Low Energy Research Articles

Mild one-pot production of glycerol carbonate from CO2 with separation from ionic liquid catalyst

Carbon capture and utilization stands as way forward in the minimization of CO2 emissions. It complements the search for clean and effective energy, as it is challenging to achieve zero to negative CO2 net emissions. The glycerol carbonate product opens a new strategy based on a double-residue approach (glycerol and CO2) to contribute, together with ionic liquids (ILs), drafting a new one-pot concept (intensified three phase reactor) at mild conditions and using homogeneous catalysts. In this work, the catalytic activity of [P666,14][Br] in the cycloaddition of CO2 to glycidol has been demonstrated to be highly effective under mild conditions of 45 °C and 5 bar. In addition, liquid–liquid extraction approach is found to be an efficient separation strategy for carbonate product and IL catalyst. 1-Decanol (DOH) is selected as efficient extracting solvent, due to its almost complete immiscibility with glycerol carbonate, as well as the high distribution ratio of the IL catalyst in DOH rich phase. It implies an easy product separation and, simultaneously, an easy catalyst recovery. A preliminary kinetic validation of the three-phase reactor performance has been properly described, enabling the intensified concept. Finally, combining COSMO/Aspen simulation and life cycle assessment (LCA) methodologies, low energy consumption (avoiding heating) and low GWP scenarios for the CO2 conversion process have been concluded. This work enables a new concept together with concluding the path to developing this CCU technology in the search of zero to negative CO2 emissions to sustainably capture and convert CO2 into value-added products.

Diagnostic Accuracy of Screening Contrast-enhanced Mammography for Women with Extremely Dense Breasts at Increased Risk of Breast Cancer.

Background Mammogram interpretation is challenging in female patients with extremely dense breasts (Breast Imaging Reporting and Data System [BI-RADS] category D), who have a higher breast cancer risk. Contrast-enhanced mammography (CEM) has recently emerged as a potential alternative; however, data regarding CEM utility in this subpopulation are limited. Purpose To evaluate the diagnostic performance of CEM for breast cancer screening in female patients with extremely dense breasts. Materials and Methods This retrospective single-institution study included consecutive CEM examinations in asymptomatic female patients with extremely dense breasts performed from December 2012 to March 2022. From CEM examinations, low-energy (LE) images were the equivalent of a two-dimensional full-field digital mammogram. Recombined images highlighting areas of contrast enhancement were constructed using a postprocessing algorithm. The sensitivity and specificity of LE images and CEM images (ie, including both LE and recombined images) were calculated and compared using the McNemar test. Results This study included 1299 screening CEM examinations (609 female patients; mean age, 50 years ± 9 [SD]). Sixteen screen-detected cancers were diagnosed, and two interval cancers occured. Five cancers were depicted at LE imaging and an additional 11 cancers were depicted at CEM (incremental cancer detection rate, 8.7 cancers per 1000 examinations). CEM sensitivity was 88.9% (16 of 18; 95% CI: 65.3, 98.6), which was higher than the LE examination sensitivity of 27.8% (five of 18; 95% CI: 9.7, 53.5) (P = .003). However, there was decreased CEM specificity (88.9%; 1108 of 1246; 95% CI: 87.0, 90.6) compared with LE imaging (specificity, 96.2%; 1199 of 1246; 95% CI: 95.0, 97.2) (P < .001). Compared with specificity at baseline, CEM specificity at follow-up improved to 90.7% (705 of 777; 95% CI: 88.5, 92.7; P = .01). Conclusion Compared with LE imaging, CEM showed higher sensitivity but lower specificity in female patients with extremely dense breasts, although specificity improved at follow-up. © RSNA, 2024 See also the editorial by Lobbes in this issue.

Radiation Shielding Properties of Nickel, Copper and Iron Based Alloys

This study explores the radiation shielding properties of Iron-based and Nickel-based alloys with Cobalt composition to evaluate their performance in photon attenuation and shielding applications. The objectives of this work are to determine linear and mass attenuation coefficients (LAC, MAC), half and tenth value layers (HVL, TVL), mean free path (MFP), effective atomic number and electron density (Zeff, Neff), effective conductivity (Ceff), atomic cross section (ACS) and electronic cross section (ECS) of nickel and iron base alloy with Cobalt using Phy-X/PSD within 0.001 MeV to 10 MeV. The result shows Iron and Nickel-based alloys have electron densities around 10²³ electrons per gram, with increased Iron concentration improving low-energy photon attenuation. Nickel-based alloys have a higher MAC and LAC compared to Iron-based oxides, indicating better photon absorption per unit mass and thickness, respectively. Nickel-based alloys exhibit a lower HVL and TVL, indicating greater attenuation and absorption efficiency for photons, especially at lower energies. Conversely, Iron-based alloys, while showing higher HVL and TVL. Nickel-based alloys exhibited higher electron densities the Iron-based alloys and Zeff values for Nickel based alloys, ranging from 27.1 to 27.8 while Iron-based alloys with Zeff between 26.2 and 26.8. Ceff in Iron-based alloys was stable at (1.50 to 1.74) x 10⁹ S/m, while Nickel-based alloys showed significant fluctuations below 0.01 MeV. Nickel-based alloys also had higher ACS and ECS, indicating superior photon interaction, especially at lower energies. These results highlight Nickel based alloys' greater efficacy in low-energy photon attenuation and the stable performance of Iron based alloys at higher energies.

Effects of low energy diets supplemented with emulsifier on growth performance, nutrient digestibility, and intestinal morphology of broiler chickens

This study was conducted to investigate the effects of adding an emulsifier to energy-deficient diets on growth performance, intestinal morphology, and nutrient digestibility in broiler chickens. A total of 540 one-day-old male broiler chickens were randomly assigned to a 3 × 3 factorial arrangement of treatments with 4 pens and 15 broiler chickens/pen for 6 wk. Nine treatments consisted of 3 inclusion rates of emulsifier (0, 250, and 500 mg/kg) and the standard, moderate, and low energy concentrations [45 and 90, 60 and 105, and 75 and 120 kcal apparent metabolizable energy (AME)/kg less for the moderate- and low-energy concentrations than the standard energy requirements during the starter (d 0 to 10), grower (d 10 to 24), and finisher (d 24 to 42) phases, respectively]. The average daily weight gain (ADWG) and average daily feed intake (ADFI) were recorded in the starter, grower, finisher, and total rearing (d 0 to 42) phases and feed conversion ratio (FCR) was calculated. The AME, digestibility of crude protein (CP), lipid, and organic matter (OM) of experimental diets, were determined from d 5 to 10 and from d 35 to 40. Broiler chickens fed moderate- or low-energy diets containing emulsifier showed greater ADWG and LBW, than those fed the standard diets along with lower FCR, compared to the same diets without emulsifier (P < 0.05). Live body weight increased, while both ADFI and FCR decreased linearly and quadratically with an increase in emulsifier inclusion rate in the diets (P < 0.05). Broiler chickens fed moderate-energy diets with 500 mg emulsifier /kg or low-energy diets containing 250 mg emulsifier /kg had greater villus height compared to those fed other diets (P < 0.05). The addition of emulsifiers to diets led to a linear increase in villus height, epithelium height, and the villus height to crypt depth ratio (P < 0.05). In moderate- and low-energy diets, the inclusion of emulsifiers resulted in greater AME and digestibility of lipid and OM (P < 0.05). The AME and digestibility of lipid and OM increased linearly and quadratically with an increase in emulsifier inclusion rate in the diets (P < 0.05). In conclusion, the addition of emulsifier at a rate at least 250 mg/kg to moderate- or low-energy diets during the starter, growth, and finisher phases can enhance broiler chicken performance by improving the histological characteristics of small intestine and enhancing lipid digestibility.

Temperature dependence of the deformation behavior and mechanical properties of a Fe-Mn-Al-C low-density steel for cryogenic application

The temperature dependence of the deformation behavior and mechanical properties of a Fe-20Mn-6Al-0.6C-0.15Si austenitic low-density steel was studied by tensile test and Charpy impact test at -196 °C, -77 °C and room temperature (RT), followed by microstructure analyses. The results indicate that the decreased tensile temperature, which is corresponding to reduced stacking fault energy (SFE), promotes the planar glide of dislocations. This led to larger fraction of low-angle grain boundaries (LAGBs) at lower tensile temperature. Consequently, both the tensile strength and elongation were improved as temperature decreased. At lower impact test temperature, the load and energy of crack initiation were larger, indicating a higher resistance to crack initiation. However, the transition from stable to unstable crack propagation occurred more rapidly at lower temperature, resulting in lower crack propagation energy and reduced resistance to crack propagation. This is because less region experienced planar glide. Due to the rapid unstable crack propagation, the Charpy absorbed energy at -196 °C was the lowest. The smaller fracture surface area, larger fibrous zone and more obvious ductile fracture characteristics in radial zone suggest that the toughness is better at higher temperature. Additionally, the presence of secondary cracks at RT delayed fracture, therefore benefitting toughness.

Molding blends of silicone polymer / polypropylene with durable resistant to extreme conditions based on migration and compatibility of molecular chains

Because of low surface energy, silicone polymers would easily peel off from polypropylene (PP) substrate as hydrophobic coatings and they are incompatible with PP in melt-blending process as well. Therefore, ethylene polymers modified with both silicone and alkane side-groups were prepared by nucleophilic substitution in this work. It was confirmed that these prepared polymers could migrate and aggregate to the surface of the blends at that melting temperature when blended with PP due to the low surface energy and high entropy of silicone side groups. Meanwhile, chain entanglement was achieved between alky side-groups of silicone polymers and polymer chain of PP by melt-blending process, so that the compatibility of the blends was improved and the bonding force of two polymers increased simultaneously. Accordingly, molding blends with stable and durable hydrophobility were successfully gained based on migration of silicone and entanglement of alkane and PP. It’s noticeable that the water contact angle of the blend remained to be about 106° from 113°, even soaking in acid (pH = 1) and alkali (pH = 14) solutions, deionized water and anhydrous ethanol, or under multiple strong frictions. This will provide a facile and effective strategy to endow general materials with durable antifouling properties directly by injection molding without additional coating.

Theoretical investigation of enhanced nonlinear optical properties of silicene and carbon nanotubes: Potential applications in infrared and ultraviolet optoelectronics

This theoretical study investigates the linear and nonlinear optical properties of zigzag carbon nanotubes (CNTs) and silicene nanotubes (SiNTs) with varying radii, focusing on their behavior in the infrared and ultraviolet energy ranges. In the infrared region, absorption spectra exhibit several peaks resulting from allowed transitions between valence and conduction bands. The number of absorption peaks increases with radius for both nanotube types, with SiNTs showing peaks at lower energy ranges and higher intensities compared to CNTs. Conversely, CNTs display markedly higher absorption intensities in the ultraviolet region. The quadratic electronic optic (DC Kerr) effect reveals sharp peaks near the band gap with multiple sign changes, attributed to allowed optical transitions at band edges. The third-order optical susceptibility for both CNT and SiNT structures show several peaks below the band gap energy due to multiphoton resonance absorption. In the infrared region, two highest and lowest subbands near to the Fermi level play a dominant role in the χTHG(3)(3ω) peaks formation. The position and intensity of χTHG(3)(3ω) peaks demonstrate a strong dependence on nanotube radius and type with higher intensity for the SiNTs. The tunable nature of the optical properties of CNTs and SiNTs by their radius and the enhanced nonlinear optical response of SiNTs, characterized by lower energy peaks and higher intensities, show their significant potential for advanced applications in nonlinear optics, optical detection, and high-energy optical systems.

Atmospheric Response for MeV γ Rays Observed with Balloon-borne Detectors

The atmospheric response for MeV γ rays (∼0.1–10 MeV) can be characterized in terms of two observed components. The first component is due to photons that reach the detector without scattering. The second component is due to photons that reach the detector after scattering one or more times. While the former can be determined in a straightforward manner, the latter is much more complex to quantify, as it requires tracking the transport of all source photons that are incident on Earth’s atmosphere. The scattered component can cause a significant energy-dependent distortion in the measured spectrum, which is important to account for when making balloon-borne observations. In this work, we simulate the full response for γ-ray transport in the atmosphere. We find that the scattered component becomes increasingly more significant toward lower energies, and at 0.1 MeV, it may increase the measured flux by as much as a factor of ∼2–4, depending on the photon index and off-axis angle of the source. This is particularly important for diffuse sources, whereas the effect from scattering can be significantly reduced for point sources observed with an imaging telescope.

Longitudinal Variations of Energetic Electrons Scattered by NWC Transmitter: DEMETER Observations

AbstractLow‐Earth orbit (LEO) satellites often observe wisp‐like energy spectra, characterized by lower energies at higher L values of energetic electrons, resulting from the scattering effect of the narrow‐band artificial transmitter signals. Typically, the flux levels of wisp energy spectra increase as they approach the South Atlantic Anomaly (SAA). Here, we report, for the first time, the longitudinal variations of wisp positions in the energy‐L coordinate based on observations from the DEMETER satellite. The L‐values of wisps decrease at the longitudes &lt;180° and increase at the longitudes &gt;180°. By considering the satellite's orbital characteristics, we found that the longitudinal variations of wisp are essentially the MLT‐dependent radial transport of electrons. This finding indicates that the electron drift paths can be modified within a single drift period. We propose a duskward convection electric field as a potential mechanism to explain the longitudinal variations of wisps. By assuming a uniform duskward convection electric field with an amplitude of ∼1.5 mV/m, our simulations can reasonably reproduce the longitudinal variations of wisps observed in the southern hemisphere on 21 March 2009. Our results support the existence of a convection electric field in the inner belt and suggest that this electric field significantly contributes to the variations in energies and L values of energetic electrons within one drift period.

Low Energy Neutron-induced Charged-particle (Z) (LENZ) instrument development with a focus on pulse shape discrimination for low-energy charged particles

To study neutron-induced charged-particle reactions with high precision, the Low Energy Neutron-induced Charged-particle (Z) instrument (LENZ) was developed at the Los Alamos Neutron Science Center. For the interest of measuring (n,p) and (n, α) reactions simultaneously, Pulse Shape Discrimination methods were investigated to identify different charged particles in the energy range of 3 - 20 MeV and improve signal-to-background ratios using Double-sided Silicon Strip Detectors and waveform digitizers. The risetime and pulse shape properties of detected charged particles were characterized for various silicon detector’s thickness with different orientations. During the post-processing of waveforms, we implemented different digital filters for effective particle identifications and improved energy- and timing- resolutions. We validated the optimized digital filters and pulse shape analyses, via measurements with 228Th and 229Th calibration sources, proton-induced reactions on a 7LiF target, and neutron-induced reactions on CH2, Ta2O5, 58Ni, and 6LiF/59Ni targets at the time-of-flight facility, LANSCE. The summary of effective thresholds and Figure of Merits on separating different charged particles is reported.

Spin dynamics and possible topological magnons in the nonstoichiometric pyrochlore iridate Tb2Ir2O7 studied by RIXS

We report on a resonant inelastic x-ray scattering study on a single crystal of a nonstoichiometric pyrochlore iridate Tb2+xIr2−xO7−y (x≃0.25) that magnetically orders at TN≃50 K. We observe a propagating gapped magnon mode at low energy and model it using a Hamiltonian consisting of a Heisenberg exchange [J=16.2(9)meV] and Dzyaloshinskii-Moriya interactions [D=5.2(3)meV], which shows the robustness of interactions despite Tb stuffing at the Ir site. Strikingly, the ratio D/J=0.32(3) supports possible nontrivial topological magnon band crossing. This material may thus host coexisting fermionic and bosonic topology, with potential for manipulating electronic and magnonic topological bands thanks to the d−f interaction. Published by the American Physical Society 2024

A second view on the X-ray polarization of NGC 4151 with IXPE

We report on the second observing program of the active galactic nucleus NGC 4151 with simultaneous Imaging X-ray Polarimetry Explorer (IXPE; 750 ks) (sim 60 ks) XMM-Newton (sim 75 ks), and NICER (sim 65 ks) pointings. NGC 4151 is the first Type-1 radio-quiet Seyfert galaxy with constrained polarization properties for the X-ray corona. Despite the lower flux state in which the source was re-observed and the resulting higher contribution of the constant reflection component in the energy band, our results are in agreement with the first detection. From polarimetric analysis, a polarization degree Pi = 4.7 pm 1.3&lt;!PCT!&gt; and polarization angle Psi = 77 pm 8 east of north (68&lt;!PCT!&gt; c.l.) were derived in the 2.0 -- 8.0 keV energy range. Combining the two observations leads to polarization properties that are more constrained than those of the individual detections, showing Pi = 4.5 pm 0.9&lt;!PCT!&gt; and Psi = 81 pm 6 (with a detection significance of sim 4.6sigma ). The observed polarization angle aligns very well with the radio emission in this source, supporting, together with the significant polarization degree, a slab or wedge geometry for the X-ray corona. However, a switch in the polarization angle at low energies ($37 in the 2-3.5 keV bin) suggests the presence of another component. When it is included in the spectro-polarimetric fit, a high polarization degree disfavors an interpretation in terms of a leakage through the absorbers, instead pointing to scattering from some kind of mirror.

Structural and electronic properties of AgNPs adsorbed by glucose molecules determined using DFT theory

In order to build and design stable molecular structures of α‐D‐glucose molecules after adding to a cluster of silver atoms, an optimization process was precisely carried out for α‐D glucose/Ag3 molecule at low energy. The correlation between glucose molecule and silver atoms is evaluated by investigating configurational and electronic features of the named molecules by adopting the Density functional theory DFT using the hybrid B3LYP functional and 6–311+G∗ as a basis set for C, O, and H atoms, while LANL2DZ set for silver (Ag) atoms. Frequencies of vibrational modes are essential analyses that have been instrumental in understanding the IR spectra of studied molecules. These analyses enable the detection of the active groups along the spectrum chart including C–O–C, C=O, C–O, O–H, C–C and C–H peaks confirming the previous experimental findings. Another important finding is the energy gap (Eg) obtained by the difference between the higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO). Remarkably, Eg was found to increase from 3.440 to 4.358 eV in a configuration consisting of two glucose molecules with one Ag atom (2α‐D glucose/Ag-C12H24O12Ag) to another with one glucose molecule with three Ag atoms (α‐D glucose/Ag3-C6H12O6Ag3) configuration. Additionally, the potential of the molecular electrostatic isosurface (MEP) in 3D diagram for two configurations is clarified by the colour-coded bar with the distributions of charge density distributions to examine the nucleophilicity and electrophilicity behaviour.

Simultaneous Proton and Electron Energization during Macroscale Magnetic Reconnection

The results of simulations of magnetic reconnection accompanied by electron and proton heating and energization in a macroscale system are presented. Both species form extended power-law distributions that extend nearly three decades in energy. The primary drive mechanism for the production of these nonthermal particles is Fermi reflection within evolving and coalescing magnetic flux ropes. While the power-law indices of the two species are comparable, the protons overall gain more energy than electrons, and their power law extends to higher energy. The power laws roll into a hot thermal distribution at low energy with the transition energy occurring at lower energy for electrons compared with protons. A strong guide field diminishes the production of nonthermal particles by reducing the Fermi drive mechanism. In solar flares, proton power laws should extend down to tens of keV, far below the energies that can be directly probed via gamma-ray emission. Thus, protons should carry much more of the released magnetic energy than expected from direct observations.

Sedimentary organic matter and paleoenvironmental reconstruction of the Santana Group (Lower Cretaceous), Araripe Basin, Northeast Brazil

Depositional controls of the Santana Group in the Araripe Basin are still being debated. The main controversial subject is their marine influence and paleoenvironmental evolution. In this study, palynofacies analysis was performed on 59 samples from one core drilled at Sítio Romualdo in the Araripe Basin to investigate sedimentary organic matter. Three palynofacies associations (structureless, continental particles, and aquatic + opaque) were identified. The Santana Group consist of Barbalha, Crato, Ipubi and Romualdo formations. Based on palynofacies associations we conclude that the depositional setting of the Barbalha Formation reflects a fluvially-fed lacustrine system under oxic conditions. The Crato Formation, associated with tidal flats, coastal lakes, and lagoons within an open bay environment, represents a bayhead delta system. The Ipubi Formation corresponds to a coastal plain typical of sabkha paleoenvironments, characterized by low energy under reducing conditions, during drier climate conditions. The Romualdo Formation records mainly an estuarine paleoenvironment characterized by dysoxic to anoxic conditions. The presence of palynomorph groups typifies a late Aptian age for the Santana Group, which is based on the range of guide species marked mainly by the presence of Sergipea variverrucata biozone (P-270), as well as the occurrence of Complicatisaccus cearensis and Equisetosporites maculosus. The identification of marine palynomorphs (dinoflagellate cysts Subtilisphaera and foraminiferal test linings) are indicative of several, local marine incursions.

Low-energy advanced wastewater treatment using submerged nanofiltration

The use of submerged nanofiltration (NF) membranes in wastewater treatment is an emerging process that produces high-quality recycled water with low energy consumption. This study aimed to identify the potential of coupling anaerobic digestion with this low-energy advanced wastewater treatment using submerged NF membranes. The direct NF of primary wastewater effluent using four types of commercial NF membranes resulted in progressive membrane fouling over 4 d. However, almost all the foulants contributing to hydraulic loss were removed by one-swipe sponge cleaning. This indicated that the major foulants were generally deposited on the membrane surface during direct NF. The membrane fouling speed varied during the long-term test depending on the feed wastewater quality. Although the transmembrane pressure increased by up to 50 kPa in every filtration cycle (4–7 d), sponge cleaning removed all the membrane foulants, resulting in >30 d of operation without chemical cleaning. The NF concentrates (four times concentrated wastewater) were then used for biogas production in an anaerobic digester. The volume of biogas from the NF concentrates formed sufficiently compensated for the energy consumption of direct NF. This study realized a low-energy advanced wastewater treatment utilizing NF concentrates that can also be used for biogas formation.

Gender differences in resting metabolic rate and substrate utilization during conditions with low energy and low protein availabilities

Gender differences in resting metabolic rate and substrate utilization during conditions with low energy and low protein availabilities

Preparation and characterization of cysteine-rich collagen peptide and its antagonistic effect on microplastic induced damage to HK-2 cells

Cysteine (Cys) plays a significant role in the stability and antioxidant capacity of peptide. This study was to prepare Cys-rich collagen peptide and evaluate its preventive effect on microparticle (MPs)-induced HK-2 cell damage. The results showed that the Cys-rich peptides (AMP-C) were successfully prepared from collagen hydrolysate by plastein reaction in the presence of exogenous Cys. The scavenging activities of 2,2-Diphenyl-1-picrylhydrazyl and hydroxyl radical of AMP-C were significantly higher than those of original peptides without Cys. The fraction with molecular weight < 3 kDa (AMP-CA) significantly improved MPs-induced damage and apoptosis of HK-2 cells. Compared with the same fractions lacking Cys (AMP-A), AMP-CA showed better performance in reducing reactive oxygen species and increasing the total superoxide dismutase and glutathione peroxidase levels, which may be related to its down-regulation of Kelch-like ECH-associated protein 1 (Keap1) expression. In addition, AMP-CA showed strong effects on inhibiting interleukin-6, tumor necrosis factor-α, monocyte chemoattractant protein-1, kidney injury molecule-1, and nuclear factor kappa-B levels. Finally, 330 Cys-containing peptides were isolated from AMP-CA, among which Leucine-Glycine-Asparagine-Glycine-Cysteine-Proline (LGNGCP) showed the lowest binding energy with Keap1 protein. In conclusion, the Cys-rich collagen peptide with higher antioxidant activity was successfully prepared by plastein reaction, which alleviated the HK-2 cells damage induced by MPs through antioxidant and anti-inflammatory. Our findings suggested that Cys-rich collagen peptide might be used as a functional food to mitigate health hazards associated with MPs accumulation.

Atomically dispersed iron sites from eco-friendly microbial mycelium as highly efficient hydrogenation catalyst

Iron, one of the most abundant elements on earth and an essential element for living organisms, plays a crucial role in our daily metabolism. In the field of catalysis, the development of high-performance catalysts based on less toxic iron element is also of significant importance for green chemistry and a sustainable future. To construct Fe-based heterogeneous catalysts with excellent hydrogenation performance, precise modulation of the atomic coordination structure is a key strategy for enhancing catalytic activity. In this study, we present an in-situ coating method for applying a zeolitic imidazolate framework (ZIF) onto the surface of fungal hyphae. The asymmetric coordination structure of Fe1-N3P1 was precisely tailored by utilizing the phosphorus source from the fungus and the nitrogen source in the ZIFs. Detailed characterizations and density functional theory calculations revealed that the incorporation of ZIFs not only increased the specific surface area of catalysts, but also facilitated the dispersion of Fe2P nanoparticles into the Fe1-N3P1 center, making the lowest reaction energy barrier and resulting in the best performance for nitrobenzene hydrogenation when compared to the Fe2P nanoparticles and clusters. This research introduces a novel design concept for constructing asymmetric monoatomic configuration based on the inherent characteristics of natural microorganisms and the exogenous porous coordination polymers.

Experimental and Computational Insights Into Organotellurium (IV) Complexes as Potent PfNDH2 Inhibitors: Synthesis, Characterization, and Antimalarial Evaluation

ABSTRACTThe study examines the binding affinities and pharmacological potential of synthesized metal compounds with PfNDH2 in Plasmodium falciparum. So as to identify the combatting agent for malaria, six new organotellurium (IV) complexes (8a–8f) were prepared through a condensation reaction of 3‐methyl‐2‐thiophene carboxaldehyde and p‐nitroaniline. The synthesized compounds were inclusively characterized through physical and spectral techniques signifying a distorted octahedral geometry. The reported complexes were screened for antimalarial and antioxidant activities and analyzed using micro assays and DPPH assays, respectively. Using docking interactions, the research evaluates the binding energies, hydrogen bonds, and steric interactions of various compounds with PfNDH2, aiming to identify promising candidates for antimalarial drug development. Among the compounds, 8f showed the strongest binding affinity, with the lowest binding energy of −135.626 kcal/mol, and diverse hydrogen bonds with the target enzyme. Structure‐based pharmacophore modeling revealed critical interaction profiles and selectivity scores for the compounds, with 8f emerging as a promising candidate. Molecular electrostatic potential (MESP) analysis offered insights into the distribution of electron density within the compounds, influencing their reactivity and potential as antimalarial agents. ADMET analysis highlighted the pharmacokinetic and toxicological profiles of the compounds, revealing critical aspects for optimizing safety and efficacy. Overall, the findings provide valuable information for further development and optimization of potential antimalarial drugs.