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Abstract Hepatocellular carcinoma (HCC) is the most common primary liver cancer. It is characterized by occult onset resulting in most patients being diagnosed at advanced stages and with poor prognosis. Exosomes are nanoscale vesicles with a lipid bilayer envelope released by various cells under physiological and pathological conditions, which play an important role in the biological information transfer between cells. There is growing evidence that HCC cell-derived exosomes may contribute to the establishment of a favorable microenvironment that supports cancer cell proliferation, invasion, and metastasis. These exosomes not only provide a versatile platform for diagnosis but also serve as a vehicle for drug delivery. In this paper, we review the role of exosomes involved in the proliferation, migration, and metastasis of HCC and describe their application in HCC diagnosis and treatment. We also discuss the prospects of exosome application in HCC and the research challenges.

The mechanical properties and serviceability of the alloy fabricated by laser powder bed fusion (L-PBF) additive manufacturing (AM) strongly depend on the phase composition and microstructure, which are affected by the thermal condition of the process, such us cooling rate. In this study, AlCrFe2Ni2 medium entropy alloy (MEA) was fabricated by L-PBF under varying cooling rate via changing process parameters. The phase transformation, microstructure and mechanical properties were experimentally investigated using X-ray diffraction (XRD), scanning transmission electron microscopy (TEM), scanning electron microscope (SEM) and electron backscatter diffraction (EBSD). The cooling rate was numerically calculated using a well-tested multi-physic thermal fluid model. The results showed that cooling rate had a significant effect on phase composition, microstructure and mechanical properties. The as-built MEA with lower cooling rate showed a nano-size structure composed of BCC and ordered B2 phases and a higher yield strength of 2055 MPa. While for the higher cooling rate, the as-built MEA showed a homogeneous structure consisted of single ordered B2 phase and a lower yield strength of 1544 MPa. The threshold value of cooling rate for phase transformation was between 4.9 × 106 K/s and 6.0 × 106 K/s. Through the strengthening mechanism analysis, it was crucial to achieve the nano-size dual-phase microstructure by manipulating cooling for obtaininng desirable mechanical properties in L-PBF AMed AlCrFe2Ni2 MEA.

Esophageal cancer (EC) is a fatal digestive disease with a poor prognosis and frequent lymphatic metastases. Nevertheless, reliable biomarkers for EC diagnosis are currently unavailable. Accordingly, we have performed a comparative proteomics analysis on cancer and paracancer tissue-derived exosomes from eight pairs of EC patients using label-free quantification proteomics profiling and have analyzed the differentially expressed proteins through bioinformatics. Furthermore, nano-flow cytometry (NanoFCM) was used to validate the candidate proteins from plasma-derived exosomes in 122 EC patients. Of the 803 differentially expressed proteins discovered in cancer and paracancer tissue-derived exosomes, 686 were up-regulated and 117 were down-regulated. Intercellular adhesion molecule-1 (CD54) was identified as an up-regulated candidate for further investigation, and its high expression in cancer tissues of EC patients was validated using immunohistochemistry, real-time quantitative PCR (RT-qPCR), and western blot analyses. In addition, plasma-derived exosome NanoFCM data from 122 EC patients concurred with our proteomic analysis. The receiver operating characteristic (ROC) analysis demonstrated that the AUC, sensitivity, and specificity values for CD54 were 0.702, 66.13%, and 71.31%, respectively, for EC diagnosis. Small interference (si)RNA was employed to silence the CD54 gene in EC cells. A series of assays, including cell counting kit-8, adhesion, wound healing, and Matrigel invasion, were performed to investigate EC viability, adhesive, migratory, and invasive abilities, respectively. The results showed that CD54 promoted EC proliferation, migration, and invasion. Collectively, tissue-derived exosomal proteomics strongly demonstrates that CD54 is a promising biomarker for EC diagnosis and a key molecule for EC development.

In this research, the adsorption performance of individual atoms on the surface of monolayer graphene surface was systematically investigated using machine learning methods to accelerate density functional theory. The adsorption behaviors of over thirty different atoms on the graphene surface were computationally analyzed. The adsorption energy and distance were extracted as the research targets, and the basic information of atoms (such as atomic radius, ionic radius, etc.) were used as the feature values to establish the dataset. Through feature engineering selection, the corresponding input feature values for the input-output relationship were determined. By comparing different models on the dataset using five-fold cross-validation, the mathematical model that best fits the dataset was identified. The optimal model was further fine-tuned by adjusting of the best mathematical ML model. Subsequently, we verified the accuracy of the established machine learning model. Finally, the precision of the machine learning model forecasts was verified by the method of comparing and contrasting machine learning results with density functional theory. The results suggest that elements such as Zr, Ti, Sc, and Si possess some potential in controlling the interfacial reaction of graphene/aluminum composites. By using machine learning to accelerate first-principles calculations, we have further expanded our choice of research methods and accelerated the pace of studying element–graphene interactions.

Hepatocellular carcinoma (HCC) is the most common primary liver cancer, and the third leading cause of cancer-related deaths worldwide. HCC is characterized by insidious onset, and most patients are diagnosed at an advanced stage with a poor prognosis. Identification of biomarkers for HCC onset and progression is imperative to development of effective diagnostic and therapeutic strategies. CD147 is a glycoprotein that is involved in tumor cell invasion, metastasis and angiogenesis through multiple mechanisms. In this review, we describe the molecular structure of CD147 and its role in regulating HCC invasion, metastasis and angiogenesis. We highlight its potential as a diagnostic and therapeutic target for HCC.

In order to provide guidance for furthering the balance of strength and toughness of AerMet 100 steel through tempering treatment, the effects of the tempering time on microstructure and mechanical properties are investigated. The microstructure evolution, especially M2C precipitates and austenite in AerMet 100 tempered at 482 °C for 1~20 h, was characterized, and its influences on the mechanical properties were studied. The tensile strength decreases gradually, the yield strength increases first and then decreases, and the fracture toughness KIC increases gradually with an increasing tempering time. The strength and toughness matching of AerMet 100 steel is achieved by tempering at 482 °C for 5~7 h. Without considering the martensitic size effect, the influence of the dislocation density on the tensile strength is more significant during tempering at 482 °C. The precipitation strengthening mechanism plays a dominant role in the yield strength when tempering for 5 h or less, and the combined influence of carbide coarsening and a sharp decrease in the dislocation density resulted in a significant decrease in tensile strength when tempering for 8 h or more. The fracture toughness KIC is primarily influenced by the reverted austenite, so that KIC increases gradually with the prolongation of the tempering time. However, a significant decrease in the dislocation density resulting from long-term tempering has a certain impact on KIC, giving rise to a decrease in the rising amplitude in KIC after tempering for 8 h or more.

In this paper, we studied the effects of a series of alloying atoms on the stability and micromechanical properties of aluminum alloy using a machine learning accelerated first-principles approach. In our preliminary work, high-throughput first-principles calculations were explored and the solution energy and theoretical stress of atomically doped aluminum substrates were extracted as basic data. By comparing five different algorithms, we found that the Catboost model had the lowest RMSE (0.24) and lowest MAPE (6.34), and this was used as the final prediction model to predict the solid solution strengthening of the aluminum matrix by the elements. Calculations show that alloying atoms such as K, Na, Y and Tl are difficult to dissolve in the aluminum matrix, whereas alloy atoms like Sc, Cu, B, Zr, Ni, Ti, Nb, V, Cr, Mn, Mo, and W exerted a strengthening influence. Theoretical studies on solid solutions and the strengthening effect of various alloy atoms in an aluminum matrix can offer theoretical guidance for the subsequent selection of suitable alloy elements. The theoretical investigation of alloy atoms in an aluminum matrix unveils the fundamental aspects of the solution strengthening effect, contributing significantly to the expedited development of new aluminum alloys.

Addressing the exceptional properties of aluminium alloy composites reinforced with graphene, this study presents an interpretable machine learning approach to aid in the rapid and efficient design of such materials. Initially, data on these composites were gathered and optimised in order to create a dataset of composition/process-property. Several machine learning algorithms were used to train various models. The SHAP method was used to interpret and select the best performing model, which happened to be the CatBoost model. The model achieved accurate predictions of hardness and tensile strength, with coefficients of determination of 0.9597 and 0.9882, respectively, and average relative errors of 6.02% and 5.01%, respectively. The results obtained from the SHAP method unveiled the correlation between the composition, process and properties of aluminium alloy composites reinforced with graphene. By comparing the predicted and experimental data in this study, all machine learning models exhibited prediction errors within 10%, confirming their ability to generalise. This study offers valuable insights and support for designing high-performance aluminium matrix composites reinforced with graphene and showcases the implementation of machine learning in materials science.

The FeNiCrAlCoCuTi alloy system has great advantages in mechanical properties such as high hardness and toughness. It has high performance potential and research value and the key in research is designing alloy compositions with target properties. The traditional method, experimental analysis, is highly inefficient to properly exploit the intrinsic relationship between material characteristics and properties for multi-component alloys, especially in investigating the whole composition space. In this work, we present a research way that uses first principles calculation to obtain the properties of multi-component alloys and uses machine learning to accelerate the research. The FeNiCrAlCoCuTi alloy system with its elastic properties is used as an example to demonstrate this process. We specifically design models for each output, all of which have RMSE values of less than 1.1, and confirm their effectiveness through experimental data in the literature, showing that the relative error is below 5%. Additionally, we perform an interpretable analysis on the models, exposing the underlying relationship between input features and output. By means of spatial transformation, we achieve the prediction of the full-component spatial performance from binary to multiple components. Taking the FeNiCrAlM (M = Co, Cu, Ti) quinary alloy system as an example, we design a single-phase BCC structure composed of an Fe0.23Cr0.23Al0.23Ni0.03Cu0.28 alloy with a Young’s modulus of 273.10 GPa, as well as a single-phase BCC structure composed of an Fe0.01Cr0.01Al0.01Ni0.44Co0.53 alloy with a shear modulus of 103.6 GPa. Through this research way, we use machine learning to accelerate the calculation, which greatly shortens research time and costs. This work overcomes the drawbacks of traditional experiments and directly obtains element compositions and composition intervals with excellent performance.

In this paper, the interfacial behavior and the atom diffusion behavior of an Al4Si alloy were systematically investigated by means of first-principles calculations. The K-points and cutoff energy of the computational system were determined by convergence tests, and the surface energies for five different surfaces of Al4Si alloys were investigated. Among the five surfaces investigated for Al4Si, it was found that the (111) surface was the surface with the lowest surface energy. Subsequently, we investigated the interfacial stability of the (111) surface and found that there were two types of interfaces, the Al/Al interface and the Al/Si interface. The fracture energies and theoretical strengths of the two interfaces were calculated; the results show that the Al/Al interface had the highest interfacial strength, and the calculation of their electronic results explained the above phenomenon. Subsequently, we investigated the diffusion and migration behavior of Si atoms in the alloy system, mainly in the form of vacancies. We considered the diffusion of Si atoms in vacancies of Al and Si atoms, respectively; the results showed that Si atoms are more susceptible to diffusive migration to Al atomic vacancies than to Si atomic vacancies. The results of the calculations on the micromechanics of aluminum alloys, as well as the diffusion migration behavior, provide a theoretical basis for the further development of new aluminum alloys.

High-entropy alloys have gained widespread concern in response to the increased requirements for future high-temperature structural superalloys. By combining phase-diagram calculations with microhardness, compression behavior measurements at room temperature, and elevated temperature conditions, the very important role of the Cr element on the microstructure and properties is deeply revealed, which provides candidates materials for future high-temperature alloy applications. The increment of Cr favors the regulation of the two-phase fraction and distribution. The thermodynamic calculations illustrate that the density and melting point of the HEAs showed an increasing trend with the increase of the Cr content. The typical worm-like microstructure of the Cr0.6 alloy with a dual BCC structure was detected. Meanwhile, on the one hand, the increment of the Cr elements results in a considerable optimization of the mechanical properties of the alloy in terms of strength and ductility at room temperature. The corresponding compressive strength and plasticity of Cr0.6 alloy at room temperature are 3524 MPa and 43.3%. On the other hand, the high-temperature mechanical properties of the alloy are greatly enhanced. At 1000 °C, the yield strength of the Cr0.6 alloy is about 25 MPa higher than that of the Cr0.4 alloy. The superior mechanical properties are attributed to the pronounced work-hardening response, and the work-hardening behavior of Cr-containing HEAs was systematically analyzed by employing the modified Ludwik model. The higher content of Cr helps the resistance of the local deformation response, improving the nonuniform strain and promoting the balance of strength and ductility of the alloys.

Graphene has attracted significant interest due to its unique properties. Herein, we built an adsorption structure selection workflow based on a density functional theory (DFT) calculation and machine learning to provide a guide for the interfacial properties of graphene. There are two main parts in our workflow. One main part is a DFT calculation routine to generate a dataset automatically. This part includes adatom random selection, modeling adsorption structures automatically, and a calculation of adsorption properties. It provides the dataset for the second main part in our workflow, which is a machine learning model. The inputs are atomic characteristics selected by feature engineering, and the network features are optimized by a genetic algorithm. The mean percentage error of our model was below 35%. Our routine is a general DFT calculation accelerating routine, which could be applied to many other problems. An attempt on graphene/magnesium composites design was carried out. Our predicting results match well with the interfacial properties calculated by DFT. This indicated that our routine presents an option for quick-design graphene-reinforced metal matrix composites.

Graphene has become an ideal reinforcement for reinforced metal matrix composites due to its excellent mechanical properties. However, the theory of graphene reinforcement in graphene/aluminum matrix composites is not yet well developed. In this paper, the effect of different temperatures on the mechanical properties of the metal matrix is investigated using a classical molecular dynamics approach, and the effects of the configuration and distribution of graphene in the metal matrix on the mechanical properties of the composites are also described in detail. It is shown that in the case of a monolayer graphene-reinforced aluminum matrix, the simulated stretching process does not break the graphene as the strain increases, but rather, the graphene and the aluminum matrix have a shearing behavior, and thus, the graphene “pulls out" from the aluminum matrix. In the parallel stretching direction, the tensile stress tends to increase with the increase of the graphene area ratio. In the vertical stretching direction, the tensile stress tends to decrease as the percentage of graphene area increases. In the parallel stretching direction, the tensile stress of the system tends to decrease as the angle between graphene and the stretching direction increases. It is important to investigate the effect of a different graphene distribution in the aluminum matrix on the mechanical properties of the composites for the design of high-strength graphene/metal matrix composites.

Ten-eleven translocation methylcytosine dioxygenase 1 (TET1) is involved in multiple biological functions in cell development, differentiation, and transcriptional regulation. Tet1 deficient mice display the defects of murine glucose metabolism. However, the role of TET1 in metabolic homeostasis keeps unknown. Here, our finding demonstrates that hepatic TET1 physically interacts with silent information regulator T1 (SIRT1) via its C-terminal and activates its deacetylase activity, further regulating the acetylation-dependent cellular translocalization of transcriptional factors PGC-1α and FOXO1, resulting in the activation of hepatic gluconeogenic gene expression that includes PPARGC1A, G6PC, and SLC2A4. Importantly, the hepatic gluconeogenic gene activation program induced by fasting is inhibited in Tet1 heterozygous mice livers. The adenosine 5’-monophosphate-activated protein kinase (AMPK) activators metformin or AICAR—two compounds that mimic fasting—elevate hepatic gluconeogenic gene expression dependent on in turn activation of the AMPK-TET1-SIRT1 axis. Collectively, our study identifies TET1 as a SIRT1 coactivator and demonstrates that the AMPK-TET1-SIRT1 axis represents a potential mechanism or therapeutic target for glucose metabolism or metabolic diseases.

Precipitation hardening stainless steels have attracted extensive interest due to their distinguished mechanical properties. However, it is necessary to further uncover the internal quantitative relationship from the traditional standpoint based on the statistical perspective. In this review, we summarize the latest research progress on the relationships among the composition, microstructure, and properties of precipitation hardened stainless steels. First, the influence of general chemical composition and its fluctuation on the microstructure and properties of PHSS are elaborated. Then, the microstructure and properties under a typical heat treatment regime are discussed, including the precipitation of B2-NiAl particles, Cu-rich clusters, Ni3Ti precipitates, and other co-existing precipitates in PHSS and the hierarchical microstructural features are presented. Next, the microstructure and properties after the selective laser melting fabricating process which act as an emerging technology compared to conventional manufacturing techniques are also enlightened. Thereafter, the development of multi-scale simulation and machine learning (ML) in material design is illustrated with typical examples and the great concerns in PHSS research are presented, with a focus on the precipitation techniques, effect of composition, and microstructure. Finally, promising directions for future precipitation hardening stainless steel development combined with multi-scale simulation and ML methods are prospected, offering extensive insight into the innovation of novel precipitation hardening stainless steels.

Dilute magnetic semiconductors (DMSs), such as (In, Mn)As and (Ga, Mn)As prototypes, are limited to III–V semiconductors with Curie temperatures (Tc) far from room temperature, thereby hindering their wide application. Here, one kind of DMS based on perovskite niobates is reported. BaMxNb(1−x)O3−δ (M = Fe, Co) powders are prepared by the composite-hydroxide-mediated method. The addition of M elements endows BaMxNb(1−x)O3−δ with local ferromagnetism. The tetragonal BaCoxNb(1−x)O3−δ nanocrystals can be obtained by Co doping, which shows strong saturation magnetization (Msat) of 2.22 emu g−1, a remnant magnetization (Mr) of 0.084 emu g−1 and a small coercive field (Hc) of 167.02 Oe at room temperature. The ab initio calculations indicate that Co doping could lead to a 64% local spin polarization at the Fermi level (EF) with net spin DOS of 0.89 electrons eV−1, this result shows the possibility of maintaining strong ferromagnetism at room temperature. In addition, the trade-off effect between the defect band absorption and ferromagnetic properties of BaMxNb(1−x)O3−δ is verified experimentally and theoretically.

We investigate the surface plasmon resonances (SPRs) behavior of silver niobate (AgNbO3) experimentally and theoretically. Result shows that the localized SPRs (LSPRs) of AgNbO3 combining with its interband transitions enlarge the absorption band across the whole ultravioletvisible range. The LSPRs behavior in visible-light is mainly ascribed to the metal-like state of silver ion and self-assembled microstructures of AgNbO3 microcrystal. The ab initio density functional theory calculations are carried out to obtain the further insight of the SPRs behaviors. Theoretical study indicates that the Ag atoms are weakly bound in the perovskite structure, leading to a metal-like state, which was the key factor to SPRs behavior of AgNbO3. [ABSTRACT FROM AUTHOR]

Diameter and wall thickness of self-assembled peptide nanotube of cyclo[(-d-Ala-l-Ala)4-] were characterised by molecular simulation. In order to verify the existence of peptide nanotube of cyclo[(-d-Ala-l-Ala)4-], cyclo[(-d-Ala-l-Ala)4-] was firstly synthesised through Fmoc solid-phase synthesis method and then self-assembled in trifluoroacetic acid. Based on the results of experiment, the single nanotube structure was further characterised by molecular dynamics (MD) employing the COMPASS force field. The results indicate that cyclo[(-d-Ala-l-Ala)4-] is self-assembled into nanotube bundles of about 0.5 μm in diameter and 10 μm in length; the inner and outer diameter of the single nanotube is 8.5 and 15.9 Å, respectively, and the nanotube wall thickness is 3.3 Å. [ABSTRACT FROM AUTHOR]

Urchin-like ZnO particles were synthesized by using nanosilver seeds as catalysts. Particles of small size and uniform morphology were obtained. Nanosilver particles were analyzed by HRTEM. The urchin-like ZnO particles were characterized by XRD, SEM, and UVvis diffuse reflectance spectroscopy. Improvements in the photocatalytic properties of modified urchin-like ZnO particles were observed and investigated through the degradation of methylene blue (MB) aqueous solution. An optimum degradation efficiency of 91% was obtained under illumination of UV light for 60min. [ABSTRACT FROM AUTHOR]

We investigate the surface plasmon resonances (SPRs) behavior of silver niobate (AgNbO3) experimentally and theoretically. Result shows that the localized SPRs (LSPRs) of AgNbO3 combining with its interband transitions enlarge the absorption band across the whole ultravioletvisible range. The LSPRs behavior in visible-light is mainly ascribed to the metal-like state of silver ion and self-assembled microstructures of AgNbO3 microcrystal. The ab initio density functional theory calculations are carried out to obtain the further insight of the SPRs behaviors. Theoretical study indicates that the Ag atoms are weakly bound in the perovskite structure, leading to a metal-like state, which was the key factor to SPRs behavior of AgNbO3. [ABSTRACT FROM AUTHOR]