Ionization State Research Articles

Influence of pH on the Stability of Pharmaceutical Compounds in Japan

Purpose: The aim of the study was to assess the influence of pH on the stability of pharmaceutical compounds in Japan. Methodology: This study adopted a desk methodology. A desk study research design is commonly known as secondary data collection. This is basically collecting data from existing resources preferably because of its low cost advantage as compared to a field research. Our current study looked into already published studies and reports as the data was easily accessed through online journals and libraries. Findings: The study showed that the ionization state of a drug molecule can change with pH, leading to different degradation pathways. Acidic or basic conditions can catalyze hydrolysis, oxidation, and other chemical reactions, causing the drug to lose potency or form harmful by-products. For instance, ester and amide bonds in pharmaceuticals are prone to hydrolysis at extreme pH levels, while oxidative degradation is more prevalent at neutral or slightly basic pH. The stability of certain antibiotics, vitamins, and biologics is particularly pH-sensitive, necessitating careful formulation to maintain optimal pH levels. Buffer systems are often employed to stabilize the pH within a range that minimizes degradation. Additionally, the pH of the solution can influence the solubility and bioavailability of the drug, impacting its therapeutic efficacy. Thus, understanding and controlling the pH environment is crucial in pharmaceutical formulation to ensure drug stability, efficacy, and safety throughout its shelf life. Implications to Theory, Practice and Policy: Buffer theory, Arrhenius theory of acid-base reactions and Bronsted Lowry theory may be used to anchor future studies on assessing the influence of pH on the stability of pharmaceutical compounds in Japan. Practically, it is imperative for pharmaceutical companies to implement rigorous pH control in the formulation and storage of drugs. On a policy level, regulatory agencies should establish stringent guidelines for the pH stability of pharmaceutical compounds.

Hydrothermal Synthesis of a Valence State Constant High-Entropy Perovskite Sr(TiZrHfVNb)O3 with Improved Photoresponsiveness.

A vanadium ion valence state constant high-entropy perovskite system was synthesized using the hydrothermal method with a trivalent vanadium ion as the vanadium source. The B-site of the perovskite crystal lattice was loaded with five atoms in equal proportions. We tried to synthesize the Sr(TiZrHfVNb)O3 high-entropy system using different methods. However, the valence state of the vanadium ion could only be kept constant using the hydrothermal process in the valence balanced high-entropy composition system. There was significant vanadium element segregation and second phase in the Sr(TiZrHfVNb)O3 system prepared using the solid-state reaction process. Also, obvious vanadium ion valence state ascending from V3+ to V5+ appeared in this high-entropy system with an increase in calcination temperature. Inconspicuous vanadium element segregation appeared at 900 °C, the significant segregation phenomenon and second phase appeared at 1200 °C, and the particle size increased with the temperature. This meant that the high-entropy value could not only stabilize the crystal phase, but also stabilize the ionic valence state. Moreover, the constant trivalent vanadium ion valence state could provide coordinated performance with a wide optical response range and a low band gap for the high-entropy system. This suggests that the system might grow a potential ceramic material for optical applications.

Ion confinement and separation using asymmetric electrodynamic fields in structures for lossless ion manipulations.

TW-SLIM ion mobility separations have demonstrated exceptional resolution by leveraging long paths with minimal loss. All previously reported experiments have used electrode surfaces which are mirrored to generate symmetrically opposing electric fields for ion confinement. However, work with other planar ion optics indicates this may be unnecessary. This study explores conditions under which separations may be obtained using a SLIM with asymmetric electric fields. The asymmetric field configuration was defined by applying a uniform DC potential to all electrodes of the top PCB of a standard TW-SLIM board pair, with no electrode placement modifications. This configuration was simulated in SIMION to assess transmission through the SLIM. A benchtop TW-SLIM instrument outfitted with a Faraday plate detector was modified likewise, so the top PCB had a uniform DC potential applied to all electrodes, while the bottom board was operated normally. Simulations show full ion transmission for four different m/z ion populations over a range of DC biases applied to the "pusher" board. Likewise, the modified benchtop instrument is capable of transmitting, separating, and cycling ions with minimal losses. The effect of pusher strength on separation quality is explored, and comparisons between the standard and modified SLIM are made with respect to resolving the +2 and +3 charge states of neurotensin ions. A functional IMS instrument using asymmetric confining fields demonstrates additional field modifications may be a means to achieve additional functionality with limited interruption of the analysis. A TW-SLIM PCB specifically designed as a pusher board would benefit from minimized manufacturing cost, simplifying assembly, reducing drive electronics, and improved field consistency.

From d8 to d1: Iron(0) and Iron(I) Complexes Complete the Series of Eight Fe Oxidation States within the TIMMNMes Ligand Framework.

Reduction of the ferrous precursor [(TIMMNMes)Fe(Cl)]+ (1) (TIMMNMes = tris-[(3-mesitylimidazol-2-ylidene)methyl]amine) to the low-valent iron(0) complex [(TIMMNMes)Fe(CO)3] (2) is presented, where the tris(N-heterocyclic carbene) (NHC) ligand framework remains intact, yet the coordination mode changed from 3-fold to 2-fold coordination of the carbene arms. Further, the corresponding iron(I) complexes [(TIMMNMes)Fe(L)]+ (L = free site, η1-N2, CO, py) (3) are synthesized and fully characterized. Complexes 1-3 demonstrate the notable steric and electronic flexibility of the TIMMNMes ligand framework by variation of the Fe-N anchor and Fe-carbene distances and the variable size of the axial cavity occupation. This is further underpinned by the oxidation of 3-N2 in a reaction with benzophenone to yield the corresponding, charge-separated iron(II) radical complex [(TIMMNMes)Fe(OCPh2)]+ (4). We found rather surprising similarities in the reactivity behavior when going to low- or high-valent oxidation states of the central iron ion. This is demonstrated by the closely related reactivity of 3-N2, where H atom abstraction with TEMPO triggers the formation of the metallacycle [(TIMMNMes*)Fe(py)]+ (5), and the reactivity of the highly unstable Fe(VII) nitride complex [(TIMMNMes)Fe(N)(F)]3+ to give the metallacyclic Fe(V) imido complex [(TIMMNMesN)Fe(NMes)(MeCN)]3+ (6) upon warming. Thus, the employed tris(carbene) chelate is not only capable of stabilizing the superoxidized Fe(VI) and Fe(VII) nitrides but equally supports the iron center in its low oxidation states 0 and +1. Isolation and characterization of these zero- and monovalent iron complexes demonstrate the extraordinary capability of the tris(carbene) chelate TIMMN to support iron in eight different oxidation states within the very same ligand platform.

Recycling of UO22+ expanded by metal-organic framework bearing pyrazinoquinoxaline tetracarboxylic acid: pH fluorescence sensing and photocatalytic activity

With the wide application of nuclear energy, the recycling of uranium resources and environmental protection have become the focus of scientific research and industrial attention. Uranyl ions have better electronic configurations and optical properties, but poor energy utilization and recycling as ionic states. Drawing on the structural features of Metal-Organic Frameworks (MOFs), the combination of UO22+ nodes with photoactive ligands should be able to effectively regulate the energy level matching between metal nodes and conjugated ligands, improve the electronic configuration and energy band structure, and thus produce better photoresponsive functional properties. In the present work, an example of a novel two-dimensional layered U-MOF was constructed by self-assembly, which utilizes pyrazinoquinoxaline tetracarboxylic acid. Due to the stable coordination structure, matched energy levels and synergistic photoresponsive behavior of UO22+ with pyrazinoquinoxaline ligands, U-MOF enables fluorescence sensing response in aqueous solution at pH=2–5, 9.5–12 and fluorescence quenching detection of a wide range of substrates. Theoretical calculations reveal that the interaction of the hydrogen ion with pyrazinozinoquinoxaline moiety extends the degree of conjugation of the moiety. Meanwhile, the interaction of hydroxide ions with pyrazinozinoquinoxaline groups elevates the highest occupied molecular orbital (HOMO) energy level, which significantly affects the photoelectric properties of U-MOF. In addition, U-MOF can be used as a photocatalyst to realize the conversion of benzylamine to N-benzylbenzylideneimine by oxidation under mild conditions. The effective electron transfer between uranyl ions and ligands ensured the photogenerated electron-hole separation efficiency and enhanced the energy utilization. Therefore, the related results of U-MOFs illustrate the practicality of introducing UO22+ nodes into MOFs to construct novel photoresponsive materials, which provides a new way for the efficient recycling and utilization of uranium resources.

Evaluation of the impact of mucin on supersaturation and permeation of BCS class 2 basic drugs

This study evaluated the impact of mucin on supersaturation and permeation of BCS Class 2 basic drugs in a pH-shift, 2-stage model using three model compounds, dipyridamole, ricobendazole, and Compound A. The three compounds showed various degrees of supersaturation (DoS) in Stage 2 and modest to no increases in flux with the presence of mucin in the dissolution media. Mucin's impact on DoS and flux, if any, appeared to be compound specific and possibly related to its pKa and ionization state. Overall, the increases in supersaturation and permeation due to mucin ranged from modest to minimal for the three model compounds under the conditions tested. The pH-shift model using MacroFLUX was able to monitor gastric and intestinal dissolution and simultaneously assess the effect of intestinal mucin on supersaturation and flux.

Unearthing the Real-Time Excited State Dynamics from Antenna to Rare Earth Ions Using Ultrafast Transient Absorption.

The conventional energy transfer pathway in organic lanthanide complexes is purported to be from the excited singlet state of the chromophore to the triplet state and subsequently directly to the emitting state of the trivalent lanthanide ion. In this work, we found that the energy transfer occurs from the triplet state to the nearest energy level, instead of directly to the emitting state of the lanthanide ion. The triplet decay rate for different lanthanide ions follows an energy gap law from the triplet level to the receiving level of the lanthanide ion. Three different categories of complexes were synthesized and inspected using different techniques, demonstrating the universality of our findings. This work renews the insights to conventional findings, highlighting the importance of the energy gap between the triplet state and the nearest lanthanide energy level in optimization of light harvesting. The rationale of ligand design of chromophores should be reconsidered, leading to various applications of lanthanide complexes with enhanced quantum yield and brightness.

High-entropy amorphous FeCoCrNi thin films with excellent electrocatalytic oxygen evolution reaction performance

High-entropy amorphous FeCoCrNi thin-film catalysts with different Cr contents were prepared on the surface of copper substrate via electrodeposition. Their electrocatalytic performance for oxygen evolution reaction (OER) in alkaline solution was investigated. The catalyst with the optimal performance was obtained when the concentration of Cr3+ in the electrodeposition solution was 200 g/L. It achieved a current density of 10 mA⸱cm−2 with a low overpotential of merely 295 mV and demonstrated a Tafel slope of 69.52 mV⸱dec−1, indicating favorable reaction kinetics. Furthermore, this catalyst showed remarkable stability, maintaining its catalytic performance after 1000 cycles of cyclic voltammetry tests in the alkaline solution. The reasons for its excellent catalytic performance are as follows: (1) The uniform cracks and cellular structure on the film surface result in a larger active area; (2) The amorphous structure is more prone to surface reconstruction during the catalytic process, exposing more active sites; (3) Cr element regulates the valence states of Fe and Co ions as well as the existence forms of Ni and Co elements during the catalytic process, which accelerates the OER process and improves the catalytic performance.

Using Ly α transits to constrain models of atmospheric escape

ABSTRACT Ly $\alpha$ transits provide an opportunity to test models of atmospheric escape directly. However, translating observations into constraints on the properties of the escaping atmosphere is challenging. The major reason for this is that the observable parts of the outflow often comes from material outside the planet’s Hill sphere, where the interaction between the planetary outflow and circumstellar environment is important. As a result, 3D models are required to match observations. Whilst 3D hydrodynamic simulations are able to match observational features qualitatively, they are too computationally expensive to perform a statistical retrieval of properties of the outflow. Here, we develop a model that determines the trajectory, ionization state, and 3D geometry of the outflow as a function of its properties and system parameters. We then couple this model to a ray tracing routine in order to produce synthetic transits. We demonstrate the validity of this approach, reproducing the trajectory of the outflows seen in 3D simulations. We illustrate the use of this model by performing a retrieval on the transit spectrum of GJ 436 b. The bound on planetary outflow velocity and mass-loss rates are consistent with a photoevaporative wind.

Resonance electron capture by perylene molecules. Relation with negative differential conductance

Five resonant states of long-lived negative molecular ions were defined during the gas-phase resonant electron capture by perylene. Three states are the ground state (0.05 eV) and two shape resonances (0.4 eV and 0.7 eV). Core-excited Feshbach resonance (1.4 eV) transits into a quartet state, which delays the autodetachment of additional electron and causes the negative differential conductance in tunneling transition due to the spin prohibition. Inter-shell resonance (2.5 eV) is mixed with the ground state with the same symmetry and is likely to be stabilized through the light emission with simultaneous transition to a quartet state.

Photoionization of hydrogen halides using the R-matrix method

Abstract In this study, we use the UK Molecular R-matrix (UKRMol) codes in the close-coupling approximation to examine the photoionization of hydrogen halides (hydrogen fluoride, hydrogen chloride, and hydrogen bromide). This article reports the total and partial photoionization cross sections for the X2Π, A2Σ+, and B2Σ+ ionic states of these halides. The calculated cross sections are compared with the available literature, which does not accurately represent the effective cross sections near the threshold region, which is dominated by the Rydberg series autoionization resonances converging to the A2Σ+ ionic state. There seems to have been minimal effort to investigate the Rydberg-bound states of these halides. Meanwhile, the R-matrix approaches have traditionally excelled at characterizing such studies. This indicates the effectiveness of this method for molecular photoionization as well as for understanding the resonant contribution to the photoionization cross sections. The detailed cross sections calculated comprise the complex autoionizing resonance structures capable of significantly contributing to the computations of total photoionization rates, which are necessary to maintain a steady state of ionization in astrophysical plasmas. Comparisons with the experimental measurements and the theoretical data generally show reasonable agreement across the reported energy range.

How Fe-La-CS microspheres have selective adsorption capacity for As(V) over a wide pH range: Coupling molecular scale interpretation with experiments

In this study, an Fe-La-CS adsorbent with a reticulated structure was prepared by an in situ method, which was able to adsorb arsenate efficiently over a wide pH range of 3–11. The incorporation of iron and lanthanum ions broadened the tolerant pH range of the adsorbent compared with chitosan beads (CS). Arsenic was mainly present in the pH range of 3–9 as two forms, H2AsO4− and HAsO42−. Calculations using the density-functional theory (DFT) showed that in the Ligand interactions and electrostatic interactions dominate in the pH range, with surface precipitation, and hydrogen bonding interactions playing a facilitating role. The background ions mainly compete with arsenic adsorption for electrostatic interaction sites. However, due to the different valence states of the background ions, the competition intensity is different. Such as low valence state representative ions Na+, K+ competitiveness is weak, and arsenic competition adsorption first occupy different adsorption sites, therefore, from the quantum chemistry and molecular dynamics point of view of Na+, K+ on arsenic adsorption almost no effect. Cl−, SO42− will have some influence on arsenic adsorption because of the same charge with arsenic, but the charged amount is smaller than arsenic and the molecular structure is different from that of arsenic, so the influence is not very big. In summary, the material design of Fe-La-CS adsorbent has great potential and theoretical significance for selective purification of heavy metal wastewater at wide pH.

(Invited) Near-Infrared Triggered Theranostics

In the last decade, the field of luminescent lanthanide doped nanoparticles has had a meteoric rise, progressing from the basic understanding of the photophysical properties governing their nanoscale luminescence, in particular upconversion, to their use in a plethora of applications, with considerable focus in biology and medicine. This interest stems primarily from the ability to stimulate these luminescent nanoparticles with near-infrared (NIR) light as well as their diverse emission wavelengths spanning the UV to the NIR. Therefore, with a single NIR excitation wavelength, it is possible to observe higher energy multiphoton luminescence, known as upconversion, or single photon NIR emission (known as down-shifted luminescence). The former upconversion process proceeds through the sequential absorption of multiple NIR photons through the long-lived 4f electronic energy states of the tri-positive lanthanide ions. As a result, upconversion is several of orders more efficient than conventional multiphoton absorption processes. This is especially interesting for applications in theranostics (therapy + diagnostics on the same platform) where the upconverted light can be used to trigger another light activated modality (therapy) while the NIR luminescence can be used for bioimaging and nanothermometry (diagnostics). Here, we present our work on the synthesis and development of various NIR excited (and emitting) core/shell lanthanide-doped nanostructures/nanoplatforms and demonstrate how their various emissions could be harnessed for applications in biology and nanomedicine.

(Invited) Extended Hubbard Functionals for Accurate Modeling of Li-Ion Battery Cathode Materials

Designing novel cathode materials for Li-ion batteries necessitates accurate first-principles predictions of their properties. Density-functional theory (DFT) employing standard (semi-)local functionals encounters challenges due to pronounced self-interaction errors within the partially filled d shells of transition-metal (TM) elements. Here, we demonstrate the efficacy of DFT with extended Hubbard functionals in accurately predicting the "digital" change in oxidation states of TM ions for mixed-valence phases at intermediate Li concentrations in phospho-olivine and spinel cathode materials. The resulting voltages exhibit remarkable agreement with experimental data [1,2].Our approach involves the use of onsite U and intersite V Hubbard parameters computed from density-functional perturbation theory with Lowdin-orthogonalized atomic orbitals, thus circumventing empirical factors [3,4]. Notably, the incorporation of intersite Hubbard V interactions proves indispensable for the precise prediction of thermodynamic quantities, particularly when electronic localization occurs amid inter-atomic orbital hybridization.Extending our investigation to vibrational spectroscopy, we calculate Raman spectra for these materials and find very good agreement with available experimental data [5]. Leveraging the robust and accurate computational framework based on extended Hubbard functionals, we embark on a high-throughput screening of Li-containing compounds, aiming to unveil novel and promising candidates for cathodes [6]. Our findings underscore the pivotal role of advanced DFT methodologies in advancing the discovery and design of high-performance battery materials.[1] I. Timrov, F. Aquilante, M. Cococcioni, N. Marzari, PRX Energy 1, 033003 (2022).[2] I. Timrov, M. Kotiuga, N. Marzari, Phys. Chem. Chem. Phys. 25, 9061 (2023).[3] I. Timrov, N. Marzari, M. Cococcioni, Phys. Rev. B 98, 045141 (2021).[4] I. Timrov, N. Marzari, M. Cococcioni, Phys. Rev. B 103, 085127 (2018).[5] L. Bastonero, N. Marzari, I. Timrov, in preparation.[6] C. Malica, L. Bastonero, M. Bercx, N. Marzari, I. Timrov, in preparation.

Sr and Fe-Substituted LaMnO3 Perovskite for High-Rate Asymmetric Hybrid Supercapacitors

Perovskite has been getting significant attention in solar cells, photocatalysts, and hybrid supercapacitors. The symmetry or structural stability of ABO3-type perovskite oxides depends mainly on the size of ‘A’ and ‘B’ cations, which determines the material properties. The partial substitution of these cations may be used to tune these properties. The ionic sizes and valence states of the cations play an important role in improving the properties of perovskite. In this study, the substitution of La3+ with Sr2+ with a larger ionic radius and Mn3+ with Fe3+ with a similar ionic radius favored both the crystal symmetry and the mixed ionic-electronic conductivity of the perovskite. Electrodes based on La0.7Sr0.3Mn0.5Fe0.5O3 (LSMFO55) exhibited a faradaic behavior with a specific capacity of 330 C g-1 (92 mAh g-1) at a 12C rate, while this electrode maintained a capacity of 259 C g-1 at 240C (charge or discharge in 15s). Additionally, exohedral carbon nano-onions (CNO) were introduced as a negative electrode to design an asymmetric hybrid supercapacitor (AHS) with a widened cell voltage. The use of CNO as a negative electrode in the AHS improved the rate capability drastically compared to rGO. This device maintained a good energy density even at an extra-high charging rate (600C), owing to its outstanding rate capability. The high-rate performance of the LSMFO55//CNO AHS can be elucidated by successful fabrication with a mixed ionic-electronic conductive positive electrode and a CNO negative electrode. Tuning the electronic and ionic conductivities by cationic substitution and introducing CNO negative electrodes can provide a practical high-rate hybrid device using various perovskites.

Determination of product ions emerged from dications by varying retarding electric field in reflectron time-of-flight mass spectrometer supported by ion trajectory simulations

Investigation of the metastable dissociations clarifies the characteristics of ionic states. Tandem mass spectrometry using an ion trap mass spectrometer, a time-of-flight mass spectrometer (TOF-MS), and the combination of those spectrometers were used for the analysis of metastable dissociation. However, investigation of the metastable dissociations of multiply charged ions is not straightforward because collision-induced charge transfer reactions to lose charges should be avoided. TOF-MS equipped with a reflectron (refTOF-MS) maintained under high vacuum condition is one of the suitable instruments. However, another difficulty arises due to the working principle of refTOF-MS: The product ions whose m/z is greater than that of multiply charged precursor ions can pass through a reflectron under the experimental conditions for detecting the product ions of a singly charged precursor ion. In this study, we report the ionization of decafluorobiphenyl (DFB) by femtosecond laser pulses and the determination of the product ions emerged from doubly charged precursor ions using a refTOF-MS. Detection of ions behind a reflectron by varying the retarding potential of a reflectron enables us to identify the m/z of product ions in two ways: measurement of the threshold retarding potential reflecting product ion; comparing the relative flight time of the product ions obtained by experiments and ion trajectory simulations. We have reported three and one metastable dissociation channels of DFB+ and DFB2+, respectively, by a conventional product ion analysis, that is the selection of a precursor ion and its product ions using an ion gate followed by the reflection and separation of them by a reflectron. In this study, we further identified the products that passed through a reflectron: charge transfer product of C2+; the product ion of C4F22+ which is a secondary product of DFB ion; the product ion of DFB2+. The detection of the product ions that passed through a reflectron expanded the measurable m/z range of product ions emerged from doubly charged precursor ions.

OREATE as a High Yield and Purity Electrochemical Process for Transition and Rare Earth Metal Recovery

Developing a process that can consistently convert transition and rare earth metal oxides to chemically pure metals in near quantitative yield will have significant impact in many levels, from fundamental science to national security-related applications. Traditional separation methods of lanthanides and actinides from aqueous media have been based on liquid-liquid extractions that have proven to be quite efficient, though they are expensive and require complex engineering. Likewise, separation by pyro-chemistry provides a good recovery performance but requires the use of high temperatures that adds technological difficulties to the process. An alternative method that has grown interest in the last few years is the utilization of the difference in the metals’ reduction potentials from ionic state to metallic state. However, this electrochemical approach requires more negative reduction potentials than hydrogen evolution, which requires a very challenging control of their electrolytic deposition onto solid cathodes.In recent years, our team at LANL has been working on the development of OREATE (Oxide Reduction by Electrochemical Amalgamation and Thermal Extraction). OREATE is a holistic electrochemical approach that involves an initial step wherein the metal oxide is dissolved and chlorinated into an acidic medium. The dissolved metal cation is then electrochemically amalgamated via reduction using a mercury pool cathode. Finally, mercury's high vapor pressure allows an easy thermal extraction process to obtain the metal. From the conceptual perspective and preliminary results, the OREATE process appears easier and simpler than traditional separation methods and is suitable for small- and large-scale preparation of high purity metals.The results obtained using Cerium (Ce) as a surrogate metal demonstrated near quantitative yield of the electrochemical amalgamation (yield > 99%), almost complete mercury recovery during the thermal extraction (Hg recovery > 99.5%), and high purity of the Ce metal product (purity > 99%). Moreover, a variety of system parameters such as the pH of the buffered solution, concentration of cerium, reduction potential, and temperature were explored to evaluate the effect that the scaling up of the OREATE process may have on reaction rate, current efficiency, process yield, and temperature management.

Study the influence of Ag+ nanoparticles on the surface of the Sr1-xAgxFeO3-δ perovskite on optical, magnetic and antibacterial properties

Recently, we produced low cost SrFeO3-δ perovskite with antibacterial properties. In this study to improve the antibacterial properties of SrFeO3-δ perovskite, we doped it with silver. Ag+ nanoparticles on the surface of the Sr1-xAgxFeO3-δ perovskite samples were prepared by sol-gel method. Structural properties of these samples were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), selected area electron diffraction (SAED), high-resolution TEM (HR-TEM), EDS elemental mapping and Fourier transform infrared spectrometer (FT-IR). These techniques confirmed the presence of small amount of cubic Ag spherical nanoparticles on the surface of the cubic Sr1-xAgxFeO3-δ perovskite structure. Further, X-ray photoelectron spectroscopy (XPS) for these samples revealed the presence of Ag1+ ions, oxygen vacancies and mixed valence states of Fe ions on the surface of the samples. The energy band gap of these samples was estimated using Kubelka–Munk equation and its value increased with increasing Ag up to x = 0.10. Additionally, Magnetic hysteresis (M − H) loops revealed that these samples displayed antiferromagnetic behavior with a small amount of ferromagnetic order. Finally, the antibacterial properties of these samples revealed that the antimicrobial activities were improved with increasing Ag (x = 0.10). Our results showed that Ag+ nanoparticles on the surface of the Sr1-xAgxFeO3-δ perovskite samples are a promising antimicrobial agent.Graphical

The Structural and Orbital Effects of Active Galactic Nuclei Feedback on SMBH Binaries Embedded in Gaseous Circumbinary Disks

Using subparsec-scale-resolution radiation+hydrodynamical adaptive mesh refinement simulations deployed with the RAMSES code, we study the dynamics of supermassive black hole (SMBH) binaries embedded in gaseous nuclear circumbinary disks, where we investigate the effects of active galactic nucleus feedback on the SMBH binaries' migration behavior and disk structure. The radiative feedback effects are modeled by injecting photons that interact with the gas, through the adoption of a grid of BH emission spectra. We run simulations with initial conditions that lead by pure gravity plus hydrodynamics both to the formation of a low-density tidal cavity and to systems where gas–viscous diffusion is efficient enough to maintain a sizable gas reservoir surrounding the binary. For gap-forming binaries we find that orbital evolution is unchanged with the inclusion of feedback, but ionizing radiation photoevaporates gas that is at the outer edge of the low-density region. For non-gap-forming systems we find that when feedback is included a strong initial disruption of the circumbinary disk is followed by an eventual stabilization of the medium that can usher a return to a fast binary migration regime. All of this is possible as a result of how our simulations capture the ionization states of the nuclear disk region and how this affects the coupling efficiency decrease with respect to the radiative feedback.

Rapid kilonova evolution: Recombination and reverberation effects

Kilonovae (KNe) are one of the fastest types of optical transients known, cooling rapidly in the first few days following their neutron-star merger origin. We show here that KN spectral features go through rapid recombination transitions, with features due to elements in the new ionisation state emerging quickly. Due to time-delay effects of the rapidly expanding KN, a ‘wave’ of these new features passing though the ejecta should be a detectable phenomenon. In particular, isolated line features will emerge as blueshifted absorption features first, gradually evolving into P Cygni features and then pure emission features. In this analysis, we present the evolution of individual exposures of the KN AT2017gfo observed with VLT/X-shooter, which together comprise X-shooter’s first epoch spectrum (1.43 days post-merger). The spectra of these ‘sub-epochs’ show a significant evolution across the roughly one hour of observations, including a decrease in the blackbody temperature and photospheric velocity. The early cooling is even more rapid than that inferred from later photospheric epochs and suggests that a fixed power-law relation between the temperature and time does not describe the data. The cooling constrains the recombination wave, where a Sr II interpretation of the AT2017gfo ∼1 μm feature predicts both a specific timing for the feature emergence and its early spectral shape, including the very weak emission component observed at about 1.43 days. This empirically indicates a strong correspondence between the radiation temperature of the blackbody and the ejecta’s electron temperature. Furthermore, this reverberation analysis suggests that temporal modelling is important for interpreting individual spectra and that higher-cadence spectral series, especially when concentrated at specific times, can provide strong constraints on KN line identifications and the ejecta physics. Given the use of such short-timescale information, we lay out improved observing strategies for future KN monitoring.