Solvent Properties Research Articles

Partial molar and microstructural properties of binary propane + o-toluidine system near the critical point of pure solvent based on the VLE measurements and modeling with CP-PC-SAFT and mg-SAFT equation of states

The isothermal VLE properties (PTxy relationship) of a binary supercritical (SC) C3H8 + o-toluidine mixture was measured by means of static-analytic method with fluid phase sampling at equilibrium conditions. The measurements were made at three temperatures of (393.15, 433.15, and 473.15) K and pressures up to 10.41 MPa. An experimental VLE apparatus, a high-temperature and high-pressure optical cell, has been used to measure the phase equilibrium properties (PTxy) of the binary SC C3H8 + o-toluidine mixture. The combined expanded absolute and relative uncertainties of the temperature, pressure, and the phase concentration measurements at 0.95 confidence level with a coverage factor of k = 2 is estimated at 0.15 K, 0.5 %, 4.2 % (for x) and 4.8 % (for y), respectively. The critical curve data, TC−x,PC-x, and PC− TC projections, have been derived based on the measured VLE data. The measured VLE and the derived critical curve data were used to estimate the theoretically important and physical meaning of Krichevskii parameter, ∂P∂xTCVC∞. Thermodynamic (partial molar properties, V¯2∞,H¯2∞,C¯P2∞, and distribution equilibrium constant KD), and microstructural (cluster’s size, Nexc∞) properties of infinite-dilute C3H8 + o-toluidine mixture near the critical point of pure solvent (C3H8) were calculated based on the derived Krichevskii parameter and pure solvent (SC C3H8) properties. CP-PC-SAFT and mg-SAFT equation of state (EoS), with zero interaction parameter, k12 = 0, for both models (pure prediction models, no adjustable parameters) were successfully applied to the present PTxy phase equilibria for the SC C3H8 + o-toluidine mixture. The present measured VLE data for C3H8 + o-toluidine system along with the reported pure compound properties of pure propane and o-toluidine have been used to examine the predictive capabilities of the theoretically based CP-PC-SAFT and mg-SAFT models of EoS. It was demonstrated that mg-SAFT is superior in predicting VLE of the C3H8 + o-toluidine system with k12 = 0.

Magnetic core supported ethyl acetate microdrops for organic contaminants removal from water

Organic contaminants have increasingly become a main threat to the water environment, necessitating novel methods for removing from polluted water. In this study, a kind of magnetic ethyl acetate microdrops (Fe3O4@KCC-1@EA) is fabricated for this purpose The KCC-1 shell of Fe3O4@KCC-1 nanospheres is a layer of silica with a dendritic fibrous structure. The ethyl acetate shell of the Fe3O4@KCC-1@EA microdrops provides them with the properties of an organic solvent. While the magnetic core makes them magnetically manipulable. Adding Fe3O4@KCC-1@EA microdrops to bisphenol A-polluted water allows the contaminants to be extracted into the ethyl acetate shell. These microdrops, saturated with bisphenol A, are then easily separated from the water phase with an external magnetic field, achieving a removal rate of over 98%. Besides bisphenol A, the Fe3O4@KCC-1@EA microdrops could also be employed to remove other organic contaminants. This method could provide a new pathway for water purification from organic contaminants.

Modeling solvation dynamics of transition metal redox ion through on-the-fly multi-objective Bayesian-optimized force field.

Modeling solvation dynamics and properties is crucial for developing electrolytes for electrochemical energy storage and conversion devices. This work reports an on-the-fly multi-objective Bayesian optimization (OTF-MOBO) method to parameterize force fields for modeling ionic solvation structures, thermodynamics, and transport properties using molecular dynamics simulations. By leveraging solvation-free energy and solvation radii as training data, we employ the data-driven OTF-MOBO algorithm to actively optimize the force field parameters. The modeling accuracy was evaluated in molecular dynamics simulations until the Pareto front in the parameter space was reached through minimized prediction errors in both solvation-free energy and solvation radii. Using transition metal redox ions (Fe3+/Fe2+, Cr3+/Cr2+, and Cu2+/Cu+) in aqueous solution as examples, we demonstrate that simple force fields combining the Lenard-Jones potential and Coulombic potential can achieve relative error below 2% in both solvation free energy and solvation radii. The optimized force fields can be further extrapolated to predict solvation entropy and diffusivities with relative error below 10% compared with experiments.

Solvent diffusion mechanism of gun propellant revealed through molecular dynamics simulation

Drying is an important operational unit in the preparation of nitrocellulose-based gun propellant, which affects the drying quality and drying rate of the product. The diffusion properties of solvents during the drying process determine the rate of internal solvent removal from the gun propellant, so the diffusion behaviors of ethanol and acetone in the gun propellant were investigated based on molecular dynamics simulations. Three models of single-, double- and triple-base gun propellant components were established, and the interactions between the solvent and the components of gun propellant were investigated by radial distribution function, hydrogen bonding and interaction energy calculations, and the free volumes, diffusion coefficients and the activation energies of the solvents were used to describe the solvent diffusion performances. The results showed that the interaction between ethanol and the components of the gun propellant was mainly hydrogen bonding, and the interaction between acetone and the components was mainly van der Waals forces. When the mass ratio of ethanol and acetone is 1:1, the interaction energy between ethanol and the components is greater due to the presence of strong hydrogen bonding, which resulted in a higher diffusion activation energy of ethanol. However, since the molecular volume of ethanol is higher than that of acetone, it makes the diffusion coefficient of ethanol larger. Compared with single-base gun propellant, after adding nitroglycerin and nitroguanidine, the free volume fraction decreases, the sum of the interaction energies between the solvent and the components in gun propellant increases, and the diffusion activation energy increases. Hence, this present work regarding the study of solvent diffusion mechanism of gun propellant can provide theoretically guiding suggestion to the actual drying process and manufacture of gun propellant.

Nanoheterogeneity in Protic and Aprotic Alkylimidazolium Bistriflimide Ionic Liquids

Many ionic liquids, including alkylimidazolium salts, form a nanoheterogeneous structure with polar and apolar domains in their liquid phase. Using molecular dynamics simulations, the influence of the structure of the cations of a series of aprotic ([CnC1Im][TFSI], [CnCnIm][TFSI]) and protic ([HCnIm][TFSI]) alkylimidazolium bistrilimides on the domain structure of their liquid phase was studied. The characteristic sizes of domains and the extent of domain segregation in different liquids have been compared. It has been shown that the latter, but not the former, is a key factor determining the magnitude of the Gibbs free energy of cavity formation in nanostructured ionic liquids, which in turn governs their solvation properties.

Exploitation of Pore Structure for Increased CO2 Selectivity in Type 3 Porous Liquids.

CO2 capture requires materials with high adsorption selectivity and an industrial ease of implementation. To address these needs, a new class of porous materials was recently developed that combines the fluidity of solvents with the porosity of solids. Type 3 porous liquids (PLs) composed of solvents and metal-organic frameworks (MOFs) offer a promising alternative to current liquid carbon capture methods due to the inherent tunability of the nanoporous MOFs. However, the effects of MOF structural features and solvent properties on CO2-MOF interactions within PLs are not well understood. Herein experimental and computational data of CO2 gas adsorption isotherms were used to elucidate both solvent and pore structure influences on ZIF-based PLs. The roles of the pore structure including solvent size exclusion, structural environment, and MOF porosity on PL CO2 uptake were examined. A comparison of the pore structure and pore aperture was performed using ZIF-8, ZIF-L, and amorphous-ZIF-8. Adsorption experiments here have verified our previously proposed solvent size design principle for ZIF-based PLs (1.8× ZIF pore aperture). Furthermore, the CO2 adsorption isotherms of the ZIF-based PLs indicated that judicious selection of the pore environment allows for an increase in CO2 selectivity greater than expected from the individual PL components or their combination. This nonlinear increase in the CO2 selectivity is an emergent behavior resulting from the complex mixture of components specific to the ZIF-L + 2'-hydroxyacetophenone-based PL.

Toward sustainable manufacturing of highly efficient and stable semi-transparent perovskite solar cells: The critical role of green solvent properties

Perovskite solar cells, promising a bright future in the energy market, are now being prioritized for high-throughput production to match their remarkable success at the laboratory scale. However, the use of toxic solvents proved to be one of the major constraints on scaling up production. Herein, a green solvent system consist of dimethyl sulfoxide (DMSO) and 1-dodecyl-3-methylimidazolium chloride ([C12MIM]Cl) ionic liquids (ILs) was developed to modulate the crystallization of wide-bandgap (WBG) perovskite films combined with a antisolvent-free process, i.e., nitrogen (N2) quenching method. The [C12MIM]Cl IL promoted the crystallization of WBG perovskite films with large grain sizes, reduced photo-active PbI2, modulated residual strain, prolonged carrier lifetimes as well as improved energy alignment. Consequently, the [C12MIM]Cl-modified single-junction 1.77 eV perovskite solar cells (PSCs) achieved a champion efficiency of 18.75 % with an excellent operational stability, retaining an initial PCE of 93 % after 2000 h of maximum-power-point tacking test. Meanwhile, the positive effect of the [C12MIM]Cl ILs was universal in perovskite with different bandgaps at 1.53, 1.68 and 1.72 eV, respectively. Furthermore, stacking semi-transparent [C12MIM]Cl-modified 1.77 eV WBG PSCs as top cells coupled with 1.27 eV OPV or 1.24 eV Sn-Pb PSC as bottom cells for the 4 T tandem configuration showed impressive PCE of 26.01 % and 27.44 %, respectively. This study opens a new avenue toward the sustainable fabrication of highly efficient and stable perovskite-based semitransparent and tandem solar cells.

Concentration Scales and Solvation Thermodynamics: Some Theoretical and Experimental Observations Regarding Spontaneity and the Partition Ratio.

The solvation thermodynamics (ST) formalism proposed by A. Ben-Naim is a mathematically rigorous and physically grounded theory for describing properties related to solvation. It considers the solvation process as the transfer of a molecule ("solute") from a fixed position in the ideal gas phase to a fixed position within the solution. Thus, it removes any contribution to the solvation process that is not related to the interactions between this molecule and its environment in the solution. Because ST is based on statistical thermodynamics, the natural variable is number density, which leads to the amount (or "molar") concentration scale. However, this choice of concentration scale is not unique in classical thermodynamics and the solvation properties can be different for commonly used concentration scales. We proposed and performed experiments with diethylamine in a water/hexadecane heterogeneous mixture to confront the predictions of the ST, based on the amount (or "molar") concentration scale, and the Fowler-Guggenheim formalism, based on the mole fraction scale. By means of simple acid-base titration and 1H NMR measurements, it was established that the predictions of differences in the solvation Gibbs energy and the partition ratio (or "partition coefficient") of diethylamine between water and hexadecane are consistent with the ST formalism. Additionally, with current literature data, we have shown additional experimental support for the ST. However, due to the arbitrariness of the relative amount of solvents in the partition ratio, the choice of a single concentration scale within the classical thermodynamics is still not possible.

LC–MS/MS-QTOF analysis of Anodendron parviflorum (Roxb.) leaves extract and exploring its antioxidant, antimicrobial, and cytotoxic potential

BackgroundTraditional medicine claims that Anodendron parviflorum has benefits for treating various human diseases. The present study seeks to understand better the phytochemical and LC–MS/MS-QTOF profiling of A. parviflorum's ethanolic extract and to investigate the properties of the different solvents of A. parviflorum for anti-inflammatory, antioxidant, antimicrobial, toxicity, and cytotoxic effects.ResultsThe quantitative methods exhibited higher total phenolics (327.16 ± 2.4 mg GAE/g dw), total flavonoid (109.82 ± 1.9 mg QE/g dw), and total alkaloid (14.13 ± 0.09%) content in ethanol extract. In contrast, a higher total extraction value (22.8 ± 0.6%) and total terpenoid (57.23 ± 0.06 mg LL/g dw) content was shown in the methanol extract of A. parviflorum. LC–MS/MS-QTOF analysis of its ethanolic extract revealed a notable occurrence of phenols and flavonoids. The ethanolic extract of A. parviflorum exhibited significant antioxidant activities with lower IC50 values in DPPH, phosphomolybdenum, and metal chelating and reducing power assay. The methanolic extract of A. parviflorum had the more significant anti-inflammatory property (94.55 ± 0.1%) in the bovine serum albumin assay. The extracts also demonstrated a higher inhibition zone against pathogenic bacteria. The ethanolic extract of A. parviflorum demonstrated substantial cytotoxicity against A549 cells.ConclusionConsequently, these findings validate the use of A. parviflorum in traditional medical practices due to its bioactive compounds, which may have potential therapeutic value in various biomedical applications.HighlightsA. parviflorum leaves extract showed the presence of significant levels of alkaloids, flavonoids, phenols, and terpenoids.LC–MS/MS-QTOF analysis revealed notable bioactive compounds of A. parviflorum.The different extracts showed remarkable antioxidant and antimicrobial activities.The extracts exhibited less hemolytic and higher thrombolytic activities.It demonstrated significant cytotoxicity against A549 cell lines.Graphical abstract

Influence of Solvent Relative Permittivity in Swab Spray Mass Spectrometry.

The influence of solvent properties on ion generation by swab spray ionization was investigated. The ability of a variety of solvents of different relative permittivity, surface tension, and viscosity to form a stable and reproducible electrospray was examined. It is demonstrated that in swab spray ionization, a crucial balance between solvent composition, applied potential, and the solvent flow fed to the swab head must be maintained. The solvent composition was found to significantly affect the shape of the Taylor cone and the emerging cone jet, which eventually have an impact on the resulting ion yield. The results indicate that the relative permittivity of solvents measured under standard conditions is the main factor governing jet shaping, and consequently, the ionization efficacy. Short jets, which are required for maximum ion yield, were observed for solvents with relative permittivity εr higher than 25. Solvents exhibiting lower relative permittivity required the addition of 20% to 60% methanol to limit the jet length and to avoid the ineffective dripping pulsation. The observed effects were compared to conventional electrospray ionization and paper spray ionization.

Understanding the Role of Solvent on the Growth of Zinc Oxide: Insight from Experiment and Molecular Dynamics Simulations.

The controlled synthesis of nanoparticles with tailored shapes and morphologies has garnered significant attention, driven by the ever-growing demand for advanced materials with defined properties. In nanoparticle formation, various parameters influence the final product, and among these, the solvent plays a pivotal role, as it constitutes the major component of the reaction medium. In this work, the critical role of solvents in controlling the growth of zinc oxide (ZnO) nanoparticles was investigated, with a focus on simple primary alcoholic solvents as the reaction medium. A model reaction based on the direct solvolysis of anhydrous zinc acetylacetonate was employed to probe the influence of different primary alcohols, specifically methanol, ethanol, and their mixture. A substantial difference in the preferential growth direction of the ZnO nanocrystals in methanol and ethanol was observed through XRD and was further proven through TEM. Thereby, in ethanol, a preferential growth in the [001] direction was observed, resulting in short nanorods as primary particles, while this growth was inhibited in methanol, leading to platelet- or sheet-like primary particles. To unravel the underlying mechanisms responsible for the observed solvent-dependent variations, molecular dynamics (MD) simulations were employed using an optimized interface force field to model the ZnO-alcohol interaction. These simulations provide valuable insights into the preferential adsorption of the solvent molecules onto the polar (0001) and (0001̅) and nonpolar (101̅0) ZnO surfaces, shedding light on the fundamental interactions driving the shape control phenomenon. Essentially, the experimental observations on primary particle morphology could be explained well by the adsorption behavior determined by the MD simulations. Furthermore, this report provides an extensive comparison with various similar reaction systems for ZnO synthesis, deriving correlations with the findings from the model system. These insights contribute to a deeper understanding of the intricate interplay between solvent properties and nanoparticle growth, offering a valuable toolkit for designing and optimizing the synthesis of ZnO nanoparticles with specific shapes and functionalities.

Determination of Quercetin in Iraqi Green Walnut Husk via Green Ionic Liquid-Based Digestion Extraction and Gel Filtration Procedures-Spectrophotometry and Microfluidic Paper-Based Analytical Platform Detection

في هذه الدراسة تم استخلاص ،عزل وتقدير الكيورستين الموجود في قشور الجوز العراقي باستخدام طريقة جديدة تعتمد على الاستخلاص بطريقة الهضم المبنية على استخدام السوائل الايونية و طريقة الترشيح بالجل للفصل المقترنة مع المطيافية الضوئية للتقدير ومن ثم مقارنتها مع تقنية جديدة تسمى تقنية السوائل المايكروية الورقية مستهدفة بناء طريقة اقتصادية، صديقة للبيئة وخضراء. ولقد تم اختيار 1 بيوتيل-3-مثيل ايمادزوليم كلورايد كمذيب اخضر بديل للمذيبات التقليدية بسبب خصائصة الذوبانية .ولقد اظهرت النتائج ان 100 ملغرام من القشورتحتاج الى 15 مل من المذيب و30 دقيقة من الهضم عند درجة75°C كظروف مثلى لاعطاء افضل ناتج للمستخلص بطريقة الهضم مقارنه مع طرق الاستخلاص الاخرى .تحت هذه الظروف المثلى تم عزل الكيورستين باستخدام طريقة الترشيح بالجل وتم التاكد من المركب المعزول باستخدام تقنية كروموتوغرافيا السائل عالية الاداء و اشعة فورية تحت الحمراء .تم تقدير الكيورستين المعزول من المستخلص لونيا ( طريقة كلوريد الالمنيوم) باستخدام طريقتي المطيافية الضوئية و وتقنية السوائل المايكروية الورقية معطيا الخطية لمنحنيات المعايرة لكلتا الطريقيتين بين 10-100 مليغرام / لتر مع معامل ارتباط0.9369 و 0.7917 لكلتا الطريقتين. ومن ثم تم تقدير الفعالية المضادة للاكسدة باستخجام طريقة قوة الاختزال للمركب المعزول مظهرة فعالية مضادة للاكسدة جيدة و بين تحليل التباين (ANOVA) عدم وجود فرق كبير بين تقنية المطيافية الضوئية وتقنية السوائل المايكروية الورقية. كخلاصة يمكن اعتبار المذيب الايوني BMIMCLمذيبا امنا ومناسبا لاستخلاص المركبات النباتية ذات الخواص الطبية وكذلك فان تقنية السوائل المايكروية الورقية اثبتت مقدرتها على التحليل بكفاءة مساوية الى طرق التحليل التقليدية بالاضافة الى خصائصها الخضراء.

Characterization of Langmuir Monolayers for Nanodiamonds Surface‐Modified with 12‐Hydroxystearyl Chains and the Occurrence of Structural Colors

AbstractThe surfaces of nanodiamond particles are modified using natural castor oil‐derived 12‐hydroxystearic acid, which has thixotropic solvent properties. 12‐Hydroxystearyl chain‐modified nanodiamonds (12OHSt‐ND) are spread from a dispersion medium onto ultrapure water to afford Langmuir monolayers (a single‐particle layer) of 12OHSt‐ND exhibited a two‐dimensional phase transition from an expanded phase to a condensed phase. The surface morphology of the single‐particle layer shows a dispersed form of aggregated particles, while the layered regularity of the multilayers shows high periodicity. The surface hydrophobicity of the single‐particle layer of 12OHSt‐ND is more pronounced than that of the single‐particle layer of stearic acid‐modified nanodiamonds. The origin of the surface hydrophobicity of the single‐particle layer of 12OHSt‐ND is predicted to be the vertical conformation of the modified chains achieved via hydrogen bonding between the modified chains. In addition, the stepwise multilayers of 12OHSt‐ND exhibit various structural colors depending on the number of layers.

Advances and challenges in the fractionation of edible oils and fats through supercritical fluid processing.

Petrochemical solvents are widely used for the extraction and fractionation of biomolecules from edible oils and fats at an industrial scale. However, owing to its safety concerns, toxicity, price fluctuations, and sustainability, alternative solvents and technologies have been actively explored in recent years. Technologies, such as ultrasound and microwave-assisted extraction, supercritical carbon dioxide extraction, supercritical fluid fractionation, and sub-critical water extraction, and solvents, like ionic liquids and deep eutectic solvents, are reported for extraction and fractionation of biomolecules. Among them, supercritical carbon dioxide extraction and fractionation are some of the most promising green technologies with the potential to replace petrochemical-based conventional techniques. The addition of cosolvents, such as water, ethanol, and acetone, improves the extraction of amphiphilic and polar compounds from edible oils and fats. Supercritical fluid processing has diverse applications, including concentration of solutes, selective separation of desired molecules, and separation of undesirable compounds from the feed material. Temperature, pressure, particle size, porosity, flow rate, solvent-to-feed ratio, density, viscosity, diffusivity, solubility, partition coefficient, and separation factor are the fundamental factors governing the extraction and fractionation of desired biomolecules from lipids. Supercritical fluids stand alone compared to conventional fluids, because of their tunable solvent properties. Overall, it is to be noted that supercritical fluid-based methods have lots of scope to replace conventional solvent-based methods and progress toward the creation of sustainable food-processing techniques. This review critically evaluates the parameters responsible for the extraction and fractionation of biomolecules from edible oils and fats under supercritical conditions.

Impact of Solvent Properties of Cold-Pressed and Steam-Distilled Orange Oils on GuttaFlow2 and Gutta-Percha.

Root canal retreatment often employs organic solvents like chloroform, eucalyptol, and orange oil. However, studies comparing their effectiveness yield inconsistent results. The quantity of d-limonene, a crucial component in orange oil, varies depending on the oil production method. Cold-pressed orange oil has been observed to contain the highest d-limonene levels. This study investigates the comparative solvent effects of cold-pressed and steam-hydrodistilled orange oils on gutta-percha and GuttaFlow2, typically used components in root canal fillings. Thirty-two discs (10 mm in diameter and 2 mm in thickness) were prepared using GuttaFlow and gutta-percha cones. The samples were weighed and then randomly divided into four groups (n=8) based on the type of solvent used. Each group was immersed in its respective solvent for 10 minutes. After exposure to the solvent, the samples were reweighed to determine the amount of material removed. The weight loss in the group treated with cold-pressed orange oil on gutta-percha was significantly higher than in other groups (GuttaFlow2 + cold-pressed orange oil, gutta-percha + steam hydrodistilled orange oil, GuttaFlow2 + steam hydrodistilled orange oil) (p<0.001, p<0.001, and p<0.001). According to the study findings, cold-pressed orange oil demonstrated a higher solvent effect on both GuttaFlow2 and traditional gutta-percha compared to steam-hydrodistilled orange oil. This indicates the significant impact of the production method of orange oil on its efficacy as a solvent in root canal therapy retreatment.

Size dependent dielectric properties in BaTiO3 nanopowders for application of MLCC

With the development of technology, electronic devices are constantly improving in performance, leading to an increase in the number of components. Consequently, there is a need to downsize passive components such as multi-layer ceramic capacitors (MLCCs). As a result, the size of the dielectric material used in MLCCs, namely BaTiO3, must also be reduced. However, previous studies have primarily investigated the dielectric properties of BaTiO3 nanopowders using the slurry method, of which approach has limitations as it combines the dielectric properties of both nanopowders and solvent. In this study, we employed scanning dielectric microscopy (SDM) to individually measure the dielectric constants of single BaTiO3 nanopowders. We demonstrate dielectric constant dependent on the size of nanopowder. Furthermore, the variation in dielectric constant can be attributed to the surface cubic layer of BaTiO3 nanopowders. Our findings revealed a peak dielectric constant of 60 occurring at an approximate nanopowder size of 55 nm, a phenomenon explicable through a three-phase structural model. This exploration into the nanoscale characteristics of BaTiO3 holds promise for advancing the development of next-generation MLCCs.

Preparation and properties of solvent induced biodegradable thermosetting poly (siloxane urethane)

AbstractIt is difficult to recycle classic thermosetting plastics. Although some of them can be reprocessed, the mechanical properties decline linearly after processing. In addition, most thermosetting plastics are not environmentally friendly and difficult to degrade, resulting in a lot of pollution and limiting their practical application potential. In this paper, the prepolymer is synthesized by using castor oil (CO), hydroxyl terminated polydimethylsiloxane (PDMS‐OH), and toluene diisocyanate (TDI). Using 4,4'‐diaminodiphenyl disulfide (ODD) as a chain extender with dynamic disulfide bond and aniline (An) as a blocking agent, polysiloxane‐aminoester (SiCPUO) with recyclable function under DMF induction was prepared. The effect of the amount of rigid chain extender (ODD) containing disulfide bond on the properties of SiCPUO was studied, its heat resistance will first increase and then decrease with the increase of ODD content, especially the mechanical properties are more obvious, this trend has never been reported before; the mechanical properties and recyclability of SiCPUO are tested, and the comprehensive performance of SiCPUO2 is the best, the tensile strength is 0.84 MPa and the elongation at break was 65.81%; the solubility test of different solvents showed that it has recyclability, recovery rate is 95%;the material has self‐healing function, the repair efficiency is up to 95%.

Degree-based topological indices, quantum computational, molecular docking and biological evaluations of o-nitroacetanilide

In this current work, the solute–solvent, electron behavior, wave function, and biological properties of o-nitroacetanilide were computed using a B3LYP/6–311++G(d,p) set. The spectroscopic characterization of ONA has been observed using UV–Vis correlated with the TD-SCF method in the IEFPCM model, which interpreted gas and polar, non-polar solvents. The energy gap values are explored through gas, DMSO and benzene, which describes less stability, more reactivity and best biological activity of the ONA. The stable optimized structure was estimated with topological (ELF, LOL, and RDG) properties determined using wave function to predict electron density and non-covalent interaction of the bio-molecular ONA chemical structure. The MEP surface plot was used to predict the reactivity sites of nucleophilic attack and electrophilic attack in gas and various solvents. The drug-likeness of the title compounds have been determines their potential for bioavailability through Lipinski Rule of five. The degree-based topological indices are used to describe physiochemical parameters to predict biocomponents. Finally, the biological uses of ONA were discovered through antimicrobial analysis. Molecular docking examines the protein–ligand interaction and stability of the title molecules targeted by the anti-cancer activity receptors 4CG9 and 4CGA, which exhibit −5.63 and −5.25 kcal/mol of ONA, respectively. The theoretical evaluation may enable chemists and pharmaceutical professionals to forecast the medication qualities without need for experimental testing and time-consuming towards future perspective.

Fluorinated Amide-Based Electrolytes Induce a Sustained Low-Charging Voltage Plateau under Conditions Verifying the Feasibility of Achieving 500 Wh kg-1 Class Li-O2 Batteries.

Although lithium-oxygen batteries (LOBs) hold the promise of high gravimetric energy density, this potential is hindered by high charging voltages. To ensure that the charging voltage remains low, it is crucial to generate discharge products that can be easily decomposed during the successive charging process. In this study, we discovered that the use of amide-based electrolyte solvents containing a fluorinated moiety can notably establish a sustained voltage plateau at low-charging voltages at around 3.5 V. This occurs under conditions that can verify the feasibility of achieving a benchmark energy density value of 500 Wh kg-1. Notably, the achievement of the low-voltage plateau was accomplished solely by relying on the intrinsic properties of the electrolyte solvent. Indeed, synchrotron X-ray diffraction measurements have shown that the use of fluorine-containing amide-based electrolyte solvents results in the formation of highly decomposable discharge products, such as amorphous and Li-deficient lithium peroxides.

Rheology, stability, and physicochemical properties of NaOH-tannic acid solvent for β-chitin dissolution

The applicability of chitin in food systems is limited by its poor solubility in ordinary solvents. This study explores a novel solvent system composed of sodium hydroxide and tannic acid (NaOH/TA) in combination with a repeated freeze-thaw process for dissolving chitin. The highest chitin solubility in 8% NaOH/0.3% TA and 10% NaOH/0.3% TA was 2.1% and 2.3% (w/v), respectively. The lower NaOH and excessive tannic acid content may lead to reduction of chitin solubility. We also observed a unique rheological property of the chitin/NaOH/TA system. A higher concentration of TA reduced the chitin solution's shear viscosity, storage modulus, loss modulus, and gelling temperature. Its shear viscosity decreases with increasing shear rate, showing a shear thinning behavior. When the chitin/NaOH/TA solution system was stored at 30oC, the crystalline degree of chitin decreased, and the diffraction peak shifted, suggesting the formation of different intermolecular forces. The TA contents show no significant effect on the crystallinity of chitin. With increased storage time, the molecular weight of chitin decreased, and the degree of deacetylation (DD) increased. These results underscore the potential applications of the chitin/NaOH/TA system in the food industry.