Editorial Material
Chemistry, Physical
D. Bradley G. Williams, Iurii Bodachivskyi
Summary: This comment points out misinterpreted data related to the reported synthesis of Bronsted acidic ionic liquids for the dissolution of chitosan. Through various analyses, it is demonstrated that such ionic liquids are unlikely to be produced.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Bela Urban, Gabor Szalontai, Mate Papp, Csaba Feher, Attila C. Benyei, Rita Skoda-Foldes
Summary: Numerous organic reactions catalyzed by the ionic liquid product of chlorosulfonation of 1-methylimidazole have been reported recently. Controversial assumptions on the real structure of the catalyst have emerged, but it has now been confirmed to be 1-methylimidazolium chlorosulfate. This structure was verified through X-ray crystallography and NMR spectroscopy, with experiments supporting rapid hydrolysis in the presence of water traces.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Energy & Fuels
Guojia Yu, Dongyu Jin, Fan Zhang, Qunsheng Li, Zhiyong Zhou, Zhongqi Ren
Summary: In this study, a novel green deep eutectic solvent (DES) was proposed and successfully applied in fuel desulfurization. The results showed that the DES exhibited excellent desulfurization efficiency and strong acidity, achieving superior desulfurization effect through synergistic effect. Moreover, by adjusting the viscosity of DES, the treatment efficiency was further improved and the amount of DES used was reduced.
Article
Energy & Fuels
Guojia Yu, Xiaojia Wu, Lu Wei, Zhiyong Zhou, Wei Liu, Fan Zhang, Yixin Qu, Zhongqi Ren
Summary: Ionic liquids (ILs) are efficient green solvents for thiophene sulfides removal. In this study, several acidic ILs were synthesized and [NFM][TFA] showed excellent desulfurization efficiency. Through a proposed mechanism, [NFM][TFA] reacted with H2O2 to oxidize DBT in IL phase to corresponding sulfones.
Article
Chemistry, Inorganic & Nuclear
Briana R. Schrage, Baosen Zhang, Stephen C. Petrochko, Zhiling Zhao, Ariana Frkonja-Kuczin, Aliaksei Boika, Christopher J. Ziegler
Summary: A series of highly soluble catholytes were synthesized for RFB applications, but the increasing viscosity of the solutions with longer imidazolium chain lengths limits their applicability in RFB design.
INORGANIC CHEMISTRY
(2021)
Article
Electrochemistry
Tyler Cosby, Michael J. Schnabel, David P. Durkin, Robert A. Mantz, Paul C. Trulove
Summary: Ion dynamics and charge transport in Lewis-acidic imidazolium ionic liquids were studied, revealing the emergence of mesoscale polar/non-polar aggregate dynamics with longer alkyl chain lengths. The influence of cation and anion chemical structure on the dielectric signature of mesoscale aggregate dynamics was analyzed, showing dynamic heterogeneity in ion dynamics. The close coupling of charge transport and structural rearrangement typical of aprotic ionic liquids was confirmed, with notable separation in the rates probed by different dielectric representations indicating potential for rational design of future ILs.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Chunxiao Ren, Zhiyuan Wang, Qingwei Gao, Jisheng Li, Siqi Jiang, Qizhong Huang, Ye Yang, Jiahui Zhang, Yajing Wang, Yufeng Hu, Zhichang Liu, Xin Guo
Summary: Exploring environmentally friendly, efficient, cheap and recyclable catalysts are essential for the development of green, sustainable and mild processes for the liquid-phase Beckmann rearrangement. In this study, a novel caprolactam-based Bronsted acidic ionic liquid ([CPL][2MSA]) was developed as a catalyst and mild reaction medium for the conversion of cyclohexanone oxime (CHO) to caprolactam (CPL). The [CPL][2MSA] exhibited high conversion (100%) and selectivity (95%) without any other co-catalysts or metals. The occurrence route of the liquid-phase Beckmann rearrangement for CHO in [CPL][2MSA] was revealed by in situ FT-Raman, and the dominating H-bond combination between CHO and [CPL][2MSA] was confirmed by COSMO-RS model. The [CPL][2MSA] with acidic catalytic active species is an environmentally friendly and efficient candidate for the liquid-phase Beckmann rearrangement.
Article
Chemistry, Physical
Tao Zhang, Dan Wang, Lianzheng Zhang, Dongmei Xu, Jun Gao, Yixin Ma, Yinglong Wang
Summary: Three N-alkyl-2-pyrrolidone based bronsted acidic ionic liquids were used as denitrogenation agents to remove quinoline from coal-based product model mixtures. The denitrogenation performance and the interactions between the ionic liquids and quinoline were evaluated.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Chunhui Li, Hui He, Chenxi Hou, Mingjian He, Caishan Jiao, Qingjiang Pan, Meng Zhang
Summary: The complex behavior of extractants in ionic liquids has been studied through theoretical calculations and simulations, revealing that ion pairs are favored over separated ions and the interaction with the extractant is primarily driven by electrostatic forces. The concentration of the extractant greatly influences the local structures and interactions.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biotechnology & Applied Microbiology
Xin Guo, ChunXiao Ren, Siqi Jiang, Jisheng Li, Shuai Zhang, Yichuan Wang, Weiting Ma, Ye Yang, Chenglong Ma, Zhiyong Su, Zhiyuan Wang, Yufeng Hu, Zhichang Liu
Summary: This study applies newly developed ionic liquids as adsorbents for formaldehyde storage and demonstrates their exceptional capacity. The renewability of formaldehyde is investigated, and the optimal kinetic model is determined. The results suggest that these ionic liquids are promising candidates for air depollution processes.
JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY
(2023)
Article
Chemistry, Physical
Michael H. Abraham, Filomena Martins, Ruben Elvas-Leitao, Luis Moreira
Summary: The properties of transition states in the solvolysis of tert-butyl chloride, bromide, and iodide have been obtained, showing that they are highly dipolar and exhibit strong hydrogen bond characteristics in both protic and aprotic solvents. The involvement of hydrogen bond bases (nucleophiles) and hydrogen bond acids (electrophiles) in stabilizing the transition states is crucial, with both nucleophilic and electrophilic solvents aiding in their partition between water and solvents, ultimately increasing the rate of solvolysis for all three halides.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Sweta Jha, Praveenkumar Sappidi
Summary: The results presented in this study contribute to the understanding of the complex interactions between furfural-based compounds and ILs, as well as the challenges in separating 5-HMF from ILs.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Katherine S. Lefroy, Brent S. Murray, Michael E. Ries
Summary: This study investigates the effect of oil addition on the dissolving capacity of the ionic liquid BmimAc for cellulose. The results indicate that the order of mixing constituents plays a key role in the dissolution process, with hydrophobic interactions being crucial. The findings highlight the need for further evaluation of accepted mechanisms for cellulose dissolution in ionic liquids.
Article
Agricultural Engineering
Xiaocong Liang, Junyu Wang, Hantao Liu
Summary: Quantitative recovery of acidic ionic liquids (AILs) was achieved through ultrafiltration and bipolar membrane electrodialysis (BMED), providing a sustainable biomass processing methodology using AILs.
BIORESOURCE TECHNOLOGY
(2021)
Article
Chemistry, Physical
Renato Tomas, Zdzislaw Kinart, Aleksandar Tot, Snezana Papovic, Teona Teodora Borovic, Milan Vranes
Summary: This paper investigates the influence of the side chain length of five ionic liquids on their interactions with ethylene glycol. The experimental results show that ion-dipole interactions decrease and solvophobic solvation increases with the increase of side chain length. The ionic liquids exhibit different structure-breaking and structure-making properties in ethylene glycol solutions. The ion association process is spontaneous and entropy-driven.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Haydar Mohammad-Salim, Rezan Hassan, Hassan H. Abdallah, Mohsen Oftadeh
JOURNAL OF THE MEXICAN CHEMICAL SOCIETY
(2020)
Article
Chemistry, Multidisciplinary
Mahdi Ghorbani, Michela Simone
Article
Chemistry, Inorganic & Nuclear
S. Sadeghi, H. Mohammad Shiri, A. Ehsani, M. Oftadeh
SOLID STATE SCIENCES
(2020)
Article
Pharmacology & Pharmacy
Afrooz Shiekhzadeh, Nasrin Sohrabi, Mahboube Eslami Moghadam, Mohsen Oftadeh, Adeleh Divsalar
Summary: A new water-soluble Pt(II) complex was synthesized and characterized as an anti-cancer drug. The binding of this complex with human serum albumin (HSA) was investigated to develop an anti-breast cancer drug with fewer side effects.
JOURNAL OF PHARMACEUTICAL INNOVATION
(2022)
Article
Chemistry, Physical
Mahdi Ghorbani, Paul Bernhardt, Michela Simone
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Chemistry, Multidisciplinary
Jhonatan Soto Puelles, Mahdi Ghorbani, Ruhamah Yunis, Laura L. Machuca, Herman Terryn, Maria Forsyth, Anthony E. Somers
Summary: The use of CTA-4OHcinn effectively inhibits corrosion of mild steel 1030 at 0.01 M NaCl concentration, achieving up to 97.8% inhibition efficiency. EIS analysis shows that the inhibitor increases local electric resistance on the metal surface while decreasing local capacitance, hindering charge transfer in corroding regions.
Article
Biochemistry & Molecular Biology
Afrooz Shiekhzadeh, Nasrin Sohrabi, Mahboube Eslami-Moghadam, Adeleh Divsalar, Nasrin Soltani, Mohsen Oftadeh, Fatemeh Fateminasab
Summary: This study investigates the interaction of a new platinum metal-based complex with HSA, as well as its toxicity and kinetic characteristics in vivo. The results suggest that the interaction is spontaneous, and the binding mechanism and binding site were revealed through spectroscopic and molecular docking methods.
NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS
(2021)
Article
Multidisciplinary Sciences
Ali Karimianfard, Mohsen Oftadeh, Afshan Mohajeri
Summary: The study investigated the electron transport properties of capped single-walled carbon nanotube junctions using different electrode configurations through theoretical simulations. Results showed differences in current intensity among different systems, with the armchair carbon nanotube system displaying the lowest current intensity.
IRANIAN JOURNAL OF SCIENCE AND TECHNOLOGY TRANSACTION A-SCIENCE
(2021)
Article
Biochemical Research Methods
Mohsen Oftadeh, Zahra Barfarakh, Fatemeh Ravari
Summary: The study focused on the emission properties of 4-functionalized 6,6'-dimethyl-3,3'-dihydroxy-2,2'-bipyridine dyes with different substituents, revealing the impact of substituents on excited-state intramolecular proton transfer in singlet and triplet excited states, with the n pi* state playing a significant role in ESIPT.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Multidisciplinary Sciences
Benjamin Tuck, Elizabeth Watkin, Maria Forsyth, Anthony Somers, Mahdi Ghorbani, Laura L. Machuca
Summary: Chemical biocides are effective in combating microbiologically influenced corrosion (MIC); the novel organic corrosion inhibitor compound CTA-4OHcinn shows good inhibition effects on bacterial attachment; the study demonstrates the potential of CTA-4OHcinn as an environmentally friendly and multifunctional MIC inhibitor for industrial applications.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Physical
S. Sadeghi, H. Mohammad Shiri, A. Ehsani, M. Oftadeh
Summary: The study synthesized highly pure YbMnO3 nanostructures using the electrochemical method, characterized various mechanical features, and compared them with computational data. By utilizing POAP electro-polymerization and YbMnO3 nanoparticles, a hybrid POAP/YbMnO3 film was prepared to enhance electrochemical performance. The fabricated POAP/YbMnO3 demonstrated excellent energy density, power density, and cycling stability, showing promise for practical use in energy storage and conversion systems.
SURFACES AND INTERFACES
(2021)
Article
Chemistry, Organic
Zahra Arabpour Shiraz, Nasrin Sohrabi, Mahboube Eslami Moghadam, Mohsen Oftadeh
Summary: This study investigated the interaction between a designed platinum complex and bovine serum albumin (BSA) using fluorescence emission titration, UV-Vis spectroscopy, and molecular docking methods. The results showed a spontaneous van der Waals and hydrogen bond binding mode between the platinum complex and BSA. The binding parameters and energetics were obtained, and the molecular docking confirmed the binding of the platinum complex to BSA at a specific site.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Physical
Khadijeh Tavakoli Hafshejani, Nasrin Sohrabi, Mahboube Eslami Moghadam, Mohsen Oftadeh
Summary: The interaction between a tertpentyl glycine derivative of platinum complex and ct-DNA was investigated using spectroscopic methods and computational studies. Experimental results showed that the platinum complex caused static fluorescence quenching and induced structural changes in ct-DNA. Kinetic studies revealed a second-order kinetic for the interaction. Molecular docking and molecular dynamics simulation results demonstrated that the cisplatin-glycine derivative could bind to ct-DNA through hydrophobic interactions, stabilizing the complex. Therefore, the glycine derivative of the platinum complex has potential as an anti-cancer agent.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Mahdi Ghorbani, Jhonatan Soto Puelles, Maria Forsyth, Rainier A. Catubig, Leigh Ackland, Laura Machuca, Herman Terryn, Anthony E. Somers
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Chemistry, Multidisciplinary
Z. Yazdanpanahfard, M. Oftadeh, S. Fakhraee
PHYSICAL CHEMISTRY RESEARCH
(2020)
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)