Journal of Molecular Liquids最新文献

The synthesis and characterization of a novel surfactant derived from AOT, 1-methylimidazolium 1,4-bis-2-ethylhexylsulfosuccinate (imim-AOT), were conducted, revealing its unique ionic liquid properties. Imim-AOT forms reverse micelles (RMs) in biocompatible solvents methyl laurate (ML) and isopropyl myristate (IPM) without the need for a cosurfactant, and its performance was compared with that of the traditional surfactant Na-AOT.

Dynamic light scattering studies demonstrated the ability of imim-AOT to solubilize water, forming non-interacting spherical systems. Fourier-transform infrared (FT-IR) spectroscopy and proton nuclear magnetic resonance (¹H NMR) spectroscopy revealed that replacing Na⁺ with imim⁺ alters the micellar interface properties. Imim-AOT systems showed weaker water-AOT interactions compared to Na-AOT RMs, attributed to the strong imim⁺-water interactions through the NH group of the imidazolium cation. Importantly, no significant differences were observed between micellar systems in IPM and ML, indicating that surfactant conformation dictates interfacial properties rather than the external solvent type. These findings highlight the potential of imim-AOT in nanoreactor applications and underscore its suitability for environmentally benign micellar systems with potential applications in nanomedicine.

In summary, our research provides interesting insights into the behavior of protic ionic liquid-surfactant in forming reverse micelles, offering a compelling comparison with traditional surfactants. Our findings demonstrate that the protic ionic liquid-surfactant not only efficiently forms reverse micelles but also exhibits good performance in terms of stability and solubilization capabilities.

Study has demonstrated that Paeonia lactiflora contains a significant number of polyphenolic compounds; however, there is little research literature focus on phenolic acids in Paeonia lactiflora. In this study, an ultrasound-assisted extraction method based on ternary DESs was developed for the extraction of biologically active polyphenols in Paeonia lactiflora. The results indicated that the ternary solvent composed of choline chloride, DL-lactic acid, and 1,2-propanediol in a molar ratio of 1:4:2 achieved a superior extraction of polyphenols than that of conventional solvents and other ternary solvents. Subsequently, the response surface method was used to optimize the selected parameters of solid–liquid ratio, extraction time, and temperature for the extraction of phenolic by the DES, and the optimal extraction conditions were as follows: a solid–liquid ratio of 1:13.8 g/mL, an extraction time of 47.5 min, and an extraction temperature of 34.5 °C, with a total polyphenol yield of 79.77 mg/g, which is 1.09 times that of the traditional solvent. Furthermore, the extract of Paeonia lactiflora obtained through the DES method exhibited promising in vitro antioxidant activity and reducing ability. Studies have shown that DES is an efficient and environmentally friendly extraction solvent for extracting polyphenols from natural products, providing a new direction for the development and industrial production of Paeonia lactiflora.

The systemic delivery of Etodolac (ETO) often triggers side effects e.g., myocardial problems, bleeding, etc. thus impeding its clinical usage. Also, ETO exhibits unfavourable physicochemical properties, compelling the need for chronic dosing which could aggravate the condition. The transdermal route not only avoids the systemic toxicity but also enables site-specific action. Yet, the efficacy of this route is constrained due to skin barriers. In the present work, a choline geranate ionic liquid based transdermal gel (CAGE Ionogel) was prepared to improve permeation of ETO. The solubility of ETO increased by ∼19,600-fold in CAGE IL than water. TEM revealed the colloidal shape of ETO-CAGE IL. Moreover, ETO-CAGE Ionogel displayed sustained release for up to 48 h. The ex vivo permeation study revealed a higher flux (∼1.3-fold) than ETO gel. Cytotoxicity assay showed reduced IC₅₀ (∼2.17) relative to ETO in RAW 264.7 cells. In vivo studies in CIA-induced model revealed a decrease in clinical signs of RA. X-ray imaging displayed reduced bone erosion and swelling. The toxicity study showcased no changes in biomarker level suggesting the safety of formulation. Skin compatibility study showed low TEWL implying suitability for topical delivery. The findings affirm the efficacy of transdermal ETO therapy in alleviating RA manifestations.

The conventional preformed particle gels (PPG) have problems of irreversibly shear-breakage after shearing actions during the application for conformance control in low-permeability fractured reservoirs. Herein, a novel host–guest recognition strengthened supramolecular PPG (S-PPG) was synthesized with synergistically non-covalent and covalent crosslinking structures, using host (allyl β-CD) and guest (cetyldimethylallyl ammonium chloride) monomers. Firstly, the chemical structures and micro-morphologies of S-PPG were systematically characterized by FTIR, Cryo-SEM, EDS and AFM methods. Then, the dispersion and thermal stability, swelling properties and rheological properties, including viscoelasticity, creep-recovery and shear self-healing abilities, of S-PPG were investigated, respectively. Finally, the low-permeability cores with fractures were used to identify the injectivity and plugging properties of S-PPG and conventional PPG. The results showed that the S-PPG exhibited strong crosslinking network, high dispersion and thermal stability. In addition, the S-PPG also displayed better swelling, viscoelasticity, creep-recovery and shear self-healing ability after equilibrated swelling process compared to those of conventional PPG. Finally, the S-PPG exhibited considerable compatibility with low-permeability cores with fracture width of 0.05 mm, and produced higher plugging rate (93.53 %) than conventional PPG (86.35 %). Therefore, the newly formulated supramolecular preformed particle gel (S-PPG) containing host–guest recognition can provide a new approach for solving the problems of irreversibly shear-breakage and improving the conformance control performance of PPG in low-permeability fractured reservoirs.

Deep eutectic solvents (DES) have received substantial applications and development in the field of green chemistry during the last decade. Using computational density functional theory (DFT), DESs composed of Choline Chloride (ChCl), as the hydrogen bond acceptor (HBA), and six carboxylic acids (CA) including Glycolic acid (Gly), Glutaric acid (Glu), Oxalic acid (Oxa), Lactic acid (La), Itaconic acid (Ita), and Levulinic acid (Lev), as the hydrogen bond donner (HBD), were investigated. Geometry optimization and vibrational frequency assignment were performed by applying three DFT functionals, i.e., B3LYP-D3(BJ), M06-2X, and ωB97XD in combination with Pople’s 6-311+g(d,p) basis set. Then, using of the QTAIM, NBO, and the NCI analyses, different sorts of interactions have been evaluated to indicate the most stable structure between ChCl and various CAs, and the hydrogen bonding in the studied DESs. The results confirm that the Cl ion in choline chloride created a strong hydrogen-bond with HBDs, and the mixed ionic-covalent interaction is the main interaction in construction of the DESs of ChCl with the studied carboxylic acids.

The study delves into the synthesis of diazenyl-propargyl appended imine functionalized moiety (4) emphasizing its structural dynamic, Fe(III) sensitivity, and anticancer potential. The synthesized compound was characterized via NMR (¹H,¹³C), TGA, mass spectrometry, and single-crystal X-ray crystallography. The color transition of the compound from yellow to red demonstrates naked-eye sensing for Fe (III), validated by UV–visible spectroscopy. The limit of detection (LOD) and Association Constant (K_a) were calculated from the linear calibration curve and the B–H plot come out to be 28.71 nM and 2.17 × 10⁵ M⁻¹, respectively. As per Job’s plot Fe(III) binds to probe (4) in 1:1 stoichiometry. The interaction of probe (4) with Fe(III) has been examined through VSM (vibrating spectrum magnetism) study, FT-IR, ¹H NMR and mass spectrometry. The pharmacokinetic properties of the synthesized compound were assessed, emphasizing absorption, distribution, metabolism, excretion and toxicity. The cytotoxicity assay using SAF-1 cell line indicated that the compound is nontoxic. Also compound (4) showed positive response on cervical cancer cells line and this anti-cancer potential has been further explored through molecular docking analysis.

The self-corrosion of the aluminum anode reduces largely the performance of Al-air batteries. Herein, we report on the effect of Artemisia capillaris leaf extract (ACLE) as a benign corrosion inhibitor on the performance of Al-air batteries in 4 M NaOH electrolyte. The hydrogen evolution tests, electrochemical measurements, and surface analysis show that ACLE can markedly reduce the corrosion current density of the Al electrode in 4 M NaOH, which is due to the adsorption of the active components in ACLE inhibitor on the Al electrode surface. The presence of ACLE in 4 M NaOH greatly reduces the self-corrosion of the Al anode, and thus improves the utilization rate of the Al electrode. Fourier transform infrared (FT-IR) spectroscopy and X-ray photoelectron spectroscopy (XPS) are employed to determine the chemical composition of the adsorption layers on the surface of the Al electrode. When the concentration of ACLE in 4 M NaOH is 5 g/L, the Al-air battery has a high practical capacity density of 3545 Wh kg⁻¹, and the fuel efficiency also increases to a high value of 44 % from 14 % without ACLE. This work presents a novel approach to enhance the performance of Al-air batteries through the utilization of natural product extracts as corrosion inhibitors.

Understanding the complex microscopic mechanisms of heterogeneous ice nucleation is crucial across diverse fields from cloud science to microbiology. In this work, we examined the ability of solid surfaces to promote ice nucleation as a function of the structural order of interfacial water, including the first and second hydration layers. Comprehensive all-atom molecular dynamics simulations using the TIP4P/ice water model were conducted on a water film atop a modeled surface inspired by the (0 0 0 1) surface of AgI crystal, with varying surface charges. These simulations revealed non-monotonic nucleation rates. The first hydration layer formed a hexagonal hydrogen-bond network resembling ice structures, exhibiting low mobility essential for inducing ice nucleation. Notably, the second hydration layer, acting as a key-point bridge, displayed varying degrees of orientational preference facilitated by inter-layer hydrogen bonds. The calculation of fluctuation parameters indicated that the greater structural order of the second layer significantly enhances the surface’s ice-forming capabilities. Unlike previous studies that focused primarily on the role of the first layer of interfacial water, our findings demonstrate that the second layer provides a more accurate indicator of ice nucleation capabilities.

Phosphodiesterase 10A (PDE10A) inhibitors stand out as key players in the quest for effective treatments against neurological disorders. Among them, Papaverine has gained attention for its ability to activate striatal output, hinting at potential antipsychotic properties. A thorough computational analysis of 28 alkoxy quinazoline derivatives derived from Papaverine led to the discovery of Dimethoxynaphthalenyl methoxyphenyl quinazolinyl amine (QPhN), addressing its exceptional docking score (-27.71) and binding energy (−44 kJ/mol). The main contributors of this binding were Gln716 and Phe719. Absorption, Distribution, Metabolism, Excretion (ADME) and Toxicity analysis predicted its drug likeness, bioavailability and highest CNS scoring (0.0409). Notably, its synthesis involved two-step process, first cyclic addition of dimethoxy quinazolinyl chloride and dioxaborolanyl phenol took place along with alkylation with bromomethyl naphthalene. To better understand the ADME profile of QPhN, its interaction with serum albumin (SA) was analyzed with the help of Photo physical studies. Fluorescence emission of SA was quenched to reveal the subtle shifts (distinct red shift of around 20 nm) in the protein’s microenvironment. Through static quenching analysis, a binding constant value in the range (K = 10⁴ M⁻¹) underscored the prevalence of non-covalent interactions between QPhN and SA with involvement of one binding site. Additionally, the interaction between QPhN and SA was enthalpically and entropically compelled to sub domain IIA with ΔH (−72.2 kJ/mol), ΔS (−210.37 J mol⁻¹ K⁻¹) and ΔG (−9.62 kJ/mol) values. The binding represents weak perturbation (1–3 %) of α-helix content of SA with increasing concentration of QPhN. The study highlighted the importance of QPhN as a promising marker for PDE10A.

We investigated the influence of chalcopyrite (CuFeS₂) nanoplatelets on the ordering of uniform and twist-bend nematic phases of achiral bend-shaped dimers, employing polarized optical microscopy, optical and electro-optical measurements. Specifically, aliphatic amine surface-functionalized hydrophobic chalcopyrite nanoplatelets were synthesized and characterized by XRD, TEM, and IR-vis-UV spectroscopy. Nanocomposites of the liquid crystal compound 1”,9”-bis(4-cyanobiphenyl-4'-yl)nonane (CB9CB) with the nanoplatelets were prepared. The study encompasses an assessment of the thermodynamic stability of the nanocomposites, constructing the corresponding phase diagram as a function of temperature and nanoplatelet mass fraction. Large phase temperature shifts were observed for minute mass fractions of NPs. Birefringence measurements were performed to investigate the orientational order parameter and the conical tilt angle's dependence on the mass fraction of the nanoplatelets and the temperature. Additionally, we measured a Fréedericksz-like reorientation transition voltage threshold and switching times as functions of the mass fraction and temperature. A huge increase of the voltage threshold was measured in the twist-bend nematic phase. The dependence of the viscoelastic coefficient ζ on NPls' mass fraction was investigated. The splay elastic constant of the helicoidal structure was estimated, using a coarse grain approximation, to be two orders of magnitude higher than in the uniform nematic phase. Finally, in the twist-bend nematic phase, the impact of temperature and nanoplatelets mass fraction on the hysteresis loop of the reorientation transition was investigated.