Effect of the 1D/2D dimensionality in copper and silver thiolate coordination polymers on their photophysical properties.

A series of four new copper and silver-thiolate, [M(-SPhCOR)] (M = Cu, Ag and R = H, Me), coordination polymers is reported. The study shows that the hydrogen bonding between the carboxylic acids directs the formation of a 2D structure associated with poor photoemission, while the steric hindrance of the ester groups allows the assembly of a 1D network coupled with bright luminescence.

A core-shell model of polymetallic hybrid metal halides.

Most polymetallic hybrid metal halides are assumed to show a homogenous distribution of the metal ions in the bulk. Herein, we demonstrate a core-shell model for the hybrid lead halide [(CHN)·PbBr] (CHN = 2-(piperazin-1-yl)ethan-1-aminium) coated with a manganese bromide layer. This model can explain the different photoemission of this composite material, and provides new insights on the investigation of polymetallic low-dimensional organic metal halides.

Nitrogen accountancy in space agriculture.

Food production and pharmaceutical synthesis are posited as essential biotechnologies for facilitating human exploration beyond Earth. These technologies not only offer critical green space and food agency to astronauts but also promise to minimize mass and volume requirements through scalable, modular agriculture within closed-loop systems, offering an advantage over traditional bring-along strategies. Despite these benefits, the prevalent model for evaluating such systems exhibits significant limitations.

Gold(I)-Thiolate Coordination Polymers as Multifunctional Materials: The Case of Au(I)--Fluorothiophenolate.

Gold-sulfur interaction has vital importance in nanotechnologies and material chemistry to design functional nanoparticles, self-assembled monolayers, or molecular complexes. In this paper, a mixture of only two basic precursors, such as the chloroauric acid (HAu(III)Cl) and a thiol molecule (-fluorothiophenol (-HSPhF)), are used for the synthesis of gold(I)-thiolate coordination polymers. Under different conditions of synthesis and external stimuli, five different functional materials with different states of [Au(I)(-SPhF)] can be afforded.

A Study on the Role of Electric Field in Low-Temperature Plasma Catalytic Ammonia Synthesis via Integrated Density Functional Theory and Microkinetic Modeling.

Low-temperature plasma catalysis has shown promise for various chemical processes such as light hydrocarbon conversion, volatile organic compounds removal, and ammonia synthesis. Plasma-catalytic ammonia synthesis has the potential advantages of leveraging renewable energy and distributed manufacturing principles to mitigate the pressing environmental challenges of the energy-intensive Haber-Bosh process, towards sustainable ammonia production. However, lack of foundational understanding of plasma-catalyst interactions poses a key challenge to optimizing plasma-catalytic processes.

Ammonia Retention in Biowaste via Low-Temperature-Plasma-Synthesized Nitrogen Oxyacids: Toward Sustainable Upcycling of Animal Waste.

Sustainable fertilizer production is a pressing challenge due to a growing human population. The manufacture of synthetic nitrogen fertilizer involves intensive emissions of greenhouse gases. The synthetic nitrogen that ends up in biowaste such as animal waste perturbs the nitrogen cycle through significant nitrogen losses in the form of ammonia volatilization, a major human health and environmental hazard.

Incorporation of U(IV) in monazite-cheralite ceramics under oxidizing and inert atmospheres.

This work is the first attempt to prepare NdCaUPO monazite-cheralite with 0 < ≤ 0.1 by a wet chemistry method. This method relies on the precipitation under hydrothermal conditions ( = 110 °C for four days) of the NdCaUPO·HO rhabdophane precursor, followed by its thermal conversion for 6 h at 1100 °C in air or Ar atmosphere.

Could cooling dialysate improve inflammatory and nutritional status of hemodialysis patients?

Background: It has been shown that dialysate cooling (lowering the dialysate temperature to 0.5 °C below central body temperature) reduces the incidence of intradialytic hypotension. Other influences on hemodialysis patients, however, have not been adequately investigated.

A Coupled Electro-Mechanical Homogenization-Based Model for PVDF-Based Piezo-Composites Considering α → β Phase Transition and Interfacial Damage.

Polyvinylidene fluoride or polyvinylidene difluoride (PVDF) is a piezoelectric semi-crystalline polymer whose electro-mechanical properties may be modulated via strain-induced α → β phase transition and the incorporation of polarized inorganic particles. The present work focuses on the constitutive representation of PVDF-based piezo-composites developed within the continuum-based micromechanical framework and considering the combined effects of particle reinforcement, α → β phase transition, and debonding along the interface between the PVDF matrix and the particles under increasing deformation. The micromechanics-based model is applied to available experimental data of PVDF filled with various concentrations of barium titanate (BaTiO) particles.

Influence of Sintering Conditions on the Structure and Redox Speciation of Homogeneous (U,Ce)O Ceramics: A Synchrotron Study.

Although uranium-cerium dioxides are frequently used as a surrogate material for (U,Pu)O nuclear fuels, there is currently no reliable data regarding the oxygen stoichiometry and redox speciation of the cations in such samples. In order to fill this gap, this manuscript details a synchrotron study of highly homogeneous (U,Ce)O sintered samples prepared by a wet-chemistry route. HERFD-XANES spectroscopy led to determining accurately the O/M ratios (with M = U + Ce).

Time-resolved laser-induced fluorescence spectroscopy and chemometrics for fast identification of U(VI)-bearing minerals in a mining context.

We evaluated the potential of time-resolved laser-induced fluorescence spectroscopy (TRLFS) combined with chemometric methods for fast identification of U(VI)-bearing minerals in a mining context. We analyzed a sample set which was representative of several environmental conditions. The set consisted of 80 uranium-bearing samples related to mining operations, including natural minerals, minerals with uranium sorbed on the surface, and synthetic phases prepared and characterized specifically for this study.

Ultra-Small YPO -YAG:Ce Composite Nanophosphors with a Photoluminescence Quantum Yield Exceeding 50.

Synthesis of high quality colloidal Cerium(III) doped yttrium aluminum garnet (Y Al O :Ce , "YAG:Ce") nanoparticles (NPs) meeting simultaneously both ultra-small size and high photoluminescence (PL) performance is challenging, as generally a particle size/PL trade-off has been observed for this type of nanomaterials. The glycothermal route is capable to yield ultra-fine crystalline colloidal YAG:Ce nanoparticles with a particle size as small as 10 nm but with quantum yield (QY) no more than 20%. In this paper, the first ultra-small YPO -YAG:Ce nanocomposite phosphor particles having an exceptional QY-to-size performance with an QY up to 53% while maintaining the particle size ≈10 nm is reported.

Luminescent and sustainable d coinage metal thiolate coordination polymers for high-temperature optical sensing.

The d coinage metal coordination polymers (CPs) are known to display photophysical properties which can be tuned depending on the functionality of the ligand. Three new CPs made of d coinage metals and methyl thiosalicylate, [M(-SPhCOMe)] (M = Cu, Ag, Au), are reported. They are all constructed from one-dimensional metal-sulfur networks, in which Cu and Ag are three-coordinated to sulfur atoms, whereas Au is only two-coordinated.

Data-driven flow-map models for data-efficient discovery of dynamics and fast uncertainty quantification of biological and biochemical systems.

Computational models are increasingly used to investigate and predict the complex dynamics of biological and biochemical systems. Nevertheless, governing equations of a biochemical system may not be (fully) known, which would necessitate learning the system dynamics directly from, often limited and noisy, observed data. On the other hand, when expensive models are available, systematic and efficient quantification of the effects of model uncertainties on quantities of interest can be an arduous task.

Review of Rare-Earth Phosphate Materials for Nuclear Waste Sequestration Applications.

Several materials have or are currently being investigated for nuclear waste sequestration applications, including crystalline ceramic oxides, glasses, and glass-ceramic composites. Rare-earth phosphates have been investigated extensively for this application owing to the range of structures that the hydrous or anhydrous versions can adopt as well as the fact that naturally occurring rare-earth phosphates have been found to contain U or Th. The purpose of this mini-review is to discuss (generally) the properties that must be considered when identifying nuclear wasteform materials and (more specifically) the structure and properties of rare-earth phosphates with special attention being given to the resistance of these materials to radiation-induced structure damage.

A Deep Learning Framework Discovers Compositional Order and Self-Assembly Pathways in Binary Colloidal Mixtures.

Binary colloidal superlattices (BSLs) have demonstrated enormous potential for the design of advanced multifunctional materials that can be synthesized via colloidal self-assembly. However, mechanistic understanding of the three-dimensional self-assembly of BSLs is largely limited due to a lack of tractable strategies for characterizing the many two-component structures that can appear during the self-assembly process. To address this gap, we present a framework for colloidal crystal structure characterization that uses branched graphlet decomposition with deep learning to systematically and quantitatively describe the self-assembly of BSLs at the single-particle level.

Perovskite or Not Perovskite? A Deep-Learning Approach to Automatically Identify New Hybrid Perovskites from X-ray Diffraction Patterns.

Determining the crystal structure is a critical step in the discovery of new functional materials. This process is time consuming and requires extensive human expertise in crystallography. Here, a machine-learning-based approach is developed, which allows it to be determined automatically if an unknown material is of perovskite type from powder X-ray diffraction.

Micromechanical Modeling of the Biaxial Deformation-Induced Phase Transformation in Polyethylene Terephthalate.

In this paper, a micromechanics-based constitutive representation of the deformation-induced phase transformation in polyethylene terephthalate is proposed and verified under biaxial loading paths. The model, formulated within the Eshelby inclusion theory and the micromechanics framework, considers the material system as a two-phase medium, in which the active interactions between the continuous amorphous phase and the discrete newly formed crystalline domains are explicitly considered. The Duvaut-Lions viscoplastic approach is employed in order to introduce the rate-dependency of the yielding behavior.

A chiral 3D silver(I)-benzenedithiolate coordination polymer exhibiting photoemission and non-linear optical response.

A new tridimensional metal-organic chalcogenolate, made of a 1,3-benzenedithiolate bridging ligand and Ag(I), [Ag(1,3-BDT)], is reported. This coordination polymer has good thermal stability in air and displays both photoluminescence properties and a second harmonic generation response.

Correction: Formation of plutonium(IV) silicate species in very alkaline reactive media.

Correction for 'Formation of plutonium(IV) silicate species in very alkaline reactive media' by Paul Estevenon , , 2021, , 12528-12536, DOI: 10.1039/D1DT02248B.

How can the cisplatin analogs with different amine act on DNA during cancer treatment theoretically?

Cisplatin is a widely used anti-cancer drug which inhibits the replication and polymerization of DNA molecule while showing some side effects and drug resistance. For this reason, to enhance its therapeutic index, researchers have synthesized several thousand analogs and tested their properties. In this project, several cisplatin analogs were designed to theoretically study the biological activity and lipophilicity effects on amine changes.

A survey of prevalence and phenotypic and genotypic assessment of antibiotic resistance in Staphylococcus aureus bacteria isolated from ready-to-eat food samples collected from Tehran Province, Iran.

Background: Resistant Staphylococcus aureus (S. aureus) bacteria are considered among the major causes of foodborne diseases. This survey aims to assess genotypic and phenotypic profiles of antibiotic resistance in S.