Article
Chemistry, Applied
Sile He, Kyung Ho Row, Weiyang Tang
Summary: Essential oils, as complex mixtures of volatile compounds, play a crucial role in improving product quality in various industries. This study proposes an in situ isolation technique using deep eutectic solvents (DESs) for the removal of impurities in essential oils. The deterpenation performance was predicted using COSMO-RS and DFT methods, and important characteristics of relevant compounds were obtained. Tetrabutylammonium chloride (TBAC) was chosen to extract hydroxy-terpenoids based on theoretical analysis and experimental results, and a re-extraction procedure yielded TBAC and terpenoids with a recovery rate of 81.8-84.4%.
Article
Chemistry, Physical
Zexian Qin, Hongye Cheng, Zhen Song, Lijun Ji, Lifang Chen, Zhiwen Qi
Summary: Lemon essential oil deterpenation was conducted using deep eutectic solvents (DESs). The performance of 77 DESs was evaluated and a DES composed of tetrabutylammonium bromide and levulinic acid was selected as a promising solvent for downstream processing of natural lemon essential oil.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Verena Huber, Johnny Hioe, Didier Touraud, Werner Kunz
Summary: The solubility of curcumin in ethanolic solutions can be significantly increased by the addition of natural deep eutectic solvents (NADES). The study found that the addition of quaternary ammonium compounds can increase solubility, while the presence of functional groups in acids has a significant influence on solubility. The combination of non-specific and directed intermolecular interactions was identified as the key driving force for the enhanced solubility of curcumin. The NADES based on levulinic acid achieved the best results.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Tiantian Jiao, Chuhan Ren, Shaojie Lin, Lianzheng Zhang, Xianzhen Xu, Yaqing Zhang, Wenrui Zhang, Peng Liang
Summary: This study explored the extraction ability of different quaternary ammonium salts (QASs) on indole, and found that tetraethylammonium chloride (TEAC) can form deep eutectic solvents with indole. Quantum calculation was used to analyze the interaction forces between indole and QASs, and the conclusions were consistent with the experimental results. The mechanism research in this article provides important reference for the selection of applicable extractant and the prediction of separation efficiency.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Environmental
Ruizhuan Wang, Hao Qin, Zhen Song, Hongye Cheng, Lifang Chen, Zhiwen Qi
Summary: This study presents a rational approach for the selection of deep eutectic solvents (DES) in the synthesis of long-chain esters. Novel halogen-free DESs based on triazole and p-toluenesulfonic acid (PTSA) or benzenesulfonic acid (BSA) were prepared and characterized. Four dual solvent-catalysts were determined for esterification reactions with different ester carbon chain lengths. A rational DES selection strategy was formulated based on thermodynamic analysis and experimental results.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Kiki Adi Kurnia, Megawati Zunita, Joao A. P. Coutinho, I. Gede Wenten, Djoko Santoso
Summary: Transport properties, such as viscosity, play a crucial role in selecting and designing processes for CO2 capture and separation using deep eutectic solvents (DES). This study aimed to develop a computational method using interaction energy descriptors to predict the viscosity of DES. The model showed a good correlation between experimental and predicted values, providing an effective tool to predict the viscosity of DES and offering insights into the molecular level interactions governing this property.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Fadhila Rabhi, Thomas Di Pietro, Fabrice Mutelet, Hocine Sifaoui
Summary: The study evaluated the performance of three hydrophobic carboxylic acid based Deep Eutectic Solvents for the extraction of 1-butanol and acetonitrile from aqueous solutions. It was found that DL-menthol based DESs are suitable for this type of extraction. NRTL and UNIQUAC models provided a good representation of the phase diagrams measured in the study, while COSMO-RS accurately predicted phase diagrams of systems containing DL-menthol based Deep Eutectic Solvents.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Mohammed Abobakr Al-Maari, Hanee F. Hizaddin, Adeeb Hayyan, Mohamed Kamel Hadj-Kali
Summary: Deep eutectic solvents (DESs) have been recognized as eco-friendly alternatives to conventional solvents. However, reliable methods for selecting task-specific DESs are limited. Using COSMO-RS, 126 DESs were screened based on their solubility capacity to estimate their potential use as plant seed oil extractants. The results showed that DESs with higher linoleic acid solubility had lower solubility for protein, and the similarity of DESs to both linoleic acid and protein was compared through sigma-profiles. DESs with high linoleic acid solubility could be used as individual solvents, while DESs with high protein solubility could be used as co-solvents with organic solvents.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Multidisciplinary
Chen Fan, Yuhang Shan, Lijiao Wen, Xueli Cao
Summary: This study designed new eutectic systems using natural deep eutectic solvent (NADES) for the extraction of artemisinin. The performance of benzoic acid/fenchyl alcohol-based NADES was comprehensively studied under different conditions. It was found that the best extraction result was achieved with HBD/HBA molar ratio of 1:4, at 50°C, and within 1.5 hours, with an extraction yield of 11.08 mg/g. The extraction mechanism was elucidated through 1H nuclear magnetic resonance (1H NMR) and scanning electron microscopy (SEM). The proposed NADES proved to be a green solvent for effective extraction of natural bioactive compounds.
SUSTAINABLE CHEMISTRY AND PHARMACY
(2023)
Review
Chemistry, Physical
Yanrong Liu, Zhengxing Dai, Zhibo Zhang, Shaojuan Zeng, Fangfang Li, Xiangping Zhang, Yi Nie, Lei Zhang, Suojiang Zhang, Xiaoyan Ji
Summary: This study comprehensively collected and summarized the solubilities of CO2 in physical- and chemical-based ILs/DESs, as well as the COSMO-RS models predicting these properties. Chemical-based ILs/DESs were found to be more effective for CO2 capture, especially those with functionalized cations and anions, and superbase DESs.
GREEN ENERGY & ENVIRONMENT
(2021)
Article
Chemistry, Applied
Chen Fan, Yang Liu, Yuhang Shan, Xueli Cao
Summary: This study utilized natural deep eutectic solvent for lutein recovery from Scenedesmus sp, showing improved yield and stability under specific conditions compared to conventional methods using organic solvents.
Article
Chemistry, Physical
Ruizhuan Wang, Hao Qin, Jingwen Wang, Hongye Cheng, Lifang Chen, Zhiwen Qi
Summary: In this study, the concept of reactive extraction using halogen-free deep eutectic solvent (DES [Im:2PTSA]) as dual solvent-catalyst was proposed to enhance the esterification process for 2-Ethylhexyl acrylate (2-EHA) production. The bifunctional effects of the DES [Im:2PTSA] were evaluated through thermodynamic analysis and experimental study, showing promising results for industrial application. The activity-based pseudo-homogeneous (PH) model considering the bifunctional roles of the DES proved to be more accurate in predicting the esterification kinetics with a small RMSD of 0.0344.
GREEN ENERGY & ENVIRONMENT
(2021)
Article
Chemistry, Physical
Chunrong Li, Xinyan Liu, Haodong Ke, Hairong Wang, Jikun Xu, Chuntao Zhang
Summary: This study investigated the solubility of clozapine (CLZ) in different aqueous choline chloride (ChCl) based deep eutectic solvents (DESs) and found that the DESs can greatly enhance the solubility of CLZ. The solubility of CLZ in aqueous DESs solutions varied with the composition of the DESs, and the NRTL model provided the best correlation. The solubility behavior of CLZ and solvent molecules was analyzed based on molecular interactions, and the dissolution process of CLZ in aqueous DES solutions was determined to be endothermic and entropy-driven.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Applied
Ke Li, Jin Hyun Nam, Seulgi Kang, Yuli Liu, Jeongmi Lee
Summary: This study explores the use of carvone mixtures, natural monoterpenoids, as solvents in extraction processes. These mixtures have low viscosity, reasonable biodegradability, and can be substitutes for polar protic and dipolar aprotic solvents. Carvone mixtures were successfully applied to extract valuable pigments from a red algae known as laver.
Article
Chemistry, Physical
Dhanashri S. Raut, Vedant A. Joshi, Sandip Khan, Debashis Kundu
Summary: This study investigates the potential of Deep Eutectic Solvent (DES) in Enhanced Oil Recovery (EOR) via interfacial tension (IFT) reduction mechanism. The effectiveness of 217 DES in the IFT reduction mechanism that ultimately assist in EOR is investigated via COnductor-like Screening MOdel for Real Solvent (COSMO-RS) theory and the sigma moment model. The IFT prediction of representative Omani heavy crude oil in 217 DES in the brine system is reported and analyzed. There are 26 DESs capable of reducing IFT by more than 50%, while another 10 DESs show a reduction capability of more than 75%. The optimum concentration of DES to maximize IFT reduction is further analyzed. (c) 2023 Elsevier B.V. All rights reserved.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
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)
