Interaction Of Ions Research Articles

Effect of the Ion, Solvent, and Thermal Interaction Coefficients on Battery Voltage.

In order to increase the adoption of batteries for sustainable transport and energy storage, improved charging and discharging capabilities of lithium-ion batteries are necessary. To achieve this, accurate data that describe the internal state of the cells are essential. Several models have been derived, and transport coefficients have been reported for use in these models. We report for the first time a complete set of transport coefficients to model the concentration and temperature polarization in a lithium-ion battery ternary electrolyte, allowing us to test common assumptions. We include effects due to gradients in chemical potentials and in temperature. We find that the voltage contributions due to salt and solvent polarization are of the same order of magnitude as the ohmic loss and must be taken into account for more accurate modeling and understanding of battery performance. We report new Soret and Seebeck coefficients and find thermal polarization to be significant in cases relevant to battery research. The analysis is suitable for electrochemical systems, in general.

Spectroscopic Study on the Complexation of trivalent Actinide and Lanthanide ions with TEDGA in Solution

AbstractNMR spectroscopy studies on the complexation of La(III), Sm(III), Lu(III), Y(III) and Am(III) with N,N,N′,N′‐tetraethyldiglycolamide (TEDGA) have been performed. Initial studies concerning the stoichiometry of the complexes prove the formation of [M(TEDGA)3]3+ in D2O and [M(TEDGA)1‐3]3+ in CD3CN. Decreasing the solvent polarity translates to an increase of the complex stability as shown by complementary TRLFS studies with Cm(III). Due to delocalization of the lone electron pair of the amide nitrogen atom, the M(III)−O interaction has been studied indirectly by collecting 13C and 15N NMR data. The observed chemical shifts prove that the interaction of the trivalent ions, An(III) and Ln(III), and TEDGA is almost identical.

Customizing the luminescent properties of compositionally disordered ceramics (Gd, Y, Yb, Tb, Ce)3Al2Ga3O12: From an ultra-fast scintillator to bright, wide-spectrum phosphor

A series of (Gd, Y, Yb, Tb, Ce)3Al2Ga3O12 compositionally disordered compounds with a garnet structure were prepared in the form of ceramics by sintering in oxygen at 1650 °C for 2 h and studied for the luminescent properties and interaction of ions entering the matrix host. The luminescence features of Ce3+ ions were found to be strongly dependent on the Yb concentration. Photoluminescence and scintillation kinetics are characterized by subnanosecond kinetics when the Yb index in the compound exceeds X = 0.3. It opens an opportunity to create an extremely fast and dense scintillation material emitting in a visible range. A further decrease in the Yb index in the compound leads to an increase in the intensity of Yb3+ infrared (IR) emission, whereas Ce3+ and Tb3+ ions contribute to the luminosity of the material by overlapping intra- and intereconfiguration luminescence bands in the spectral range of 300–700 nm. This finding opens an opportunity to create converter materials tolerant to the corpuscular radiation of isotope sources, providing a high efficiency of electric current production when coupled with a silicon photovoltaic element. The compounds were engineered at the nanoscale level, providing control over electronic excitation transfer between luminescent ions.

Observation of Electrostatically Driven Surface Adsorption in Mixed Surfactant Systems.

We employed heterodyne-detected vibrational sum-frequency generation (HD-VSFG) spectroscopy to obtain a molecular-level understanding of the interaction between the anionic surfactant sodium dodecyl ammonium sulfate (SDS) and the cationic surfactant dodecyltrimethylammonium bromide (DTAB). We observed that these surfactants show a strong cooperative effect on their adsorption to the water-air interface. Even at bulk concentrations 1000 times lower than the critical micelle concentrations of SDS and DTAB, a nearly complete surface surfactant layer is observed when both surfactants are present. This strong enhancement of the surface concentrations of DS- and DTA+ can be quantitatively explained from the favorable Coulomb interaction of the oppositely charged headgroups of DS- and DTA+ and the electrostatic interactions with their counterions. The HD-VSFG results are complemented by a modified Langmuir adsorption model in which we include the free energy associated with the electrostatic interactions of the surfactant ions and their counterions.

Modulation of excited state intramolecular proton transfer and intramolecular charge transfer pathways ofsymmetrical azines through micellar medium.

The photophysical studies of fluorescent probes in micellar medium can give a better insight about their interaction with biological membranes. This study attempts to access the photophysical properties of the dual emitting azine based probe diethylamino salicylidene azine dimer (DEASAD) in micellar media. DEASAD showed dual charge transfer emission due to the presence of open enol (480 nm) and closed enol (510 nm) forms in polar protic solvents. Upon increasing the concentration of ionic surfactants, there is a significant increase in the emission intensity of both the enol forms of DEASAD until premicellar concentration. After micellization, occurrence of a new anomalous keto form emission through excited state intramolecular proton transfer (ESIPT) was observed around 530 nm in ionic micelles and its intensity changes depend on the micellar surface charge. The emission studies revealed the position and interaction of DEASAD with the charge of micellar stern layer as confirmed through interaction of metal ion with the probe and control molecules with and without ESIPT and ICT moieties. In contrast, the new anomalous longer wavelength keto form of DEASAD emission was absent in neutral micelles like Triton X-100.

THE IMPACT OF CHAOTIC FLUX REFLECTION FIELD ON HYDROGEN EVOLUTION REACTION OF WATER ELECTROLYSIS

Water electrolysis promises the capability to produce green hydrogen in the future. The efficiency and hydrogen evolution reaction rate (HER) of water electrolysis can be improved through magnetic field assisted electrolysis. External magnetic field exposure improves hydrogen production without requiring complex catalyst synthesis technique. The purpose of this study is to introduce chaos into a magnetic field assisted electrolysis system which disturbs the water molecules stability. The chaos effect was triggered by irregular flux reflection technique. The flux reflection was generated using diamagnetic tourmaline stones which sticked all over the electrolyzer wall. Consequently, the rotational speed of DMF does not reduce the effectiveness of chaotic flux. As a result, the hydrogen bond of the water molecules is destabilized irregularly. In conjuction with that, the bonds are unable to be reformed which make the water molecules continuously in movement. The critical effect of chaotic flux is the shear force that experienced by water molecules. The paramagnetic OH- ion movement is also slowed down so that H+ ion and electrons interaction were occurred in less restrictive manner. Hence, the chaotic magnetic field able to improve HER. The chaotic flux reflection improves hydrogen production in magnetic field assisted water electrolysis through water properties and ion transfer mechanism modification.

Differential interactions of essential and toxic metal ions with biologically relevant phosphatidic acid and phosphatidylserine membranes.

Metal pollutants are a growing concern due to increased use in mining and other industrial processes. Moreover, the use of metals in daily life is becoming increasingly prevalent. Metals such as manganese (Mn), cobalt (Co), and nickel (Ni) are toxic in high amounts whereas lead (Pb) and cadmium (Cd) are acutely toxic at low µM concentrations. These metals are associated with system dysfunction in humans including cancer, neurodegenerative diseases, Alzheimer's disease, Parkinson's disease, and other cellular process'. One known but lesser studied target of these metals are lipids that are key membrane building blocks or serve signalling functions. It was shown that Mn, Co, Ni, Pb, and Cd cause rigidification of liposomes and increase the phase transition in membranes composed of both saturated or partly unsaturated phosphatidic acid (PA) and phosphatidylserine (PS). The selected metals showed differential effects that were more pronounced on saturated lipids. In addition, more rigidity was induced in the biologically relevant liquid-crystalline phase. Moreover, metal affinity, induced rigidification and liposome size increases also varied with the headgroup architecture, whereby the carboxyl group of PS appeared to play an important role. Thus, it can be inferred that Mn, Co, Ni, Cd, and Pb may have preferred binding coordination with the lipid headgroup, degree of acyl chain unsaturation, and membrane phase.

Physiological regulation of microalgae under cadmium stress and response mechanisms of time-series analysis using metabolomics

The investigation of heavy metal wastewater treatment utilizing microalgae adsorption has been extensively demonstrated. However, the response mechanism based on metabolomics to analyze the time-series changes of microalgae under Cd stress has not been described in detail. In this study, SEM/TEM demonstrated that Cd accumulated on the cell surface of microalgae and was bioconcentrated in the cytoplasm, vesicles, and chloroplasts. Carbonyl/quinone/ketone/carboxyl groups (OCO), membrane polysaccharides (OH), and phospholipids (PO) were involved in the interaction of Cd ions, and the chlorophyll content underwent a process of decreasing in the early stage (1.62 mg/g at 48 h) and recovering to the normal level in the late stage, and the contents of MDA, GSH, and SOD were all increased (29.7 nmol/g, 0.23 mg/g, and 30.01 u/106 cells) and then gradually returned to the steady state. The results of EPS content and fluorescent labeling showed that Cd induced the overexpression and synthesis of extracellular polysaccharides and proteins, which is one of the defense mechanisms participating in the reduction of cellular damage by complexed Cd. Metabolomics results indicated that the malate synthesis pathway was activated after Cd-20 h, and the microalgal cells began to shift the metabolic pathway to storage lipid or polysaccharide biosynthesis. In the Calvin cycle, the expression of D-Sedoheptulose 7-phosphate in Cd-20 h_vs_ck and Cd-72 h_vs_Cd-20 h firstly declined and then increased, and the photosynthesis system was suppressed at the beginning, and then gradually returned to normal to maintain the successful development of the dark reaction. The results of time series analysis revealed that the response of microalgae to Cd was categorized into fast response and slow response to regulate cell adsorption and growth metabolism.

Evaluation of Thermodynamic Model of Pd(II) Complex Formation with Isosaccharinic Acid

Palladium-107 is one of the selected radionuclides in the safety assessment of geological disposal of radioactive waste. Although isosaccharinic acid (ISA) forms strong complexes with many elements and enhances element solubility, the thermodynamic evaluation of the complex of Pd with ISA has not been conducted. In this study, the solubility of Pd(OH)2 at pH 8.5–12.5 in the presence of ISA was investigated under inert gas (N2) atmosphere. Furthermore, the coordination state of aqueous Pd and ISA was investigated by X-ray absorption and Fourier transform infrared spectroscopy, respectively. According to experimental results, the number of OH ligands in the mixed complex depends on pH. The thermodynamic model and conditional equilibrium constants of the Pd-ISA complex were estimated by slope analyses of solubility experiments at different pH levels and ionic strengths based on the specific ion interaction theory. Hence, the impact of complexation with ISA on Pd(II) solubility under disposal conditions could be quantified using the proposed thermodynamic models in this study.

Thermodynamics of Metal-Acetate Interactions.

Metal ions play crucial roles in protein- and ligand-mediated interactions. They not only act as catalysts to facilitate biological processes but are also important as protein structural elements. Accurately predicting metal ion interactions in computational studies has always been a challenge, and various methods have been suggested to improve these interactions. One such method is the 12-6-4 Lennard-Jones (LJ)-type nonbonded model. Using this model, it has been possible to successfully reproduce the experimental properties of metal ions in aqueous solution. The model includes induced dipole interactions typically ignored in the standard 12-6 LJ nonbonded model. In this we expand the applicability of this model to metal ion-carboxylate interactions. Using 12-6-4 parameters that reproduce the solvation free energies of the metal ions leads to an overestimation of metal ion-acetate interactions, thus, prompting us to fine-tune the model to specifically handle the latter. We also show that the standard 12-6 LJ model significantly falls short in reproducing the experimental binding free energy between acetate and 11 metal ions (Ni(II), Mg(II), Cu(II), Zn(II), Co(II), Cu(I), Fe(II), Mn(II), Cd(II), Ca(II), and Ag(I)). In this study, we describe optimized C4 parameters for the 12-6-4 LJ nonbonded model to be used with three widely employed water models (Transferable Intermolecular Potential with 3 Points (TIP3P), Simple Point Charge Extended (SPC/E), and Optimal Point Charge (OPC) water models). These parameters can accurately match the experimental binding free energy between 11 metal ions and acetate. These parameters can be applied to the study of metalloproteins and transition metal ion channels and transporters, as acetate serves as a representative of the negatively charged amino acid side chains from aspartate and glutamate.

SILAR deposited Cu2MnSnS4 thin films for sustainable energy applications

A heavy metal-free chalcopyrite (Cu2MnSnS4) thin film has been synthesized via the SILAR method by varying the adsorption and reaction time. The fabricated thin films are characterized by structural, spectral, and optical properties that are analyzed. The X-ray diffraction studies indicated the formation of Cu2MnSnS4 with grain size ranging from (16–18 nm). The Field Emission Scanning Electron Microscopic (FESEM) analysis revealed uniform film formation. Fourier Transformed Infrared Spectral (FTIR) analysis shows that sharp peaks are observed at 552 cm−1 and 1248 cm−1, indicating the presence of metal-sulfur bonds. The peak at 810 cm−1 is due to the resonance interaction of the sulfide ion. The band gap of Cu2MnSnS4 is in the range of 1.96–2.01 eV from UV–visible absorption studies.

Trends in selective hydrogenation

In spite of being commercialized for well over a century, hydrogenation is still a subject of intensive research and development. A patent landscape analysis showed high growth rates for topics related to climate change, bio-renewables, low waste and recyclability. The current paper describes trends, providing examples on the effect of structure sensitivity, on novel intermetallic active phases and on discoveries initiated by modelling. Due to increased processing costs and a negative environmental impact of undesirable by-products, the present focus favours high selectivity over activity. A relatively new class of materials showing an exponential growth in publications, these are the so-called intermetallics. These materials are defined as compounds formed by at least two metals, with – at least partly – ordered crystal structures which are different from the ones of the constituting elements. Non-metallic active phases formed by interaction of a metal ion and a (reducible) support may have a superior hydrogenation performance compared to the corresponding zero-valent metals. Aided by Density Functional Theory modelling (DFT) new, often intermetallic catalysts like Ni5Ga3 were identified which sparked a great number of follow-up studies.

Evaluating quantum entanglement generation in two-dimensional graphene systems through lithium ion interactions: A DFT-based study.

In this article, we employed concepts from Density Functional Theory to investigate the interaction energy behavior between the fragments of two-dimensional systems composed of graphene-based materials and lithium ions. Specifically, the proposed system consists of two graphene sheets separated by a controlled distance (face-to-face), with a lithium ion positioned at the center of this separation. Additionally, we examined potential electronic transitions within these systems and assessed the feasibility of quantum entanglement generation and manipulation. Our findings revealed that the interaction energies within the analyzed systems exhibited behavior akin to that described by the Lennard-Jones potential, which characterizes systems with favorable energy for their formation. The results further yielded estimates for the constants and , with values of kcal/mol and 1.63 , respectively. Specific electronic transitions were identified, suggesting the potential for quantum entanglement generation and manipulation among the two-dimensional graphene system mediated by the lithium ion interactions.

Salt-acid-surfactant synergistic effects on interfacial characteristics of water/oil systems: A molecular dynamics simulation study

Low salinity water injection with surfactants is one of the standard approaches in enhanced oil recovery (EOR). This method relies on the interaction of surfactants and ions at oil/water interfaces to reduce the interfacial tensions. However, the details of the mechanisms governing the synergistic effects of these components are still debatable. In this study, molecular dynamic (MD) simulations have been employed to investigate the challenging interactions of chemicals and saline water at a molecular scale. The model oil phase used in this study was defined as a mixture of toluene and decane. In addition, the synergistic materials are NaCl, sodium dodecyl ethoxy sulfate (AES), and decanoic acid.The results of density profiles, planar distribution maps, and PMF calculations imply that the acid molecules in the oil phase act as surfactants and form micelles. A few water molecules are also transferred to the oil phase to form water-acid micelles at high surfactant concentrations. Consequently, the number of acid components in the interfacial area is decreased; hence, the IFT reduction is alleviated. The results showed that micelle formation was decreased by adding ions to the aqueous phase. RDF profiles indicate that surfactant-acid interaction improves by adding ions to the water phase. The higher surfactant-acid interactions keep the polar hydrocarbon molecules near the interface and prevent them from moving to the hydrocarbon phase. This study also highlights the vital role of surfactant-acid interactions in the arrangements and orientations of surface-active materials. Orientation analysis indicates that salts in water and hydrophobic acids synergize to orient surfactants parallel to the interface. These facts signify that the surfactant-acid interaction is one of the main factors that critically affect the water–oil interfacial behavior.

Q-BioLiP: A Comprehensive Resource for Quaternary Structure-based Protein-ligand Interactions.

Since its establishment in 2013, BioLiP has become one of the widely used resources for protein-ligand interactions. Nevertheless, several known issues occurred with it over the past decade. For example, the protein-ligand interactions are represented in the form of single chain-based tertiary structures, which may be inappropriate as many interactions involve multiple protein chains (known as quaternary structures). We sought to address these issues, resulting in Q-BioLiP, a comprehensive resource for quaternary structure-based protein-ligand interactions. The major features of Q-BioLiP include: (1) representing protein structures in the form of quaternary structures rather than single chain-based tertiary structures; (2) pairing DNA/RNA chains properly rather than separation; (3) providing both experimental and predicted binding affinities; (4) retaining both biologically relevant and irrelevant interactions to alleviate the wrong justification of ligands' biological relevance; and (5) developing a new quaternary structure-based algorithm for the modelling of protein-ligand complex structure. With these new features, Q-BioLiP is expected to be a valuable resource for studying biomolecule interactions, including protein-small molecule interaction, protein-metal ion interaction, protein-peptide interaction, protein-protein interaction, protein-DNA/RNA interaction, and RNA-small molecule interaction. Q-BioLiP is freely available at https://yanglab.qd.sdu.edu.cn/Q-BioLiP/.

Recent progress in ion-regulated organic room-temperature phosphorescence.

Organic room-temperature phosphorescence (RTP) materials have attracted considerable attention for their extended afterglow at ambient conditions, eco-friendliness, and wide-ranging applications in bio-imaging, data storage, security inks, and emergency illumination. Significant advancements have been achieved in recent years in developing highly efficient RTP materials by manipulating the intermolecular interactions. In this perspective, we have summarized recent advances in ion-regulated organic RTP materials based on the roles and interactions of ions, including the ion-π interactions, electrostatic interactions, and coordinate interactions. Subsequently, the current challenges and prospects of utilizing ionic interactions for inducing and modulating the phosphorescent properties are presented. It is anticipated that this perspective will provide basic guidelines for fabricating novel ionic RTP materials and further extend their application potential.

The first-principles study of interfacial bonding strength and segregation behavior of alloyed elements at the η(MgZn2)/Al interface.

For precipitation-strengthened Al alloys, the interfacial segregation behavior of alloying elements plays an important role in controlling the effectiveness of precipitation strengthening. In this work, the adhesion work (Wad) and interfacial energy (γ) of the η(0001)/Al(111) interface were studied to gain an insight into the interface properties between the precipitate η and the Al matrix. Additionally, we examined the impact of the segregation behavior of alloyed elements on the bonding strength of the interface. The computed values for Wad and interfacial energies indicated that the T6S3 terminated configuration represents the interfacial structure with the highest stability across all models analyzed. Focusing on the T6S3 interface, the assessed segregated energies (Eseg) disclose that the segregation ability of elements from strong to weak exhibits the order of Ti > Sc > Zr > Y > Ta > Nb > Lu > Hf > Mo > V > W, while Cr and Mn elements are not easy to segregate at the interface. Sc, Ti, V, Cr, Mn, Zr, Nb, Mo, Hf, and Ta preferentially occupy Al atoms, whereas Y and Lu predominantly inhabit Mg atoms. Relative to the clean interface, the electron cloud enrichment at the interface after alloying element X (Zr, Sc, Ti, W, Hf, Mn, Y, Lu and V) doping is weakened, and the ion interaction among interface atoms is enhanced. After doping alloying element X (Nb, Mo, Ta, and Cr), the degree of electron cloud enrichment at the interface is obviously enhanced, and the covalent interaction among interface atoms is enhanced. This suggests that the introduction of alloyed elements through doping can augment the bond strength at the interface between the precipitated phase and matrix, thereby reinforcing the strength and toughness of 7xxx series alloys.

Oxidation Tuned Cu 1.94 S Nanostructures for Ultrafast Charge and Discharge

Morphological control is an effective approach to enhance the rate performance of nanostructured electrode materials, offering a promising solution for alleviating energy concerns. We have utilized a seed-mediated growth method to synthesize hexagonal djurleite (Cu 1.94 S) nanoplates and nanoflowers under N 2 and air, respectively. The influence of the morphology on the ion interaction has been investigated in the storage process through half-cell electrochemical energy storage. Cu 1.94 S nanoplates performed a higher specific capacity of 193 mAh g −1 at a high rate of 8 A g −1 than nanoflowers and showed excellent cycle stability over 4,000 cycles with capacity retention of 80.8%. The relationship between morphology and electrochemical performance was explored through further electrochemical characterization. It is found that the stacking of hexagonal surfaces of nanoplates increases the contact area of the electrode material and reduced resistance, leading to faster ion migration and a more complete redox process, ultimately contributing to a higher specific capacity. Our study has enhanced the understanding of structure–property relationships for electrode material, providing an insightful approach for the preparation of electrode materials suitable for ultrafast charge and discharge.

Interaction of Magnesium Ion and Acetate Anion in Bulk Water: Toward High-Level Machine Learning Potential

Interaction of Magnesium Ion and Acetate Anion in Bulk Water: Toward High-Level Machine Learning Potential

Directed assembly of fullerenols via electrostatic and coordination interactions to fabricate diverse and water-soluble metal cation-fullerene nanocluster complexes.

Metal ion-nanocluster coordination complexes can produce a variety of functional engineered nanomaterials with promising characteristics to enable widespread applications. Herein, the visualization observation of the interactions of metal ions and fullerene derivatives, particularly anionic fullerenols (Fol), were carried out in aqueous solutions. The alkali metal salts only resulted in salting out of Fol to gain re-soluble sediments, whereas multivalent metal cations (Mn+, n = 2, 3) modulated further assembly of Fol to produce insoluble hybrids. These provide crucial insights into the directed assembly of Fol that two major forces involved in actuation are electrostatic and coordination effects. Through the precise modulation of feed ratios of Fol to Mn+, a variety of water-soluble Mn+@Fol coordination complexes were facilely prepared and subsequently characterized by various measurements. Among them, X-ray photoelectron spectra validated the coordination effects through the metal cation and oxygen binding feature. Transmission electron microscopy delivered valuable information about diverse morphologies and locally-ordered microstructures at the nanoscale. This study opens a new opportunity for developing a preparation strategy to fabricate water-soluble metal cation-fullerenol coordination complexes with various merits for potential application in biomedical fields.