In order to deal with cadmium (Cd(II)) pollution, three modified biochar materials: alkaline treatment of biochar (BC-NaOH), KMnO4 impregnation of biochar (BC-MnOx) and FeCl3 magnetic treatment of ...biochar (BC-FeOx), were investigated. Nitrogen adsorption-desorption isotherms, Fourier transform infrared spectroscopy (FTIR), Boehm titration, and scanning electron microscopy (SEM) were used to determine the characteristics of adsorbents and explore the main adsorption mechanism. The results show that manganese oxide particles are carried successfully within the biochar, contributing to micropore creation, boosting specific surface area and forming innersphere complexes with oxygen-containing groups, while also increasing the number of oxygen-containing groups. The adsorption sites created by the loaded manganese oxide, rather than specific surface areas, play the most important roles in cadmium adsorption. Batch adsorption experiments demonstrate a Langmuir model fit for Cd(II), and BC-MnOx provided the highest sorption capacity (81.10 mg g−1). The sorption kinetics of Cd(II) on adsorbents follows pseudo-second-order kinetics and the adsorption rate of the BC-MnOx material was the highest (14.46 g (mg·h)−1). Therefore, biochar modification methods involving KMnO4 impregnation may provide effective ways of enhancing Cd(II) removal from aqueous solutions.
•NaOH-treated, MnOx-loaded, and magnetic biochars were compared for Cd(II) sorption.•MnOx-biochar composite showed the highest sorption capacity for Cd(II) in solution.•MnOx-loaded biochar composite markedly changed surface areas and pore volumes.•Oxygen-containing groups were noticeably increased in MnOx-biochar composite.•Cation-exchange and cation-π bonding are main mechanisms in MnOx-biochar composite.
Ulinastatin (UTI) is a broad-spectrum serine protease inhibitor isolated and purified from human urine with strong anti-inflammatory and cytoprotective actions, which is widely used for the treatment ...of various diseases, such as pancreatitis and sepsis. Although the therapeutic effects of UTI are reported to be associated with a variety of mechanisms, the signaling pathways mediating the anti-inflammatory action of UTI remain to be elucidated. In the present study we carried out a systematic study on the anti-inflammatory and anti-oxidative mechanisms of UTI and their relationships in LPS-treated RAW264.7 cells. Pretreatment with UTI (1000 and 5000 U/mL) dose-dependently decreased the mRNA levels of pro-inflammatory cytokines (IL-1β, IL-6, TNF-α, iNOS) and upregulated anti-inflammatory cytokines (IL-10 and TGF-β1) in LPS-treated RAW264.7 cells. UTI pretreatment significantly inhibited the nuclear translocation of NF-κB by preventing the degradation of IκB-α. UTI pretreatment only markedly inhibited the phosphorylation of JNK at Thr183, but it did not affect the phosphorylation of JNK at Tyr185, ERK-1/2 and p38 MAPK; JNK was found to function upstream of the IκB-α/NF-κB signaling pathway. Furthermore, UTI pretreatment significantly suppressed LPS-induced ROS production by activating PI3K/Akt pathways and the nuclear translocation of Nrf2 via promotion of p62-associated Keap1 degradation. However, JNK was not involved in mediating the anti-oxidative stress effects of UTI. In summary, this study shows that UTI exerts both anti-inflammatory and anti-oxidative effects by targeting the JNK/NF-κB and PI3K/Akt/Nrf2 pathways.
Monolayer molybdenum disulfide (MoS2), a new two-dimensional material beyond graphene, has attracted tremendous attention recently. Its applications in nanoelectronic and thermoelectric devices ...usually require manipulating the thermal transport properties. Using nonequilibrium molecular dynamics simulations, we investigated the effects of lattice defects and mechanical strain on the thermal conductivity of MoS2. We found that the thermal conductivity of monolayer MoS2 can be effectively tuned by introducing even a small amount of lattice defects. For example, a 0.5% concentration of mono-Mo vacancies is able to reduce the thermal conductivity by about 60%. Remarkably, the thermal conductivity of the defected sample can further be tuned by mechanical strain. For example, a 12% tensile strain is able to reduce the thermal conductivity by another 60%. We also found that the tensile strain exerts almost the same impact on the thermal conductivity of both pristine and defective MoS2, which signifies that there is no apparent coupling between defects and strain in affecting the thermal conductivity. Our analyses of the vibrational density of state and spectral energy density show that the underlying mechanisms for these drastic changes are (1) the reduction of the phonon relaxation time arising from phonon–defect scattering and (2) the reduction of the group velocity and heat capacity caused by tensile strain. Our findings here provide important insights and guidelines for the use of monolayer MoS2 in thermal management and thermoelectric devices.
Owing to the superior thermal properties of graphene, graphene-reinforced polymer nanocomposites hold great potential as the thermal interface materials (TIMs) dissipating heat for electronic ...packages. However, this application is greatly hindered by the high thermal resistance at the interface between graphene and polymer. In this paper, some important aspects of the improvement of the thermal transport across the interface between graphene and epoxy in graphene–epoxy nanocomposites, including the effectiveness of covalent and noncovalent functionalization, isotope doping, and acetylenic linkage in graphene are systematically investigated using molecular dynamics (MD) simulations. The simulation results show that the covalent and noncovalent functionalization techniques could considerably reduce the graphene–epoxy interfacial thermal resistance in the nanocomposites. Among different covalent functional groups, butyl is more effective than carboxyl and hydroxyl in reducing the interfacial thermal resistance. Different noncovalent functional molecules, including 1-pyrenebutyl, 1-pyrenebutyric acid, and 1-pyrenebutylamine, yield a similar amount of reductions. Moreover, it is found that the graphene–epoxy interfacial thermal resistance is insensitive to the carbon isotope doping in graphene, while it can be reduced moderately by replacing the sp 2 bonds in graphene with acetylenic linkages.
Entropy is a universal concept across the physics of mixtures. While the role of entropy in other multicomponent materials has been appreciated, its effects in polymers and plastics have not. In this ...work, it is demonstrated that the seemingly small mixing entropy contributes to the miscibility and performance of polymer alloys. Experimental and modeling studies on over 30 polymer pairs reveal a strong correlation between entropy, morphology, and mechanical properties, while elucidating the mechanism behind: in polymer blends with weak interactions, entropy leads to homogeneously dispersed nanosized domains stabilized by highly entangled chains. This unique microstructure promotes uniform plastic deformation at the interface, thus improving the toughness of conventional brittle polymers by 1–2 orders of magnitude without sacrificing other properties, analogous to high‐entropy metallic alloys. The proposed strategy also applies to ternary polymer systems and copolymers, offering a new pathway toward the development of sustainable polymers.
Common brittle plastics are toughened by 10–100 folds by simple mixing. They could withstand tensile deformations up to 500% and high loads up to 60 MPa without fracture, due to entropy‐driven dense entanglements. This finding provides new design strategy for high‐performance sustainable polymer materials.
Exploring and understanding the structure‐mechanical property relations in hierarchical graphene assemblies is crucial for optimizing their mechanical properties and developing new functionalities, ...as the tensile strength is two orders of magnitude degradation from pristine graphene to graphene assemblies. Yet, quantifying the strength degradation across multiscale is a challenge due to the complex hierarchical structures. Thus, key structures and dominated factors at different lengthscales that affect the mechanical properties of graphene assemblies should be extracted for the reasonable unveiling of this problem. In this study, the multiscale mechanical degradation of graphene assemblies through practical microstructure‐guided multiscale modeling is characterized. Combining with experimental observations, three representative models are developed to study the mechanical behaviors of graphene assemblies at different lengthscales. Then, the dominated factors affecting the strength at these lengthscales are identified, that is the defects in monolayer graphene, tension‐shear load transfer for stacked graphene, and uniformity of graphene assemblies. Based on the simulation results, the structure‐strength relation of graphene assemblies is given, and practical strategies are proposed followed by experimental realization, to significantly improve the mechanical properties of graphene‐based nanocomposites.
In this study, the multiscale mechanical degradation of graphene assemblies is characterized through practical microstructure‐guided multiscale modeling. Three representative models are developed to study the mechanical behaviors of graphene assemblies at different lengthscales. The structure‐strength relation of graphene assemblies is given, and practical strategies are proposed followed by experimental realization, to significantly improve the mechanical properties of graphene‐based nanocomposites.
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•A novel graphene-ferrocene nanocomposite G-792-Fe was designed and fabricated successfully.•Anchoring on graphene surface can effectively inhibited the migration and volatilization ...of ferrocene compounds.•The AP-HTPB propellant with excellent combustion, anti-migration, safety and mechanical performances was obtained.•The performance and mechanism of G-792-Fe in AP-HTPB propellant were analyzed.
A novel graphene-ferrocene nanocomposite (G-792-Fe) was designed, prepared and characterized systemically using SEM, EDS, FTIR, XPS and RAMAN methods. The as-synthesized G-792-Fe was used as a multifunctional combustion catalyst in ammonium perchlorate-hydroxyl terminated polybutadiene (AP-HTPB) propellant, and the combustion, anti-migration, safety and mechanical performances of AP-HTPB propellant were revealed. The results showed that anchoring on the surface of graphene can effectively inhibit the migration and volatilization of ferrocene compounds in AP-HTPB propellant. The excellent combustion catalytic performance of G-792-Fe on AP-HTPB propellant (burning rate of AP-HTPB propellant containing G-792-Fe increases from 13.87 mm·s−1 to 17.28 mm·s−1 at 15 MPa) is attributed to its positive effect on AP decomposition, which generates more gas-phase products beneficial to the combustion surface thermal feedback and the gaseous REDOX reaction. Additionally, the G-792-Fe presents positive effects on reducing the electrostatic sensitivity and improving the mechanical properties of AP-HTPB propellant. The ignition energy (E50) and the maximum tensile strength (σm) of AP-HTPB propellant containing G-792-Fe were increased by 24.4 mJ and 0.75 MPa respectively, compared with AP-HTPB propellant containing catocene (156.8 mJ and 1.26 MPa). The positive effects of G-792-Fe on safety and mechanical performances of AP-HTPB propellant can be due the outstanding electrical and mechanical properties of graphene-based material. Results of this study have implications concerning design and application of multifunctional combustion catalyst, which can improve the combustion performance, anti-migration performance, safety performance and mechanical properties of AP-HTPB propellant.
We investigate the thermal conductivity of hydrogenated graphene using non-equilibrium molecular dynamics simulations. It is found that the thermal conductivity greatly depends on the hydrogen ...distribution and coverage. For random hydrogenation, the thermal conductivity decreases rapidly with increasing coverage up to about 30%. Beyond this limit, however, the thermal conductivity is almost insensitive to the coverage. For patterned hydrogenation with stripes parallel to the heat flux, the thermal conductivity decreases gradually with increasing coverage from 0% to 100%. In contrast, when the stripe direction is perpendicular to the heat flux, a small (5%) coverage causes a sharp (60%) drop of thermal conductivity. The deterioration of thermal conductivity is due to the sp
2-to-sp
3 bonding transition upon hydrogenation, which softens the G-band phonon modes. Percolation theory can be used to explain the variation of thermal conductivity at different hydrogenation distributions and coverages. The applicability of the rule of mixtures in predicting the thermal conductivity is also discussed. The work suggests that hydrogenation is a possible route to tune graphene thermal conductivity and manage heat dissipation in graphene-based nanoelectronic devices.
Abstract
Being a direct computational aeroacoustics method, Lattice Boltzmann method (LBM) has great potential and broad application perspective in the field of numerical simulation of aerodynamic ...noise due to its low dispersion and low dissipation. A series of numerical algorithms and the related improvements based on the standard LBM method are proposed and developed in this paper to adapt to the airfoil noise calculation with complex grid at middle‐high Reynolds number. First, a new mathematical‐boundary‐recognition algorithm based on Green's formula is proposed to deal with complex curved geometric models, which is validated by three‐element airfoil 30P30N benchmark. Then, in order to reduce grid redundancy and improve computing efficiency, the grid refinement technique of domain decomposition model (DDM) is adopted and also improved, which is verified by calculating the flow and sound fields around 2D and 3D cylinders at Reynolds number equal to 90,000. Finally, three different LES turbulence models are combined with the standard MRT‐LBM method, where different finite difference schemes are used to solve Reynolds stress tensor which is different from the traditional one. Through the direct acoustic numerical simulation of NACA0012 airfoil at Reynolds number equal to 200,000, the effects of Smagorinsky models and Wall‐adapting local eddy‐viscosity (WALE) model on aerodynamic noise prediction are compared and analyzed. Overall, the proposed methodology is shown to be appropriate for predicting the aerodynamic noise at low Mach number and can successfully simulate the generation and propagation of far field acoustics.
Diabetic nephropathy (DN) is characterized by sterile inflammation with continuous injury and loss of renal inherent parenchyma cells. Podocyte is an essential early injury target in DN. The injury ...and loss of podocytes are closely associated with proteinuria, the early symptom of renal injury in DN. However, the exact mechanism for podocyte injury and death in DN remains ambiguous. In this study we investigated whether pyroptosis, a newly discovered cell death pathway was involved in DN. Diabetic mice were generated by high-fat diet/STZ injections. We showed that the expression levels of caspase-11 and cleavage of gasdermin D (GSDMD-N) in podocytes were significantly elevated, accompanied by reduced expression of podocyte makers nephrin and podocin, loss and fusion in podocyte foot processes, increased inflammatory cytokines NF-κB, IL-1β, and IL-18, macrophage infiltration, glomerular matrix expansion and increased urinary albumin to creatinine ratio (UACR). All these changes in diabetic mice were blunted by knockout of caspase-11 or GSDMD. Cultured human and mouse podocytes were treated with high glucose (30 mM), which significantly increased the expression levels of caspase-11 or caspase-4 (the homolog of caspase-11 in human), GSDMD-N, NF-κB, IL-1β, and IL-18, and decreased the expression of nephrin and podocin. Either caspase-4 or GSDMD knockdown by siRNA significantly blunted these changes. In summary, our results demonstrate that caspase-11/4 and GSDMD-mediated pyroptosis is activated and involved in podocyte loss under hyperglycemia condition and the development of DN.
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