NOMATEN Centre of Excellence
Laccase is a natural green catalyst and utilized in pollution treatment. Nevertheless, its practical application is constrained by limitations including high cost, poor stability, and difficulties in recovery. Herein, with inspiration from catalytic mechanism of natural laccase, we designed and prepared a bimetallic metal-organic framework, namely, CoNi-MOF, using low-temperature plasma (LTP) technology. We employed dielectric barrier discharge (DBD) plasma to prepare CoNi-MOF, and by precisely modulating the N2/O2 gas ratio, we could modulate the distribution concentration of oxygen vacancies in CoNi-MOF. Experimental investigations and density functional theory (DFT) calculations elucidated that the critical role of the oxygen vacancies in enhancing the laccase-like activity, which promoted the activation of molecular oxygen (O2) for generation of reactive oxygen species (ROS). Compared to natural laccase, CoNi-MOF exhibited superior catalytic performance in the degradation of antibiotic tetracycline (TC), along with enhanced resistance to harsh environmental conditions, improved stability, and low biotoxicity. Notably, aeration increased the dissolved oxygen (DO) content, further improving the TC degradation efficiency. As such, this study not only proposes a facile and efficient low-temperature plasma technology for synthesizing high-performance laccase-like nanozymes but also provides a promising and environmentally friendly strategy for the remediation of antibiotic contamination in the environment.
In this study, we present a machine learning (ML) framework to predict the axial load-bearing capacity, (kN), of cold-formed steel structural members. The methodology emphasizes robust model selection and interpretability, addressing the limitations of traditional analytical approaches in capturing the nonlinearities and geometrical complexities inherent to buckling behavior. The dataset, comprising key geometric and mechanical parameters of steel columns, was curated with appropriate pre-processing steps including removal of non-informative identifiers and imputation of missing values. A comprehensive suite of regression algorithms, ranging from linear models to kernel-based regressors and ensemble tree methods was evaluated. Among these, Gradient Boosting Regression exhibited superior predictive performance across multiple metrics, including the coefficient of determination (R2), root mean squared error (RMSE), and mean absolute error (MAE), and was consequently selected as the final model. Model interpretability was addressed using SHapley Additive exPlanations (SHAP), enabling insight into the relative importance and interaction of input features influencing the predicted axial capacity. To facilitate practical deployment, the model was integrated into an interactive, Python-based web interface via Streamlit. This tool allows end-users-such as structural engineers and designers, to input design parameters manually or through CSV upload, and to obtain real-time predictions of axial load capacity without the need for programming expertise. Applied to the context of steel storage rack columns, the framework demonstrates how data-driven tools can enhance design safety, streamline validation workflows, and inform decision-making in structural applications where buckling is a critical failure mode
Multi-principal element alloys (MPEAs) can potentially offer exceptional material properties, but their complex, costly manufacturing limits their scalability. Chemical complexity and complex manufacturing processes lead to the formation of some secondary phases, which have a significant impact on the final properties. In this work, chromium compound dispersoid enhancements (Cr- oxides and carbides) were formed in CoCrFeNi MPEAs to enhance their microstructural and high-temperature mechanical properties. A single FCC phase was observed in the arc melted (AM) samples, chromium oxides were detected in the gas-atomized (GA) samples, and Cr2O3 with Cr23C6 or Cr7C3 was found in the mechanically alloyed (MA)samples depending on the sintering temperature. Mechanical tests at room temperature and 575°C, where no phase evolution is expected, showed that the GA samples with oxides achieved enhanced mechanical properties at 575°C. This was co-induced by precipitation strengthening, recrystallization suppression, and twinning-induced plasticity. The MA samples with carbides exhibited high strength but low ductility, with Cr7C3 outperforming Cr23C6 because of its lower hardness and twinning effects. This work links chromium compound evolution to mechanical performance of MPEAs, offering insights to optimize HEA production for high-temperature applications through controlled phase formation.
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic potential (NNIP), and we provide a test for the example of molecular dynamics (MD) nanoindentation, and the case of body-centered cubic crystalline molybdenum (Mo). We employ a similarity measurement protocol, using standard local environment descriptors, to select ab initio configurations for the training dataset that capture the behavior of the indented sample. We find that it is critical to include generalized stacking fault (GSF) configurations, featuring a dumbbell interstitial on the surface, to capture dislocation cores, and also high-temperature configurations with frozen atom layers for the indenter tip contact. We develop a NNIP with distinct dislocation nucleation mechanisms, realistic generalized stacking fault energy (GSFE) curves, and an informative energy landscape for the atoms on the sample surface during nanoindentation. We compare our NNIP results with nanoindentation simulations, performed with three existing potentials -- an embedded atom method (EAM) potential, a gaussian approximation potential (GAP), and a tabulated GAP (tabGAP) potential -- that predict different dislocation nucleation mechanisms, and display the absence of essential information on the shear stress at the sample surface in the elastic region. We believe that these features render specialized NNIPs essential for simulations of nanoindentation and nano-mechanics with near-quantum accuracy.
We revisit the problem of describing creep in heterogeneous materials by an effective temperature by considering more realistic (and complex) non-mean-field elastic redistribution kernels. We show first, from theoretical considerations, that, if elastic stress redistribution and memory effects are neglected, the average creep failure time follows an Arrhenius expression with an effective temperature explicitly increasing with the quenched heterogeneity. Using a thermally activated progressive damage model of compressive failure, we show that this holds true when taking into account elastic interactions and memory effects, however with an effective temperature TeffT_{eff} depending as well on the nature of the (non-democratic) elastic interaction kernel. We observe that the variability of creep lifetimes, for given external conditions of load and temperature, is roughly proportional to the mean lifetime, therefore depends as well on TT, on quenched heterogeneity, and the elastic kernel. Finally, we discuss the implications of this effective temperature effect on the interpretation of macroscopic creep tests to estimate an activation volume at the microscale.
Stressed under a constant load, materials creep with a final acceleration of deformation and for any given applied stress and material, the creep failure time can strongly vary. We investigate creep on sheets of paper and confront the statistics with a simple fiber bundle model of creep failure in a disordered landscape. In the experiments, acoustic emission event times tjt_j were recorded, and both this data and simulation event series reveal sample-dependent history effects with log-normal statistics and non-Markovian behavior. This leads to a relationship between tjt_j and the failure time tft_f with a power law relationship, evolving with time. These effects and the predictability result from how the energy gap distribution develops during creep.
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