Calcium-organic matter fouling in nanofiltration: Synchrotron-based X-ray fluorescence and absorption near-edge structure spectroscopy for speciation.

Calcium (Ca)-enhanced organic matter (OM) fouling of nanofiltration (NF) membranes leads to reduced flux during desalination and requires frequent cleaning. Fouling mechanisms are not fully understood, which limits the development of targeted fouling control methods. This study employed synchrotron-based X-ray fluorescence (XRF) and X-ray absorption near-edge structure (XANES) spectroscopy to quantify the spatial distribution and mass of Ca deposition as well as changes in the Ca coordination environment characteristic of specific fouling mechanisms, respectively.

Toward Closing the Loop in Image-to-Image Conversion in Radiotherapy: A Quality Control Tool to Predict Synthetic Computed Tomography Hounsfield Unit Accuracy.

In recent years, synthetic Computed Tomography (CT) images generated from Magnetic Resonance (MR) or Cone Beam Computed Tomography (CBCT) acquisitions have been shown to be comparable to real CT images in terms of dose computation for radiotherapy simulation. However, until now, there has been no independent strategy to assess the quality of each synthetic image in the absence of ground truth. In this work, we propose a Deep Learning (DL)-based framework to predict the accuracy of synthetic CT in terms of Mean Absolute Error (MAE) without the need for a ground truth (GT).

Crown-Ether Coordination Compounds of Europium and 24-Crown-8.

Crown-ether coordination compounds of europium(II/III) and the crown ether (CHO) (24-crown-8, 24c8) are prepared, aiming at novel compounds, structures, and coordination modes as well as potential luminescence properties. By reacting EuCl, EuI, or EuCl with 24c8 or its derivatives in ionic liquids, the novel compounds [BuMeN][Eu(II)(NTf)] (), [BMIm][EuI] (), [EuCl(dibenzo-18c6)] (), [EuI(dibenzo-24c8)] (), [(Eu(III)Cl)(CHO)](24c8) (), and [Eu(III)Cl(24c8)]I () are obtained (BMIm: 1-butyl-3-methylimidazolium; EMIm: 1-ethyl-3-methylimidazolium). Based on different reaction conditions, different coordinative modes including the absence of the crown ether in the product (, ), splitting of the crown ether (), and coordination of 24c8 via six of eight oxygen atoms () and, finally, via all oxygen atoms () are observed.

Dual-Stage Cross-Flow Filtration: Integrated Capture and Purification of Virus-Like Particles.

Virus-like particles (VLPs) are a versatile technology for the targeted delivery of genetic material through packaging and potential surface modifications for directed delivery or immunological issues. Although VLP production is relatively simple as they can be recombinantly produced using microorganisms such as Escherichia coli, their current downstream processing often relies on individually developed purification strategies. Integrating size-selective separation techniques may allow standardized platform processing across VLP purification.

A cross-shaped organic framework: a multi-functional template arranging chromophores.

This work explores the use of a cross-shaped organic framework that is used as a template for the investigation of multi-functionalized chromophores. We report the design and synthesis of a universal cross-shaped building block bearing two bromines and two iodines on its peripheral positions. The template can be synthesized on a gram scale in a five-step reaction comprising an oxidative homo-coupling macro-cyclization.

Advances in lanthanide cyclononatetraenyl chemistry.

Cyclononatetraenyl (Cnt) is a nine-membered monoanionic aromatic ligand. Despite its early discovery in 1963, it has been rarely utilised in coordination chemistry, which is mainly due to its large diameter and easy skeletal rearrangement. Only in 2017, the first lanthanide Cnt complex was synthesised, marking the beginning of a new era in organolanthanide chemistry.

Detection of an internal density change in an anthropomorphic head phantom via tracking of charged nuclear fragments in carbon-ion radiotherapy.

Background: Carbon-ion radiotherapy provides steep dose gradients that allow the simultaneous application of high tumor doses as well as the sparing of healthy tissue and radio-sensitive organs. However, even small anatomical changes may have a severe impact on the dose distribution because of the finite range of ion beams.

Purpose: An in-vivo monitoring method based on secondary-ion emission could potentially provide feedback about the patient anatomy and thus the treatment quality.

Dinuclear Rare-Earth β-Diketiminates with Bridging 3,5-Di-butyl-catecholates: Synthesis, Structure, and Single-Molecule Magnet Properties.

The dinuclear β-diketiminato complex [LClDy(μ-Cl)DyL(THF)] () (L = {2,6-PrCH-NC(Me)CHC(Me)N-2,6-PrCH}) was obtained by reaction of DyCl with KL in a molar ratio of 1:1 and used for the preparation of the mixed-ligand complex [LDy(μ-3,5-Cat)] () by salt metathesis reaction with 3,5-CatK (3,5-Cat -3,5-di--butyl-catecholate). Reactions of 3,5-CatNa with [LLnCl(THF)] (Ln = Dy, Y) ligated with the less bulky ligand L = {2,4,6-MeCH-NC(Me)CHC(Me)N-2,4,6-MeCH} afforded the mixed-ligand THF-containing complexes [LLn(μ-3,5-Cat)(THF)] (Ln = Dy (), Y ()). All new complexes were fully characterized, and the solid-state structures were determined by single-crystal X-ray diffraction.

Causal effects of sedentary breaks on affective and cognitive parameters in daily life: a within-person encouragement design.

Understanding the complex relationship between sedentary breaks, affective well-being and cognition in daily life is critical as modern lifestyles are increasingly characterized by sedentary behavior. Consequently, the World Health Organization, with its slogan "every move counts", emphasizes a central public health goal: reducing daily time spent in sedentary behavior. Previous studies have provided evidence that short sedentary breaks are feasible to integrate into daily life and can improve affective and cognitive parameters.

A General and Transferable Local Hybrid Functional for Electronic Structure Theory and Many-Fermion Approaches.

Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from organic to inorganic chemistry, or even from electrons to other Fermions, such as protons or muons.

A Comparative Pharmacokinetics Study of Orally and Intranasally Administered 8-Nitro-1,3-benzothiazin-4-one (BTZ043) Amorphous Drug Nanoparticles.

BTZ043 is an 8-nitro-1,3-benzothiazin-4-one with potency against multidrug-resistant . Low solubility and hepatic metabolism are linked to poor oral bioavailability. Amorphous drug nanoparticles (ADN) were formulated to improve the bioavailability.

Kinetic Modeling of the Antibody Disulfide Bond Reduction Reaction With Integrated Prediction of the Drug Load Profile for Cysteine-Conjugated ADCs.

Antibody-drug conjugates (ADC) constitute a groundbreaking advancement in the field of targeted therapy. In the widely utilized cysteine conjugation, the cytotoxic payload is attached to reduced interchain disulfides which involves a reduction of the native monoclonal antibody (mAb). This reaction needs to be thoroughly understood and controlled as it influences the critical quality attributes (CQAs) of the final ADC product, such as the drug-to-antibody ratio (DAR) and the drug load distribution (DLD).

Eyelid Dynamics Characterization with 120 GHz mmW Radar.

This paper presents a new approach to measuring eyelid movement using millimeter wave (mmW) radar technology. A two-step method is proposed, involving the observation of a small resolution cell corresponding to the monitored eye and the evaluation of the phase evolution over the measurement period. Simulations are conducted to support radar system optimization and data interpretation with a focus on detecting eyelid movement patterns and compensating for interference from other parts of the body.

Tin-Chelated Trisphosphineoxide Scorpionate Rare-Earth Porphyrinate Complexes: Synthesis and Photophysical Properties.

A series of seven-coordinated monoporphyrinate rare-earth(III) complexes featuring a novel tripodal tin-chelated trisphosphineoxide scorpionate ligand with the general formula [(TPP)Ln(PPhO)Sn] (Ln = Y, La, Dy, Er, Ho, Yb; TPP = 5,10,15,20-tetraphenylporphyrinate) were synthesized by reactions of the potassium tripodal scorpionate ligand [Sn(PPhO)K] with porphyrinate rare-earth metal chlorides [(TPP)LnCl(dme)] (Ln = Y, Dy, Er, Ho, Yb) or porphyrinate lanthanum borohydride [(TPP)LaBH(thf)]. The complexes were characterized by single-crystal X-ray diffraction, NMR spectroscopy, and ion mobility mass spectrometry. All complexes emit weak red TPP-based fluorescence, accompanied by near-infrared emission of Er, Ho (rather weak), and Yb (relatively intense with a quantum yield of 1% in dichloromethane solution) of the corresponding complexes.

Low-Temperature Lithium Metal Batteries Achieved by Synergistically Enhanced Screening Li Desolvation Kinetics.

Lithium metal anode is desired by high capacity and low potential toward higher energy density than commercial graphite anode. However, the low-temperature Li metal batteries suffer from dendrite formation and dead Li resulting from uneven Li behaviors of flux with huge desolvation/diffusion barriers, thus leading to short lifespan and safety concern. Herein, differing from electrolyte engineering, a strategy of delocalizing electrons with generating rich active sites to regulate Li desolvation/diffusion behaviors are demonstrated via decorating polar chemical groups on porous metal-organic frameworks (MOFs).

Spin-bearing molecules as optically addressable platforms for quantum technologies.

Efforts to harness quantum hardware relying on quantum mechanical principles have been steadily progressing. The search for novel material platforms that could spur the progress by providing new functionalities for solving the outstanding technological problems is however still active. Any physical property presenting two distinct energy states that can be found in a long-lived superposition state can serve as a quantum bit (qubit), the basic information processing unit in quantum technologies.

Efficiency and process development for microbial biomass production using oxic bioelectrosynthesis.

Autotrophic microbial electrosynthesis (MES) processes are mainly based on organisms that rely on carbon dioxide (CO) as an electron acceptor and typically have low biomass yields. However, there are few data on the process and efficiencies of oxic MES (OMES). In this study, we used the knallgas bacterium Kyrpidia spormannii to investigate biomass formation and energy efficiency of cathode-dependent growth.

Lanthanide chloride clusters, LnCl, = 1-6: an ion mobility and DFT study of isomeric structures and interconversion timescales.

Ion mobility spectrometry (IMS) (also including IMS-IMS measurements) as well as DFT calculations have been used to study isomer distributions and isomer interconversion in a range of electrospray-generated lanthanide chloride cluster anions, LnCl (where = 1-6, and Ln corresponds to the 15 lanthanide elements (except for radioactive Pm)). Where measurement and structural rearrangement timescales allow, we obtain almost quantitative agreement between experiment and theory thus confirming isomer predictions and reproducing isomer intensity ratios. LnCl structures reflect strong ionic bonding with limited directionality.

Ultrafiltration and composite microfiltration biocatalytic membrane activity and steroid hormone micropollutant degradation at environmentally relevant concentrations.

Biocatalytic degradation of micropollutants has been extensively explored in both batch and membrane reactors in µg/L to mg/L concentrations and variable water compositions. The degradation of micropollutants by biocatalytic membranes at environmentally relevant concentrations of ng/L range found in natural surface water matrices has not yet been investigated, presumably because of the challenging concentration analysis. This study investigated the limitations of biocatalytic degradation of estradiol (E2) micropollutant at environmentally relevant concentrations by a biocatalytic membrane.

The Golden Age of Thermally Activated Delayed Fluorescence Materials: Design and Exploitation.

Since the seminal report by Adachi and co-workers in 2012, there has been a veritable explosion of interest in the design of thermally activated delayed fluorescence (TADF) compounds, particularly as emitters for organic light-emitting diodes (OLEDs). With rapid advancements and innovation in materials design, the efficiencies of TADF OLEDs for each of the primary color points as well as for white devices now rival those of state-of-the-art phosphorescent emitters. Beyond electroluminescent devices, TADF compounds have also found increasing utility and applications in numerous related fields, from photocatalysis, to sensing, to imaging and beyond.

Inverse design workflow discovers hole-transport materials tailored for perovskite solar cells.

The inverse design of tailored organic molecules for specific optoelectronic devices of high complexity holds an enormous potential but has not yet been realized. Current models rely on large data sets that generally do not exist for specialized research fields. We demonstrate a closed-loop workflow that combines high-throughput synthesis of organic semiconductors to create large datasets and Bayesian optimization to discover new hole-transporting materials with tailored properties for solar cell applications.

High-Entropy Metal-Organic Frameworks and Their Derivatives: Advances in Design, Synthesis, and Applications for Catalysis and Energy Storage.

As a nascent class of high-entropy materials (HEMs), high-entropy metal-organic frameworks (HE-MOFs) have garnered significant attention in the fields of catalysis and renewable energy technology owing to their intriguing features, including abundant active sites, stable framework structure, and adjustable chemical properties. This review offers a comprehensive summary of the latest developments in HE-MOFs, focusing on functional design, synthesis strategies, and practical applications. This work begins by presenting the design principles for the synthesis strategies of HE-MOFs, along with a detailed description of commonly employed methods based on existing reports.

Femtosecond Spin-State Switching Dynamics of Fe(II) Complexes Condensed in Thin Films.

The tailoring of spin-crossover films has made significant progress over the past decade, mostly motivated by the prospect in technological applications. In contrast to spin-crossover complexes in solution, the investigation of the ultrafast switching in spin-crossover films has remained scarce. Combining the progress in molecule synthesis and film growth with the opportunities at X-ray free-electron lasers, we study the photoinduced spin-state switching dynamics of a molecular film at room temperature.

Thermodynamically inconsistent extreme precipitation sensitivities across continents driven by cloud-radiative effects.

Extreme precipitation events are projected to intensify with global warming, threatening ecosystems and amplifying flood risks. However, observation-based estimates of extreme precipitation-temperature (EP-T) sensitivities show systematic spatio-temporal variability, with predominantly negative sensitivities across warmer regions. Here, we attribute this variability to confounding cloud radiative effects, which cool surfaces during rainfall, introducing covariation between rainfall and temperature beyond temperature's effect on atmospheric moisture-holding capacity.