Mole Percent Research Articles

(Invited) Oxide Ion Conductivity and Oxide Vacancy Diffusion Coefficient of Stabilized ZrO2 and Doped CeO2 Discussed Based on Classical Defect Chemistry with Particular Focus on Valence State (2+, 3+, and 4+) of Doped Cations

So far tremendous works have been reported on the oxide-ion conductivity of fluorite-type oxides typically stabilized zirconia and doped ceria. It is well known that the oxide-ion conductivity vs. dopant concentration plot shows maximum around 10 mol percent dopant concentration and the maximum conductivity varies with the dopant species. Interests tend to be focused on the higher and the stabler conductivity. For the aim, explorations are made on the dopant survey and the phase stability of the solid solution.Generally, conductivity is considered proportional to the product of carrier concentration and carrier mobility. For the fluorite-type oxide ion conductors, it is considered that carrier is oxygen vacancy, V O ··, and mobility is proportional to oxygen vacancy diffusion coefficient, DV . However, such defect chemical approach to the fluorite-type oxides is not popular. When we assume that the mobility is constant following the classical hypothesis, we cannot explain the conductivity maximum.The author has been trying to discuss the oxide-ion conduction in fluorite-type oxide solid solutions in terms of oxygen vacancy concentration, cV ,and DV .Using the literature data on conductivity and composition relationship, the author has already calculated DV for some compositions of stabilized zirconia and doped ceria as a function of composition. The data have been published in a short review [1] and books [2,3]. However, the published graphical displays were so crowded that the physical meanings seem still unclear.In this presentation, discussion is made on the conductivity of stabilized zirconia and doped ceria in the following order to make clear the characteristic feature of DV with the variation of valence state and chemical species of dopant oxides.1: zirconia base solid solutions 1a: with divalent cation oxides 1b: with trivalent cation oxides2: ceria base solid solutions 2a: with divalent cation oxides 2b: with trivalent cation oxides3: stabilized zirconia – ceria solid solutions 3a: stabilized zirconia base solid compositions 3b: ceria base solid compositions 3c: trivalent cerium formation by partial reductionIt is clarified that DV of fluorite type oxide is affected by the dopant cation not only by different valent but also by the same valent cations.

Designing the major active site of Cu atom for OER via a composite electrocatalyst of Agx@HEO: Experiment and theory

Copper element with low chemical activity is hard to be used as the major active site for oxygen evolution reaction (OER). To improve its OER performance, a specialized structural and chemical environments need be designed. In this work, the composite electrocatalyst of Agn@HEO were synthesized by a simple co-precipitation plus annealing methods. With the aid of the elemental Ag0 atom, part of Cu ions in high entropy oxide (HEO) phases were gradually transferred to the elemental Cu0 atoms and mixed with Ag0 atom for CuAg alloy. This transition evidently altered the chemical environments of Cu element. Thanks to the largest molar percentage of Cu0 atom, the designed Ag1@HEO specimen exhibited the fairly low experimental OER overpotential of 249 (308) mV at the current density of 10 (100) mA cm−2 with the small Tafel slope of 55.2 mV dec-1 and stable electrocatalytic activity. Based on the density functional theory simulation, the theoretical OER overpotential of Cu active site could be adjusted along with the ridges of “volcanic” in both atomic and ionic environments, and achieved the smallest value of 213 mV as the d band center of Cu0 atom had a suitable value near the “volcanic” peak. This design strategy would be adopted to provide an effective enhancement scheme for OER on Cu active site.

Experimental study and comprehensive kinetic modeling of the direct dimethyl ether synthesis on Cu/ZnO/ZrO2 and H-FER-20

In the direct dimethyl ether (DME) synthesis, the combination of Cu/ZnO/ZrO2 (CZZ) and H-FER-20 (FER) has shown high selectivity and productivity for a broad range of CO2/COX ratio. Aiming to understand the behavior of the studied catalyst system under distinct operating conditions, we developed a new 9-parameter kinetic model. The parameters were estimated based on 815 steady-state experiments carried out at several values of pressure (30–54 bar), temperature (190–250 ℃), space-velocity (0.79–4.34 s−1) and inlet gas composition. This broad database was used in the development and validation of a new 9-parameter kinetic model for the direct DME synthesis. The model adequately simulates experiments in several process conditions, with 95% of the simulated points presenting a deviation lower than 20% with respect to the experimental results for outlet DME molar percentage. In addition, it correctly predicts the trends with respect to variations in H2 inlet fraction, which is of high relevance for processes using fluctuating renewable power sources for H2 production. In comparison to state-of-the-art models with more parameters, the new model is significantly more accurate. It benefits from the broad range of validity and elevated number of experimental points, which makes it a reliable model that can be applied for process optimization and scale-up.

Effects of nanoselenium supplementation on lactation performance, nutrient digestion and mammary gland development in dairy cows

The objective of this experiment was to evaluate the influence of nanoselenium (NANO-Se) addition on milk production, milk fatty acid synthesis, the development and metabolism regulation of mammary gland in dairy cows. Forty-eight Holstein dairy cows averaging 720 ± 16.8 kg of body weight, 66.9 ± 3.84 d in milk (dry matter intake [DIM]) and 35.2 ± 1.66 kg/d of milk production were divided into four treatments blocked by DIM and milk yields. Treatments were control group, low-Se (LSe), medium-Se (MSe) and high-Se (HSe) with 0, 0.1, 0.2 and 0.3 mg Se, respectively, from NANO-Se per kg dietary dry matter (DM). Production of energy- and fat-corrected milk (FCM) and milk fat quadratically increased (p < 0.05), while milk lactose yields linearly increased (p < 0.05) with increasing NANO-Se addition. The proportion of saturated fatty acids (SFAs) linearly decreased (p < 0.05), while proportions of monounsaturated fatty acids (MUFAs) linearly increased and polyunsaturated fatty acids (PUFAs) quadratically increased. The digestibility of dietary DM, organic matter (OM), crude protein (CP), neutral detergent fiber (NDF) and acid detergent fiber (ADF) quadratically increased (p < 0.05). Ruminal pH quadratically decreased (p < 0.01), while total VFA linearly increased (p < 0.05) with increasing NANO-Se addition. The acetic to propionic ratio decreased (p < 0.05) linearly due to the unaltered acetic molar percentage and a quadratical increase in propionic molar percentage. The activity of CMCase, xylanase, cellobiase and pectinase increased linearly (p < 0.05) following NANO-Se addition. The activity of α-amylase increased linearly (p < 0.01) with an increase in NANO-Se dosage. Blood glucose, total protein, estradiol, prolactin, IGF-1 and Se linearly increased (p < 0.05), while urea nitrogen concentration quadratically decreased (p = 0.04). Moreover, the addition of Se at 0.3 mg/kg from NANO-Se promoted (p < 0.05) mRNA and protein expression of PPARγ, SREBP1, ACACA, FASN, SCD, CCNA2, CCND1, PCNA, Bcl-2 and the ratios of p-ACACA/ACACA and BCL2/BAX4, but decreased (p < 0.05) mRNA and protein expressions of Bax, Caspase-3 and Caspase-9. The results suggest that milk production and milk fat synthesis increased by NANO-Se addition by stimulating rumen fermentation, nutrients digestion, gene and protein expressions concerned with milk fat synthesis and mammary gland development.

Investigated mechanical, physical parameters and Gamma-Neutron radiation shielding of the rare earth (Er2O3/CeO2) doped barium borate glass: Role of the melting time and temperature

In this study, we aimed to explore the effects of CeO2/Er2O3, melting time, and temperature on the physical, radiation shielding, and mechanical properties of a glass composition. Specifically, we examined a glass composition comprising of 60B2O3-(40-X) BaO-XMO (where MO- Er2O3/CeO2 and X = 0.5,1.0,1.5 mol percentage). To assess the radiation shielding capabilities of the glass structure, we conducted theoretical evaluations including determining the mass Attenuation Coefficients (MAC), Fast Neutron Removal Cross-Section (FNRCS), and Mean Free Path (MFP). Furthermore, the study involved investigating the mechanical properties of borate glasses with CeO2 and Er2O3 doping, specifically examining Young's modulus, Bulk modulus, Shear modulus, and Longitudinal modulus. The obtained results were then compared. In order to determine the radiation shielding parameters, the Phy-X/PSD program and Geant4 simulation were utilized, covering an energy range from 0 to 10 MeV. The results indicate that there is strong agreement between the Phy-X/PSD and Monte Carlo simulation results for MAC values for glass samples. Our research suggests that these glasses have superior radiation shielding capabilities compared to commonly used materials for blocking radiation. This suggests that these glasses have great potential for use as effective shielding materials in radiation protection applications. It was observed that doping 1.5 mol% of Er2O3 in the lowest temperature and the longest time decreased the reflectivity of the gamma rays of the barium borate glass compared to the doping 1.5 mol% of CeO2.

Lipid species profiling of bronchoalveolar lavage fluid cells of horses housed on two different bedding materials

The lipidome of equine BALF cells has not been described. The objectives of this prospective repeated-measures study were to explore the BALF cells’ lipidome in horses and to identify lipids associated with progression or resolution of airway inflammation. BALF cells from 22 horses exposed to two bedding materials (Peat 1—Wood shavings [WS]—Peat 2) were studied by liquid chromatography-tandem mass spectrometry (LC–MS/MS). The effects of bedding on lipid class and species compositions were tested with rmANOVA. Correlations between lipids and cell counts were examined. The BALF cells’ lipidome showed bedding-related differences for molar percentage (mol%) of 60 species. Whole phosphatidylcholine (PC) class and its species PC 32:0 (main molecular species 16:0_16:0) had higher mol% after Peat 2 compared with WS. Phosphatidylinositol 38:4 (main molecular species 18:0_20:4) was higher after WS compared with both peat periods. BALF cell count correlated positively with mol% of the lipid classes phosphatidylserine, sphingomyelin, ceramide, hexosylceramide, and triacylglycerol but negatively with PC. BALF cell count correlated positively with phosphatidylinositol 38:4 mol%. In conclusion, equine BALF cells’ lipid profiles explored with MS-based lipidomics indicated subclinical inflammatory changes after WS. Inflammatory reactions in the cellular lipid species composition were detected although cytological responses indicating inflammation were weak.

Effects of grain processing (cracked vs. steam-flaked) and forage sources (alfalfa hay and wheat straw) as a free-choice provision on growth performance, rumen fermentation, blood metabolites, and behavior of dairy calves

The aim of this study was to investigate the interaction between physical form of starter (PFS) and forage source (FS) with free access to forage on feed intake, growth performance, rumen fermentation, blood metabolites and behavioral traits of dairy calves. A total of 48 7-day-old Holstein calves were randomly assigned to one of four treatments in a 2 × 2 factorial arrangement, with FS [alfalfa hay (AH) and wheat straw (WS)] as free-choice supply and PFS diets (cracked vs. steam-flaked) as main effects. Feeding treatments included (1) starter diet with steam flaked corn (SFC) and free access to AH (SFC-AH), (2) starter diet with SFC and free access to WS (SFC-WS), (3) starter diet with cracked corn (CRC) and free access to AH (CRC-AH) and (4) starter diet with CRC and free access to WS (CRC-WS). The calves were weaned on day 58 and remained in the experiment until day 70. All calves had free access to water and starter feed. The results showed that there was no interaction between PFS and FS in terms of starter intake, forage intake, dry matter intake (DMI), average daily gain (ADG), body weight (BW) or feed efficiency (FE). Calves fed CRC consumed more dry matter, TMR and forage than calves fed SFC diets. Regardless of the PFS diet, weaning weight, total weight and total ADG were higher in calves fed WS, while forage intake was higher in calves fed AH. Calves fed CRC-AH had the lowest rumen pH at day 68 compared to the other groups (except SFC-WS at day 70). An interaction between PFS diets and FS affected rumen proportion of propionate on day 35, since calves, which were fed CRC-AH had the highest molar percentage of propionate than calves fed other diets (except for SF-WS). At day 65, calves fed SFC starter feed had higher plasma glucose concentrations than calves fed CRC. It was found that PFS feed and FS had an interaction effect on BUN at day 65, with calves fed CRC-AH having the highest BUN. Compared to the other groups, calves fed CRC-WS had the highest BHB at day 33 and throughout the period (days 35 and 65). An interaction between PFS diets and FS affected lying time and forage eating time, with CRC-AH calves exhibiting the longest lying time and lowest forage eating time. The time spent on NNOB tended to be longer in SFC-fed calves than in CRC-fed calves, regardless of the forage source. Compared to calves fed SFC, calves fed CRC with high levels of fine particles consumed more dry matter, TMR, and forage while spending less time on NNOB. Furthermore, feeding calves chopped WS instead of AH increased weaning weight, total weight, and total ADG, although forage intake was higher in calves fed AH. In summary, a combination of cracked corn starter with free access to wheat straw appears to provide the best growth outcomes for dairy calves.

Yucca schidigera purpurea-sourced arabinogalactan polysaccharides augments antioxidant capacity facilitating intestinal antioxidant functions

This study isolated and purified a novel homogeneous arabinogalactan polysaccharide from Yucca schidigera extract (YSE), unveiled its unique structure and explored its antioxidant function. Firstly, the antioxidant potential of YSE was demonstrated in piglet trials. A homogeneous polysaccharide with a molecular weight of 24.2 kDa, designated as Yucca schidigera polysaccharide B (YPB), was isolated and purified from YSE. The monosaccharide composition of YPB was Rha, Araf, Galp, and Glcp, whose molar percentages were 2.8 %, 11.6 %, 45.5 %, and 40.0 %, respectively. Methylation analysis combined with 1D and 2D nuclear magnetic resonance showed that YPB was a complex polysaccharide with a main glycosidic linkage pattern of →2)-α-ʟ-Rha-(1 → 3)-β-ᴅ-Galp-(1→3)-β-ᴅ-Galp-(1 → 3)-β-ᴅ-Galp-(1 → 3)-β-ᴅ-Glcp-(1→, and branched Araf and Galp fragments were connected with the main chain through →3,6)-β-ᴅ-Galp-(1→, →3,4)-β-ᴅ-Glcp-(1→, and →2,4)-α-ʟ-Rha-(1→ linkages. Following the in vitro biochemical assays of bioactive components, YPB should be the contributor to the antioxidant activity in YSE. Based on the establishment of oxidative stress model, YPB exhibited strong antioxidant capacity and activated NRF2 pathway, and then provided protection against the damage induced oxidative stress in IPEC-J2 cells and rats. Further analysis with inhibitors found that this antioxidant effect was attributed to its interaction with epidermal growth factor receptor and mannose receptor, and stimulating PI3K/AKT pathway.

Effects of an Hourly Bolus Postruminal Infusion of Flaxseed Oil or Palm Oil on Circulating Fatty Acid Concentrations and Hepatic Expression of Pyruvate Carboxylase and Phosphoenolpyruvate Carboxykinase in Dairy Cattle.

Palmitic (C16:0), α-linolenic acid (C18:3n-3 cis), and propionate regulate bovine pyruvate carboxylase (PC) and phosphoenolpyruvate carboxykinase (PCK1) expression in vitro. The objective of this experiment was to determine the impact of C16:0, C18:3n-3 cis, propionate, and acetate postruminal infusions on hepatic PC and PCK1 expression. We hypothesized that circulating fatty acids alter hepatic PC and PCK1 in lactating dairy cows. Acetate, propionate, palm oil, and flaxseed oil were supplied postruminally to lactating cows (n = 4) using two 4 × 4 Latin square studies. For Experiment 1, cows were infused on an hourly basis with either a bolus of propionate, acetate, or the combination of propionate and palm oil, or acetate and palm oil, and Experiment 2 was similar, but flaxseed oil replaced palm oil. Flaxseed infusions increased plasma concentration and the molar percent of C18:3n-3 cis and decreased C16:0 but did not affect PC or PCK1 expression. Palm infusions did not affect blood metabolites or the hepatic expression of PC or PCK1. The lack of responses to short-chain fatty acid infusions and changes in circulating long-chain fatty acids in mature cattle are not suitable models to study the effects of α-linolenic acid and propionate on bovine PC and PCK1 expression previously observed in vitro.

Effect of higher H2S concentration over CO2 in acid gas mixtures during geosequestration

Decarbonisation of most industrial processes is imperative to achieve climate neutrality. In oil and gas, carbon dioxide (CO2) and natural gas are being discovered together with increasingly higher quantities of hydrogen sulphide (H2S). The negative effects of acid gases (predominantly CO2 and H2S) in that industry mean they have to be separated before both natural gas and petroleum fuels can be classified as safe for transportation and usage. The separated acid gas, usually composed of a higher CO2 volume is stored and utilised in enhanced oil recovery (EOR) or geologically stored (geosequestered) in formations. There are increasingly instances in which higher volume of H2S acid gas mixtures are being discovered and explored. In this work, the effects of a higher mole percentage H2S in an acid gas mixture is investigated using molecular dynamics simulations. The analysis found that it was easier for higher CO2 acid mixtures to reach pressure convergence comparatively. It has also been discovered that higher H2S acid gas mixtures had lower interfacial tension, which makes them more hydrophilic and more miscible with the formation water. The higher H2S acid gas content mixtures also have wider water coverage widths and greater interfacial interactivity between the injected and formation fluids. From the density profiles, H2S gas in the higher H2S acid gas mixture is found to have more influence on the higher H2S acid gas/water injection/sequestration process compared to the effect of CO2 on the higher CO2 acid gas mixture/water. While H2S is slightly more polar than the nonpolar CO2, the carbon of CO2’s ability to form strong dipole–dipole interactions with the oxygen of water increases the CO2's polarity, and this is reflected in the assertion of the primacy of the {text{O}}_{{{text{H}}_{{2}} {text{O}}}} cdots {text{C}}_{{{text{CO}}_{{2}} }} interaction over all other pairs from the radial distribution function in the water/acid gas mixture during geosequestration. This demonstrates also that a reduction in interfacial tension is possible even for hydrophobic phases.

An exact and vigorous kinetic Monte Carlo simulation to determine the properties of bimodal HDPE synthesized with a dual-site metallocene catalyst

A vigorous and progressed Monte Carlo strategy was developed to precisely simulate the ethylene and 1-butene copolymerization within the presence of hydrogen by dual-site metallocene catalyst. The results showed up that the ethylene and 1-butene consumption rates at the second catalyst site were approximately 5 times higher than at the first site, and hydrogen transfer rates at the first catalyst site were over 3 times more rapid than at the second site. It was found that the most elevated molar percentage of 1-butene inside the copolymers synthesized from the second site was around 12% and within the copolymers gotten from the first site was around 2%. At a steady hydrogen concentration, with 8 times increase in the 1-butene concentration within the initial feed, the overall weight average molecular weight (M‾w) and an overall number average molecular weight (M‾n) extended by approximately 50% and 40%, respectively. Besides, at a consistent 1-butene concentration, with 8 times increase in the concentration of hydrogen, M‾w and M‾n diminished by approximately 18% and 22%, separately. Due to the synthesis of two groups of chains with distinct molecular weights, the overall dispersity (Đ) was slightly higher than the dispersity resulting from each catalyst site (1.5–2.1). With increasing 1-butene concentrations, the overall bimodal molecular weight distribution (MWD) widened, and the peak sizes grew smaller and moved towards higher molecular weights. As hydrogen concentration increased, peaks became taller and move toward shorter chain lengths. It was observed that the first site created chain lengths between 102 and 103 while the second site generated chain lengths between 102 and 106. As the concentration of 1-butene was increased in the initial feed, the number of short chain branching per 1000 carbon atoms (SCB/1000C) increased from 10 to 50. Compared to the first site, there were 5 times as many SCBs at the chains produced from the second site. By diminishing the ratio of ethylene to 1-butene, the melt index (MI) tended towards smaller numbers (0.2≤MI≤2). With an increase in the ratio of ethylene to 1-butene and ethylene to hydrogen, the weight fraction of crystals raised from 67.4 to 69.5% and diminished from 71 to 69.5%, respectively. At last, increasing the temperature led to a diminish in molecular weight, a narrowing of the bimodal MWD, an increment within the thickness and weight fraction of crystals, and an increment within the density of HDPE.

Tailoring a correlation between fracture resistance improvement, elastic moduli, mechanical and nuclear radiation shielding properties for sodium-borate glasses through Gallium(III) oxide incorporation

In the event of unanticipated events or emergency situations, such as equipment malfunctions or accidents, it is crucial for radiation shielding materials to preserve their structural integrity. Enhancing the fracture resistance of glasses has a wide range of benefits that extend to safety, durability, cost savings, energy efficiency, environmental considerations, technological innovation, consumer confidence, manufacturing efficiency, and reduced downtime. This research examines the characteristics of sodium-borate glasses with a nominal composition of 25Na2O-xGa2O3-(75-x)B2O3, (where x: 5, 10, 15, 20, 25, 27.5, and 30 mol%). The aim is to enhance fracture resistant qualities and radiation absorption with the addition of Ga2O3 into the glass composition. In addition to elastic moduli and mechanical properties, gamma-ray and fast neutron removal cross section values are determined for each glass sample. In addition to enhancing mechanical characteristics and elastic moduli, the use of Ga2O3 reinforcement has shown notable improvements in the gamma-ray and fast neutron absorption properties of sodium-borate glass samples. The NGB31.4 sample demonstrated the highest level of improvement in gamma-ray and neutron absorption characteristics. For example, the mass attenuation coefficients were calculated as 1.86645 cm2/g, 1.92189 cm2/g, 1.98875 cm2/g, 2.04052 cm2/g, 2.10506 cm2/g, 2.16271 cm2/g, and 2.17266 cm2/g for NGB5, NGB10, NGB15, NGB20, NGB25, NGB30.5, and NGB31.4 at 15 MeV photon energy, respectively. This enhancement was accomplished by incorporating Ga2O3 into the baseline sample at a mole percentage of 31.4 %. Hence, it can be concluded that the incorporation of Ga2O3 into sodium-borate glasses has the potential to serve as a systematic mechanism, leading to enhancements in mechanical strength and radiation absorption characteristics, thereby making these glasses more suitable for their intended applications. Among these samples, the greatest level of integration observed was 31.4 % mole Ga2O3. The lack of ability to examine the behavioral alterations resulting from higher Ga2O3 content in sodium-borate glasses may be regarded as a limitation of the present study. However, it is very advisable to do more research among the scientific community to thoroughly explore the potential impact of Ga2O3 on sodium-borate glasses.

Silica-based silver nanocomposite 80S/Ag as Aggregatibacter actinomycetemcomitans inhibitor and its in vitro bioactivity

Background/purposeAs a commonly-found pathogen in periodontal disease, Aggregatibacter actinomycetemcomitans has been reported with several antibiotic resistance. Thus, to develop an alternative and protective therapy for A. actinomycetemcomitans infections is urgently needed in dentistry. In this study, we sought to synthesize a silica-based material to deliver silver nanoparticles for antibacterial purposes. Also, the bioactivities were examined via analyzing the formation of hydroxyapatite. Materials and methodsThe 80S/Ag powders were prepared by the evaporation-induced self-assembly method, with Si, Ca, P, and Ag composition ratios of 80, 15, 5, and 1/5/10 (mole percentage), respectively. The nitrogen adsorption-desorption isotherms, transmission electron microscope, selected area electron diffraction, and Fourier transform infrared spectroscopy were conducted for textural analyses. The disk diffusion test was carried out against A. actinomycetemcomitans strain ATCC 29523. In vitro bioactivity assessment involved soaking 80S/Ag membrane powders in acellular simulated body fluid. ResultsWe successfully developed a material consisting of Si, Ca, P, and Ag, namely the 80S/Ag. In the antibacterial testing, the 80S/Ag demonstrated antibacterial activity against the commonly-found oral pathogen, A. actinomycetemcomitans, with a long-lasting effect for 168h. The formation of hydroxyapatite in simulated body fluid highlighted the characteristic of dentine remineralization for the 80S/Ag. The increased pH values after immersion in simulated body fluid would help neutralize the acidic oral environment. ConclusionOur results indicate that 80S/Ag possesses remarkable antibacterial properties, hydroxyapatite formation, and increased pH values after immersion in simulated body fluid, supporting the potential therapeutic application of 80S/Ag for treating periodontal disease.

Dynamic Crosslinking of Polyethylene by Hydrogen Bonding Grafted Motifs: A Molecular Dynamics Simulation Study

AbstractThe recyclability of polyethylene‐based is an important social and environmental issue. Dynamic crosslinking of polyethylene by multiple hydrogen bonding motifs provides an opportunity for complete recyclability. This approach is based on producing reversible covalent bonds in the crosslinking polyethylene networks to produce vitrimers. It is employed molecular dynamics simulation to study the effect of mole percent of randomly grafted 1‐(7‐oxo‐7,8‐dihydro‐1,8‐naphthyridin‐2‐yl) poly(ethylene‐co‐[2‐hydroxyethyl methacrylate])s (ODIN‐PEHEMAs), on thermal stability of the vitrimers. The crosslinking nature and dynamics of these grafted polyethylene chains are analyzed focusing on free volume, specific volume, radial distribution function, and mean squared displacement. The addition of hydrogen bonding units increased the free volumes, but the mole percent of side chains is not enough to affect the dynamics of the main chains in vicinity of the glass transition temperature. The simulation results show that for 1.67‐mole percent of randomly grafted ODIN‐PEHEMAs, the mean squared displacement, MSD, dramatically increases in vicinity of 312.5 K, which is in good agreement with the experimental results due to the physical cross‐linking breakage at room temperature. With increasing the mole percent of ODIN (4.33, 8.33, and 10.67 mole percent), the breakage of physical cross‐links shifted to higher temperatures.

Structure regulation induced by adding bismuth nitrate in the MIL-101(Fe) preparation and its effects on adsorption-photocatalytic performance for micro-organic contaminants

Herein, Bi(NO3)3 was innovatively introduced into the preparation process of MIL-101 (Fe), and the induced structural regulation and its impact on the adsorption-photocatalytic performance for micro-organic contaminants (MCs) were investigated systematically. The results show that, when FeCl3 was used as an iron source and Bi(NO3)3 mol percentage reached 45 %, BiOCl/MIL-88B(Fe) composite heterojunction was formed in situ, showing high adsorption (49.5 %) and removal rate (81.8 % and 91.2 %) after 180 min under visible light and UV irradiation for low concentration tetracycline (TC), respectively. The organics adsorbed on the composite surface could be further decomposed. When Fe(NO3)3 was used as the iron source, the introduction of a small amount of Bi(NO3)3 (5 %) contributed to the preparation of MIL-88B(Fe/Bi) in situ and the generation of more surface hydroxyl groups. The adsorption and removal rate of TC under visible light reached 68.9 % and 90.8 %, respectively and the generated by-products were also effectively degraded. The in-situ prepared BiOCl/MIL-88B(Fe) heterojunction could effectively promote the separation of photogenerated carriers and the dark generated ·OH and ·O2− could effectively accelerate the adsorption of pollutants. These results have opened up new ideas for the development of novel porous adsorption-photocatalysis materials with a simple preparation process, high efficiency, low cost, and the ability to effectively overcome the mass transfer resistance of MCs.

Effect of phosphomolybdate anionic redox species on the redox flow polymer electrolyte fuel cell performance

Phosphomolybdate anion [PMo12O40]3– (PMA) is known as one of the candidates for an anode redox mediator for redox flow polymer electrolyte fuel cells (PEFCs). Studies adapting PMA aqueous solutions as mediators for redox flow PEFCs have reported only properties related to the preparation composition and comprehensive systematic studies on the redox component of heteropolyanions are lacking. For example, PMA undergoes hydrolysis and dimerization in an aqueous solution to form heteropolyanions with different molybdenum coordination numbers spontaneously. When PMA is reduced, it receives N electrons to form reduced–PMA (hereafter abbreviated as PMA–[N], NI, II, IV). Thus, it is beneficial to clarify the compositional properties in order to design high–performance anolytes suitable for redox flow PEFCs. In this study, the constituent amounts of PMA redox species were semi–quantitatively determined by 31P NMR measurements. Power generation tests have revealed the effect of redox species of heteropolyanion on the performance of redox flow PEFCs using the reduced PMA as an anolyte. The molar percentages of PMA–[N] species changed during the galvanostatic electrolysis reduction and the current passage test. The power density improved from 0.43 mW cm−2 to 3.52 mW cm−2 by increasing the molar percentages of the PMA–[N] in the aqueous solution.

Phosphatidic acid phosphohydrolase modulates glycerolipid synthesis in Marchantia polymorpha and is crucial for growth under both nutrient-replete and -deficient conditions

Main conclusionThe phosphatidic acid phosphohydrolase of Marchantia polymorpha modulates plastid glycolipid synthesis through the ER pathway and is essential for normal plant development regardless of nutrient availability.Membrane lipid remodeling is one of the strategies plant cells use to secure inorganic phosphate (Pi) for plant growth, but many aspects of the molecular mechanism and its regulation remain unclear. Here we analyzed membrane lipid remodeling using a non-vascular plant, Marchantia polymorpha. The lipid composition and fatty acid profile during Pi starvation in M. polymorpha revealed a decrease in phospholipids and an increase in both galactolipids and betaine lipids. In Arabidopsis thaliana, phosphatidic acid phosphohydrolase (PAH) is involved in phospholipid degradation and is crucial for tolerance to both Pi and nitrogen starvation. We produced two M. polymorpha PAH (MpPAH) knockout mutants (Mppah-1 and Mppah-2) and found that, unlike Arabidopsis mutants, Mppah impaired plant growth with shorter rhizoids compared with wild-type plants even under nutrient-replete conditions. Mutation of MpPAH did not significantly affect the mole percent of each glycerolipid among total membrane glycerolipids from whole plants under both Pi-replete and Pi-deficient conditions. However, the fatty acid composition of monogalactosyldiacylglycerol indicated that the amount of plastid glycolipids produced through the endoplasmic reticulum pathway was suppressed in Mppah mutants. Phospholipids accumulated in the mutants under N starvation. These results reveal that MpPAH modulates plastid glycolipid synthesis through the endoplasmic reticulum pathway more so than what has been observed for Arabidopsis PAH; moreover, unlike Arabidopsis, MpPAH is crucial for M. polymorpha growth regardless of nutrient availability.

Carvacrol-Loaded Phytosomes for Enhanced Wound Healing: Molecular Docking, Formulation, DoE-Aided Optimization, and in vitro/in vivo Evaluation.

Despite recent advances in wound healing products, phytochemicals have been considered promising and attractive alternatives. Carvacrol (CAR), a natural phenolic compound, has been reported to be effective in wound healing. This work endeavored to develop novel CAR-loaded phytosomes for the enhancement of the wound healing process. Molecular docking was performed to compare the affinities of the different types of phospholipids to CAR. Phytosomes were prepared by three methods (thin-film hydration, cosolvency, and salting out) using Lipoid S100 and Phospholipon 90H with three levels of saturation percent (0%, 50%, and 100%), and three levels of phospholipid molar percent (66.67%, 75%, and 80%). The optimization was performed using Design Expert where particle size, polydispersity index, and zeta potential were chosen as dependent variables. The optimized formula (F1) was further investigated regarding entrapment efficiency, TEM, 1H-NMR, FT-IR, DSC, X-RD, in vitro release, ex vivo permeation, and stability. Furthermore, it was incorporated into a hydrogel formulation, and an in vivo study was conducted to investigate the wound-healing properties of F1. F1 was chosen as the optimized formula prepared via the thin-film hydration method with a saturation percent and a phospholipid molar percent of zero and 66.67, respectively. TEM revealed the spherical shape of phytosomal vesicles with uniform size, while the results of 1H-NMR, FT-IR, DSC, and X-RD confirmed the formation of the phytosomal complex. F1 demonstrated a higher in vitro release and a slower permeation than free CAR. The wound area of F1-treated animals showed a marked reduction associated with a high degree of collagen fiber deposition and enhanced cellular proliferation. F1 can be considered as a promising remedy for the enhancement of wound healing and hence it would be hoped to undergo further investigation.

Optical, thermal and gamma ray attenuation characteristics of tungsten oxide modified: B2O3–SrCO3–TeO2–ZnO glass series

The glass series modified by tungsten oxide was created using the compounds (75-x) B2O3– 10SrCO3– 8TeO2– 7ZnO - xWO3, where x = 0, 1, 5, 10, 22, 27, 34, and 40% mole percentage. A UV–visible spectrophotometer and thermogravimetric-differential thermal analysis (TG-DTA) methods were employed to characterize the specimen's optical and phase transition attributes, respectively. The mass-attenuation coefficient (AC) of all created glasses from BSTZW0 to BSTZ7 was estimated using Geant4 code from 0.05 to 3 MeV and compared to the XCOM software results, with a relative difference of less than 2% between the two results. The increase of WO3 percentage lead to an increase in the Linear-AC at each studied energy, and this is mainly due to the fact that the higher the percentage of WO3 in the glass increases its density which causes an increase in the Linear-AC, so an energy of 0.06 MeV, as an example, the values of the Linear-AC was 4.009, 4.509, 5.442, 6812, 8.564, 9.856, 10.999 and 11.628 cm−1 form BSTZW0 too BSTZW7, respectively. The Half-VL (value layer), Mean-FP (free path), Tenth-VL, and Radiation attenuation performance (RAP) were also calculated for the current BSTZW-glass samples and revealed that BSTZW7 had the best gamma ray attenuation performance at all discussed energies when compared to other studied glass samples.

Structural characterization, antioxidant and antimicrobial activities of polysaccharide from Akebia trifoliata (Thunb.) Koidz stem

Polysaccharides have a variety of beneficial pharmacological impact on human health. Akebia trifoliata (Thunb.) Koidz. has promising development prospects as a food resource with medicinal value. The aim of this study was to investigate the structural characterization, antioxidant, and antibacterial properties of A. trifoliata (Thunb.) Koidz polysaccharides (ATKPs). ATKP-II was purified from ATKP by DEAE-cellulose column with NaCl solution as eluent. ATKP and ATKP-II structures were characterized by high performance gel permeation chromatography, gas chromatography, ultraviolet-visible, Fourier transform infrared spectroscopy, thermogravimetry analysis and scanning electron microscopy. ATKP and ATKP-II were primarily composed of rhamnose, arabinose, xylose, mannose, glucose, and galactose in a molar percent of 1.6: 22.1: 3.6: 6.3: 55.7: 10.7, and 0.5: 22.1: 3.7: 10.2: 42.1: 21.4, respectively. Their structure may contain β-D-glucopyranose. The thermogravimetry analysis showed that ATKP and ATKP-II have good thermal stability at 230 °C and 200 °C, respectively. ATKP had the best antioxidant activities for 2, 2-diphenyl-1-picrylhydrazyl, hydroxyl, and superoxide free radical scavenging activities in vitro, and reducing ability than that of the purified polysaccharides. Moreover, ATKP was demonstrated an appreciable in vitro antibacterial activity, against Staphylococcus aureus, Bacillus subtilis, Salmonella, Penicillium italicum, Rhizopus and Aspergillus niger, but showed no activity against Escherichia coli and Saccharomycetes. These results demonstrated that ATKP displayed excellent antioxidant and antibacterial activities. This study provides a basis for the development and utilization in ATKP.