also needs to be considered. A support vector machine regression model was created to analyze the sensitivity of the thermal conductivity to different parameters. The findings indicate that temperature, sphericity, and volume fraction are the most sensitive variables.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Correction
Chemistry, Physical
V. M. Pergamenshchik, T. Bryk, A. Trokhymchuk
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Valentyn Rudenko, Anatolii Tolochko, Svitlana Bugaychuk, Dmytro Zhulai, Gertruda Klimusheva, Galina Yaremchuk, Tatyana Mirnaya, Yuriy Garbovskiy
Summary: This paper reports on the synthesis, structural characterization, spectral and nonlinear-optical properties of glass nanocomposites made of glass forming ionic liquid crystals and nanoparticles. The study reveals that by exciting the nanocomposites within their absorption band, a control over effective optical nonlinearities can be achieved, allowing the modification of the magnitude and sign of the effective nonlinear absorption coefficient. The proposed strategy using metal-alkanoates based glass-forming ionic liquid crystals and nanoparticles shows great potential for the development of nanophotonics and plasmonics technologies.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
