Preferred Sites Research Articles

Effects of N, O, S on generalized stacking fault energies and dislocation movements in γ-Ni and γ′-Ni3Al

The effects of interstitial atoms (N, O and S) on generalized stacking fault energies in the γ-Ni and γ′-Ni3Al with were systematically elucidated by first-principles calculations. N, O and S atoms had the preference for octahedral interstitial sites in γ phase. N and S atoms had the preference for octahedral interstitial sites with 6Ni atoms in γ′ phase, while O atom had the preference for octahedral interstitial sites with 2Al4Ni atoms. With the adopted atoms, the intrinsic stacking fault energy in γ phase was decreased and the anti-phase boundary energy in γ′ phase was increased, which were attributed to the charge redistribution between the adopted atoms and neighbouring Ni atoms. The addition of N, S, especially O, hindered the extended dislocation movement and enhanced its formation probability. The addition of O and S atoms significantly enhanced the formation probability of Kear-Wilsdorf dislocation lock in γ′ phase, while the addition of N slightly reduced it.

Microbial diversity and biogeography across gastrointestinal tracts of Takifugu pufferfish revealed by full-length 16S amplicon sequencing

Fish, which are vital for both aquatic ecosystem functionality and global food supply, rely heavily on their gastrointestinal tract (GIT) microbiota for the digestion that underpins their growth and health. Takifugu pufferfish, which are an example of species evolved through adaptive radiation, possess a GIT that is specialized for antipredator defense and gluttonous feeding behaviors, offering a unique model to explore the effects of GIT compartmentalization and host genetics on gut microbial communities. Here we compiled 78 full and partial-length 16S rRNA amplicon datasets across three anteroposteriorly distinct intestinal sites in a cohort of cohabitating artificial hybrid and purebred Takifugu pufferfishes. Our findings reveal a compositional and functional biogeography of pufferfish gut microbiota along the GIT and between host genetics. Additionally, the differential abundance of specific amplicon sequence variants and their correlation with host genetic backgrounds and intestinal sections highlight the role of environmental filtering in shaping microbial communities, with certain bacterial taxa exhibiting strong preferences for particular intestinal sites or genetic backgrounds, suggesting potential localized adaptation or functional specialization. This study enhances our understanding of the intricate interplay between host genetics, gut anatomy, and microbiota in fish, underscoring the importance of detailed microbial profiling in conservation efforts and aquaculture practices, and emphasizing the necessity of integrating full-length 16S rRNA sequencing with partial-length datasets to comprehensively understand microbial diversity and function, paving the way for improved fish health management and sustainable aquaculture strategies.

Understanding the Adsorption Kinetics of Acetone in Humid Activated Carbons: Perspectives from Adsorption-Breakthrough Experiments and Molecular Simulations.

The presence of water vapor influences the adsorption equilibrium and kinetics of volatile organic compounds (VOCs) in porous materials. By combination of breakthrough experiments and molecular simulations, the competitive adsorption mechanisms of water vapor and acetone on activated carbon with different textures and surface chemical properties at different humidity levels were investigated. Adsorption capacity decreases with increasing relative humidity owing to the formation of preferential adsorption sites between water and the activated carbon surface, while the adsorption rate initially increases and then decreases with increasing relative humidity. Experimental and simulation results revealed that the existence of a small amount of water changed the pore size distributions of activated carbon, thereby promoting the diffusion of acetone molecules. As the relative humidity increased, a portion of the acetone dissolved in water, resulting in a reduction in the adsorption rate. The response of different functional groups to relative humidity was further clarified by molecular simulation. Activated carbons with a high electrostatic interaction with acetone were less affected by humidity and thus exhibit greater potential as adsorbents.

Microstructure evolution and fracture characteristics of GH4079 superalloy during high-temperature tensile process

An investigation of the thermal deformation characteristics and fracture mechanisms of the GH4079 superalloy was conducted through a series of hot tensile experiments conducted across a range of strain rates (from 0.01 s−1 to 1 s−1) and temperatures (from 970 °C to 1160 °C). The impact of MC carbides on the thermal deformation characteristics and dynamic recrystallization (DRX) of GH4079 superalloys, which are known for their challenging deformability, was analyzed to provide insights into enhancing the thermal workability of these formidable superalloys. The results suggest that DRX consistently preferentially occurs near MC carbides. The MC carbide plays a nucleation role in the particle-induced dynamic recrystallization mechanism, as determined via EBSD analysis. In addition, the primary grain boundary is the preferred nucleation site for DRX initiation. The promotion of DRX within the GH4079 alloy is considerably facilitated by the increased stored energy and nucleation site density resulting from the larger and more numerous carbides present at the grain boundaries. Moreover, the presence of carbides leads to uncoordinated deformation of the alloy during tensile deformation, which is also the induction factor of alloy cracking. With increasing strain rates and temperatures, the window of control over the hot deformation structure of the alloy diminishes. During the high-temperature deformation process of the GH4079 alloy, it is necessary to control the temperature within the range of approximately 1120 °C–1140 °C and the strain rate within the range of 0.1 s−1 to 1 s−1 to obtain a fine and uniform grain structure, delay material failure, and thus enhance the thermal processing performance of the material.

Sodium dodecyl sulfate rearranges the conformation of transferrin and attenuates its iron-binding capacity

Sodium dodecyl sulfate (SDS), an anionic surfactant used in many cleaning and hygiene products, is known for its dermal and respiratory toxicity. However, how this surfactant influences the iron dynamics within the body and the mechanism is unknown. We explored the interaction between SDS and human transferrin (HTF), focusing on the effects on iron-binding capacity and structural changes. Results revealed that SDS exposure led to a significant release of iron from HTF in a dose-dependent manner, changing its structure and reducing the iron-binding ability. Spectroscopic analyses showed that the protein secondary structure and skeleton, as well as the micro-environment of aromatic amino acids of HTF, were destroyed after SDS binding. Isothermal titration calorimetry (ITC) results (ΔG, ΔS, and ΔH were −40.1 kcal·mol−1, 0.16 kcal·mol−1·K-1, and 10.1 kcal·mol−1, respectively) indicated a spontaneous and hydrophobic interaction with one strong binding site. Molecular docking identified the preferred binding sites, emphasizing hydrophobic forces (with the hydrophobic tail) and hydrogen bonds (with the hydrophilic head) as the primary driving forces, which aligns with the ITC results. Overall, this comprehensive analysis sheds light on the intricate interplay between SDS and HTF, providing insights into potential health risks associated with SDS exposure.

Therapeutic Porphyrin “Hemin” Binds and Unfolds Hen Egg White Lysozyme: Experimental and In Silico Approaches to Study the Interaction

AbstractHemin is an important iron‐containing porphyrin that has important therapeutic properties to control the symptoms of porphyria attacks that include pain, high blood pressure, rapid heartbeat, mental changes, and so forth. Lysozyme has many applications, which include from therapeutic to preservation of foods. The interaction of hemin with an important model protein, hen egg white lysozyme (HEWL), has been observed in this study through hybrid in silico with biophysical studies. There was a strong 1:1 cooperative binding between hemin and HEWL, which was revealed from the strong quenching of the latter by the former. The binding was favored by the decrease in temperature, which is due to the involvement of static type of quenching mechanism in the interaction. Experimental analyses suggested that the major forces involved in the binding were polar ones, and there was an efficient energy transfer from the fluorophore to the ligand. The combination of far‐UV CD spectroscopy and Rayleigh light scattering experiments established that hemin has the strong tendency to unfold HEWL. An extensive molecular docking investigation involving 2000 docking runs recognized the preferred binding site of hemin within HEWL, and also suggested that apart from the polar forces, hydrophobic interactions have also played an important role in the binding.

Screening Transition-Metal-Incorporated β-AgVO3 for Augmented Oxygen Reduction Activity.

Exploring cost-effective alternatives to Pt-based catalysts for the oxygen reduction reaction (ORR) in fuel cells is crucial for their large-scale deployment in green energy applications. Silver vanadate (AgVO3) is a well-studied material for photocatalytic applications. Here, we investigate the electrocatalytic ORR activity of the thermodynamically stable β phase of AgVO3 through computational modeling based on DFT. It is found that β-AgVO3 exhibits weak catalytic activity for the ORR, with vanadium being the preferable active site. Incorporating single atoms of transition metals at surface-level vacancies in β-AgVO3 significantly modifies the ORR activity. We study the scaling of free energy changes for the ORR intermediates *OOH, *OH, and *O for various transition metals incorporated, which leads to an optimal overpotential for the system. The optimal overpotential thus obtained is remarkably lower than that of pristine β-AgVO3. For the transition metal atoms we consider here, Co-incorporated β-AgVO3 exhibits the best ORR catalytic activity due to its optimal binding of ORR species to the vanadium site. It is also observed that some of the transition metals considered like Re, Rh, Os, or Mn show weak activity, either due to strong or weak binding. Analysis of the electronic structure of the adsorbate-catalyst interface shows a strong correlation between optimal activity and evolution of midgap states in β-AgVO3, due to transition metal incorporation. Our study concludes that the ORR activity of a stable mixed transition metal oxide like β-AgVO3 can be enhanced with a minimal loading of transition metals, which could help in developing a novel series of ORR catalysts.

Hemoglobin targeting potential of aminocarb pesticide: Investigation into dynamics, conformational stability, and energetics in solvent environment

Aminocarb (AMC), a carbamate pesticide, due to its prevalent usage exhibits increased accumulation in the environment affecting both insects and humans. It enters the human body via food grains and be transported through bloodstream. AMC's chemical structure, containing specific molecular frameworks and functional groups, enables it to bind with proteins like albumin and hemoglobin. Given that molecules with similar architecture are known to bind with hemoglobin, we aimed to explore Aminocarb's binding capability and the potential mechanism or mode of its interaction with hemoglobin. Hb being a tetramer with a profound interface between amino acid chains offers multiple binding sites. It is therefore important to investigate the structural aspects of binding of AMC by employing various spectroscopic and in-silico methods. The surface of the α1 chain near the α1β2 interface emerges as the preferred binding site for AMC, primarily due to its conformational restrictions. In its bound state, AMC tends to maintain a relaxed conformation, closely resembling its globally optimized geometry, and resides in close proximity to the α1 chain via multiple hydrophobic contacts and water bridge as observed in molecular dynamics (MD) simulations. Fluorescence quenching experiments showed moderate binding strength (7.7 × 10⁴ L M⁻1 at 288 K, 7.8 × 10⁴ L M⁻1 at 298 K, 7.9 × 10⁴ L M⁻1 at 308 K) and spontaneous binding, driven by hydrophobic and van der Waals interactions, as indicated by enthalpy (0.80–0.91 kJ mol⁻1), entropy (0.0970–0.0974 kJ mol⁻1), and Gibbs free energy (−27.13 to - 29.08 kJ mol⁻1). Circular dichroism experiments reveal no major structural changes in Hb. Quantum chemical calculations and MD simulations reveal conformation-dependent energy differences, enhancing our understanding of AMC's binding mechanism to Hb.

Usefulness of using the superficial temporal pedicle as the recipient site for microvascular anastomosis in facial reconstruction: A retrospective study of 94 cases

In cranio-cervico-facial reconstructive surgery, it is accepted that the use of free flaps is the treatment of choice. The multiple antecedents can place the surgeon in situations of vascular deserts. The aim of our study is to report and analyse our experience of the use of temporal vessels in primary and secondary reconstructive surgery. A retrospective study was conducted between 01/01/2010 and 31/03/2023. Patients who underwent cranio-cervico-facial reconstruction using free flaps, with use of the superficial temporal pedicle as the recipient site for the vascular anastomosis were included. Early and late complication and failure rates were analysed according to type of reconstruction, location and risk factors for free flap failure. A total of 94 patients underwent craniocervical-facial reconstruction using a free flap anastomosed to the superficial temporal pedicle (in primary or secondary situations). Ten patients underwent reconstruction of the upper third, 58 the middle third and 26 the lower third. With an overall complication rate of 28.7% (21.3% minor complications and 7.4% major complications). Our study proves the reliability of the superficial temporal pedicle, both in the primary situation (with a success rate of 93.9%) and in the secondary situation (with a success rate of 89.3%), as well as its versatility whatever the cranio-cervico-facial level to be reconstructed. This study demonstrates the value of preserving the superficial temporal pedicle in craniofacial reconstruction surgery. This is because it is a preferred recipient site for reconstructions of the upper and middle thirds in the primary situation or in the event of recourse.

JCMT 850 μm Continuum Observations of Density Structures in the G35 Molecular Complex

Filaments are believed to play a key role in high-mass star formation. We present a systematic study of the filaments and their hosting clumps in the G35 molecular complex using James Clerk Maxwell Telescope SCUBA-2 850 μm continuum data. We identified five clouds in the complex and 91 filaments within them, some of which form 10 hub–filament systems (HFSs), each with at least three hub-composing filaments. We also compiled a catalog of 350 dense clumps, 183 of which are associated with the filaments. We investigated the physical properties of the filaments and clumps, such as mass, density, and size, and their relation to star formation. We find that the global mass–length trend of the filaments is consistent with a turbulent origin, while the hub-composing filaments of high line masses (m l > 230 M ⊙ pc−1) in HFSs deviate from this relation, possibly due to feedback from massive star formation. We also find that the most massive and densest clumps (R > 0.2 pc, M > 35 M ⊙, Σ > 0.05 g cm−2) are located in the filaments and in the hubs of HFSs, with the latter bearing a higher probability of the occurrence of high-mass star-forming signatures, highlighting the preferential sites of HFSs for high-mass star formation. We do not find significant variation in the clump mass surface density across different evolutionary environments of the clouds, which may reflect the balance between mass accretion and stellar feedback.

Unveiling riverine N2O dynamics along urbanization gradients by integrating hydrological, biogeochemical and microbial processes

Human-disturbed rivers are globally significant sources of atmospheric nitrous oxide (N2O). Yet, the underlying mechanisms of urbanization impact on riverine N2O dynamics are not well understood. This study unveiled the effects of urbanization on N2O dynamics by integrating hydrological, biogeochemical and microbial processes in a river with various urbanization intensities. Riverine NO3− concentration enhanced with increasing urban land percentage, primarily because of the increased proportional contribution of sewage & manure source. The 15N site preference and relevant isotopic evidences revealed that the proportion of denitrification derived N2O increased from 60% to 76%, with the urban land percentage increasing from < 5% to > 22%, which was caused by decreases in flow velocity and dissolved oxygen saturation, increases in NO3− concentration and N2O-denitrifying genes. The non-negligible contribution of nitrification to N2O production (∼ 40%) in lower-urbanized river stretches may be attributed to aerobic conditions and lower impermeable riparian zone facilitating the occurrence of in-river nitrification and the access of in-soil nitrification to river. Urbanization-mediated decreases in flow velocity and dissolved oxygen and increases in nitrogen availability and denitrification process resulted in an increase in N2O concentration and flux, with N2O concentration approximately four times higher in higher-urbanized river reaches (50.7 ± 26.3 nmol/L) than in lower-urbanized river reaches (14.4 ± 2.5 nmol/L). In addition, increased proportional contribution of sewage & manure source also provides the possibility for exogenous N2O inputs with urban expansion. These findings contribute to deepening our understanding of how urbanization drives N2O dynamics in river systems.

Influence of doping elements X (X= Hf, Zr, Y, Re, Pd, Ir) on the structural stability and tension property of α-Al2O3/PtAl2-S interfaces

Pt-Al coatings are promising materials for protective materials for turbine blades in new-generation aero-engines. Therefore, it is worth noting that the interface stability and tension property between Pt-Al and the oxide layer, prolonging coating service time. However, systematic studies of doping elements effects on interface adhesion of α-Al2O3/PtAl2 with and without impurity S are still lacking. In this paper, the site preference of the six elements (Hf, Zr, Y, Re, Pd, and Ir) in the PtAl2 alloy, effects of doping elements on the interface adhesion and tension properties of the α-Al2O3/PtAl2-S interface are further explored, performing the first-principles calculation method. Considering comprehensively, Y doping has an excellent enhancement effect on the static interface adhesion and dynamic tensile strength, regardless of whether impurity element S exists in the α-Al2O3/PtAl2 interface. This study will provide necessary theoretical guidance for the composition design of Pt-Al coating and the research of new metal protective coating materials.

Ecological Adjustments and Behavioural Patterns of the European Badger in North-Western Italy

The European badger is a highly adaptable species, inhabiting a range of environments across Europe, from woodlands to urban areas, with its behaviour influenced by environmental conditions and human activities. This study examines the badger feeding habits, patterns of diel activity, and sett site choice in north-western Italy, assessing how landscape composition affects these behaviours. We conducted our research across seven study areas in northern Italy from December 2020 to November 2022, utilising camera trapping, faeces analysis, and sett surveys. Our findings revealed significant dietary variation, with earthworms being the primary food source in natural landscapes, while fleshy fruits being consumed especially in mixed and heavily modified landscapes, up to constitute the staple of the diet in one agricultural area. Badgers were found to be nocturnal, primarily active between sunset and sunrise. Setts varied considerably in structure and location, with a preference for natural grounds over human-made structures; key factors influencing sett site choice included slope, exposure, and vegetation cover. This study underscores the European badger’s remarkable adaptability, illustrating how its diet, activity patterns, and sett site preferences are shaped by a complex interplay of factors, allowing the species to thrive in both pristine and modified environments across northern Italy.

Synthesis of new multi-functionalized Schiff base derivatives based on vanillic acid: Antimicrobial activity, photophysical, DFT calculations and in-silico study

The paper reports the synthesis of novel multi-functional Schiff base derivatives (S1-S7) via Steglich esterification, thoroughly characterized by standard spectroscopic methods (1H NMR, 13C NMR, FT-IR and Mass spectrometry) and elemental analysis technique. Density Functional Theory calculations (including FMOs’, MEP, IR and UV–Visible), photophysical, molecular docking simulations, and in-vitro antimicrobial assays were employed to study the structure and reactivity of synthesized compounds. The study highlights significant antimicrobial activity of certain derivatives, which aligns with computational predictions. UV–Visible study identifies various transitions like π→π*, n→π* occurring in the system aligning with the theoretical absorption spectra. Biological studies reveal that compounds S1, S2 and S5 exhibit significant potency for antimicrobial investigation correlating with the computational study. Further, the calculated HOMO-LUMO band gap for S1-S7 molecules (3.29 eV) suggest their insulating nature. Notably, MEP study shows negative electrostatic potential near nitro group and the positive potential near alkyl groups indicating preferable site for electrophilic and nucleophilic attack, respectively. Moreover, molecular docking was implemented to computationally screen the multi-functionalized Schiff base along with molecular dynamics simulation including MM-PBSA energy calculation in order to discover the reasonable physiological significance ensuring stability of binding interactions of relevant molecules.

Leveraging the Aggregated Protein Dye YAT2150 for Malaria Chemotherapy.

Background/Objectives: YAT2150 is a first-in-class antiplasmodial compound that has been recently proposed as a new interesting drug for malaria therapy. Methods/Results: The fluorescence of YAT2150 rapidly increases upon its entry into Plasmodium, a property that can be of use for the design of highly sensitive diagnostic approaches. YAT2150 blocks the in vitro development of the ookinete stage of Plasmodium and, when added to an infected blood meal, inhibits oocyst formation in the mosquito. Thus, the compound could possibly contribute to future transmission-blocking antimalarial strategies. Cell influx/efflux studies in Caco-2 cells suggest that YAT2150 is internalized by endocytosis and also through the OATP2B1 transporter, whereas its main export route would be via OSTα. YAT2150 has an overall favorable drug metabolism and pharmacokinetics profile, and its moderate cytotoxicity can be significantly reduced upon encapsulation in immunoliposomes, which leads to a dramatic increase in the drug selectivity index to values close to 1000. Although YAT2150 binds amyloid-forming peptides, its in vitro fluorescence emission is stronger upon association with peptides that form amorphous aggregates, suggesting that regions enriched in unstructured proteins are the preferential binding sites of the drug inside Plasmodium cells. The reduction of protein aggregation in the parasite after YAT2150 treatment, which has been suggested to be directly related to the drug's mode of action, is also observed following treatment with quinoline antimalarials like chloroquine and primaquine. Conclusions: Altogether, the data presented here indicate that YAT2150 can represent the spearhead of a new family of compounds for malaria diagnosis and therapy due to its presumed novel mode of action based on the interaction with functional protein aggregates in the pathogen.

Structural consideration on Eu2+ distribution inside glaserite-type Na(Ba, Sr)PO4: Eu2+ phosphor: High-intensity and broadband emission consisting of three overlapping Eu2+ emission bands

Glaserite-type NaBaPO4: Eu2+ phosphor has attracted considerable attention because of the intense blue emission. Although this emission was discussed under the assumption that Eu2+ ions were distributed only in A- and B-sites of the crystal structure, this assumption has proved inconsistent with previous results and hindered the quantitative evaluation of the emission. This study aims to quantitatively interpret the emission characteristics in Eu2+-activated Na(Ba, Sr)PO4 solid solutions by tracking spectroscopic changes resulting from the modifications in the crystal structure when Ba2+ in NaBaPO4 is replaced by Sr2+. The broadband emission observed in Na(Ba, Sr)PO4: Eu2+ consists of three partially overlapping bands. Electron spin resonance (ESR) spectroscopy reveals that the three bands correspond to 4f65 d1-4f7 interconfigurational electron transitions in crystallographically distinct three Eu2+. The distribution in three sites has not been observed in M3MgSi2O8 or A2MMgP2O8 (A: Li, Na, M: Ba, Ca, Sr), and specific to NaBaPO4 host. Because the emission wavelengths of the three Eu2+ ions are close, NaBaPO4: Eu2+ exhibits a high resultant emission intensity. Based on the Eu2+’s preference for sites with high Sr2+ occupancy, Eu2+ distribution and the associated Na(Ba, Sr)PO4: Eu2+ emission color can be tailored through Ba2+/Sr2+ replacement. The structure-emission relationship revealed in this study provides valuable insights for designing high-luminous-efficiency in glaserite-type phosphors.

Vibrio cholerae CsrA controls ToxR levels by increasing the stability and translation of toxR mRNA.

Vibrio cholerae is uniquely adapted to life in marine environments as well as in the human intestinal tract. Global regulators such as CsrA, which help translate environmental cues into an appropriate cellular response, are critical for switching between these distinct environments. Understanding the pathways involved in relaying environmental signals is essential for understanding both the environmental persistence and the intestinal pathogenesis of this devastating human pathogen. In this study, we demonstrate that CsrA directly regulates synthesis of ToxR, a key virulence factor of V. cholerae . Under conditions favoring high levels of active CsrA in the cell, such as in the presence of particular amino acids, CsrA increases ToxR protein levels by binding to the toxR transcript and enhancing both its stability and translation. By responding to nutrient availability, CsrA is perfectly poised to activate the virulence gene regulatory cascade at the preferred site of colonization, the nutrient-rich small intestinal mucosa.

In-situ observation of irradiation-induced amorphization on fluorapatites doped with REEs (REE = La, Nd, Sm, Tb, Er, and Lu) of various ionic radii

The immobilization of nuclear waste containing various actinides requires the actinide host phases to maintain long-term stability under alpha decay damage. In this study, the irradiation resistance to amorphization of fluorapatite compounds with the formula of Ca9REE(PO4)5(SiO4)F2 (REE: rare earth element, REE = La, Nd, Sm, Tb, Er, and Lu) were investigated, where REEs3+ with decreased ionic radii were used to simulate actinides in immobilization wastes. In-situ 800 keV Kr2+ irradiation was performed with varying temperatures. The critical amorphization temperature, Tc, for these apatites were found to be 513.8, 503.7, 494.1, 493.7, 483.1 and 460.9 K, respectively. Tc shows a distinct decreasing trend with the decrease of ionic radii of doped REEs3+, indicating enhanced irradiation resistance. The selected REEs exhibited increasing electronegativity, which correlated with an increase in bonding ionic properties. This trend is unfavourable for the formation of a covalent network, thereby enhancing irradiation resistance. Besides, the decreased ionic radii of doped REEs3+ enhanced the migration and diffusion rates of smaller REE3+ after the collision cascade process. Additionally, the dopant REEs3+ showed a significant preference for CaⅡ sites. This preference decreased as the ionic radius of doped REE3+ and reduced the average ionic radius of CaⅠ sites. Consequently, the one-dimensional channel in apatite became larger, facilitating the rearrangement of F− ion. This study investigated the irradiation-induced amorphization of REE-silicon doped fluorapatites and the results highlighted the importance of composition of immobilization materials on irradiation performance.

Toughening of a vacuum diffusion-bonded heterostructured AZ31/WE94/AZ31 alloy by interfacial reinforcement

Heterostructured materials have recently attracted extensive attentions from the materials community due to their superior combination of strength and ductility as compared to the conventional homogeneous counterparts. In the present study, the laminate AZ31/WE94/AZ31 Mg alloy was produced by vacuum diffusion bonding. The post annealing was carried out to improve the mechanical properties of the heterostructured Mg alloy. It is found the elemental diffusion and formation of interfacial phases enhance the interface bonding strength, thereby improving the comprehensive mechanical properties. The laminate sample annealed at 470 °C for 12 h shows a superior mechanical properties with a yield strength, ultimate tensile strength, and elongation of 158 MPa, 212 MPa and 12.9%, respectively. The higher annealing temperature leads to the growth of interfacial phase, which provides preferential nucleation sites for crack initiation and weakens the tensile properties.

Comprehensive analysis of lignin dimer dissolution microscopic mechanism in different aromatic-based deep eutectic solvent

Aromatic-based deep eutectic solvent (DES) is a novel kind of DES that can dissolve lignin efficiently. Density functional (DFT) calculation, molecular dynamics (MD) simulation and multivariate analysis were used to investigate the interaction mechanism of five aromatic-based DES on two lignin dimer models. The effects of dissolution temperature and the type of aromatic hydrogen bond donor (HBD) on the breaking bonds between β-O-4 and 5–5 substructural units or interacting with different functional groups on lignin were investigated. With the introduction of DES, the electrostatic interaction between Cl- and lignin was obvious, while the van der Waals interaction between HBD, Ch+ and lignin was obvious. Among all the aromatic-based DES, choline chloride/p-hydroxybenzoic acid (ChCl/PB) is considered to have efficient dissolution effect. In the process of lignin dissolution, γ-OH was the preferred site for PB and Cl- acting on the lignin dimer (β-O-4), and the proportion of hydrogen bonding with γ-OH is 40 %. It was distributed around the lignin dimer (β-O-4) at 0.28–0.32 nm, and the total interaction energy was −4041.1452 kJ/mol. This study provided novel insights and theoretical basis for the preparation of renewable DES using aromatic components.