jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shulin Bai | Jingyi Zhang | Mengxiu Wu | Dongming Luo | Da Wan | Xiaodong Li | Shuwei Tang
Source: Small Methods (article, 2023-01-15)
Field: Materials Science — Materials Chemistry

Theoretical Prediction of Thermoelectric Performance for Layered LaAgOX (X = S, Se) Materials in Consideration of the Four‐Phonon and Multiple Carrier Scattering Processes Inspired by the experimental achievement of layered LaCuOX (X = S, Se) with superior thermoelectric (TE) performance, the TE properties of Ag-based isomorphic LaAgOX are systemically investigated by the first-principles calculation. The LaAgOS and LaAgOSe are direct semiconductors with wide bandgaps of ≈2.50 and ≈2.35 eV. Essential four-phonon and multiple carrier scattering mechanisms are considered in phonon and electronic transport calculations to improve the accuracy of the figure-of-merit (ZT). The p-type LaAgOX (X = S, Se) shows excellent TE performance on account of the large Seebeck coefficient originated from the band convergency and low thermal conductivity caused by the strong phonon-phonon scattering. Consequently, the optimal ZTs along the out-of-plane direction decrease in the order of n-type LaAgOSe (≈2.88) > p-type LaAgOSe (≈2.50) > p-type LaAgOS (≈2.42) > n-type LaAgOS (≈2.27) at 700 K, and the optimal ZTs of ≈1.16 and ≈1.29 are achieved for p-type LaAgOS and LaAgOSe at the same temperature. The present work would provide a deep insight into the phonon and electronic transport properties of LaAgOX (X = S, Se), but also could shed light on the way for the rational design of state-of-the-art heteroanionic materials for TE application. Thermoelectric effect ; Phonon ; Scattering ; Materials science ; Condensed matter physics ; Thermoelectric materials ; Phonon scattering ; Physics ; Thermodynamics ; Quantum mechanics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Heusler alloys: electronic and magnetic properties
Authors: Menghui Liao | Qingyue Cui | Yangnan Hu | Jiayue Xing | Danqi Wu | Shasha Zheng | Yu Zhao | Yafeng Yu | Jingwu Sun | Renjie Chai
Source: Neural Regeneration Research (review, 2023-07-07)
Field: Materials Science — Materials Chemistry

Recent advances in the application of MXenes for neural tissue engineering and regeneration Transition metal carbides and nitrides (MXenes) are crystal nanomaterials with a number of surface functional groups such as fluorine, hydroxyl, and oxygen, which can be used as carriers for proteins and drugs. MXenes have excellent biocompatibility, electrical conductivity, surface hydrophilicity, mechanical properties and easy surface modification. However, at present, the stability of most MXenes needs to be improved, and more synthesis methods need to be explored. MXenes are good substrates for nerve cell regeneration and nerve reconstruction, which have broad application prospects in the repair of nervous system injury. Regarding the application of MXenes in neuroscience, mainly at the cellular level, the long-term in vivo biosafety and effects also need to be further explored. This review focuses on the progress of using MXenes in nerve regeneration over the last few years; discussing preparation of MXenes and their biocompatibility with different cells as well as the regulation by MXenes of nerve cell regeneration in two-dimensional and three-dimensional environments in vitro. MXenes have great potential in regulating the proliferation, differentiation, and maturation of nerve cells and in promoting regeneration and recovery after nerve injury. In addition, this review also presents the main challenges during optimization processes, such as the preparation of stable MXenes and long-term in vivo biosafety, and further discusses future directions in neural tissue engineering. MXenes ; Regeneration (biology) ; Biocompatibility ; Surface modification ; Nanotechnology ; Materials science ; Neuroscience ; Chemistry ; Cell biology ; Biology MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications ; Organ and Tissue Transplantation Research
Authors: Yi Hu | Junzhen Chen | Guoyu Yang | Yujun Li | Ming Dong | Han Zhang | Emiliano Bilotti | Jianjun Jiang | Dimitrios G. Papageorgiou
Source: Composites Science and Technology (article, 2023-11-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Highly conductive and mechanically robust MXene@CF core-shell composites for in-situ damage sensing and electromagnetic interference shielding In this work, a new type of carbon fiber reinforced polymer (CFRP) composite was fabricated by introducing MXene nanoparticles onto the surface of carbon fibers (CF) via electrophoretic deposition (EPD) followed by thermal annealing. The MXene-reinforced CF/epoxy composites displayed enhanced mechanical properties and electrical conductivity as well as in-situ damage sensing capability. The uniformly deposited MXene nanoparticles contributed to a considerable enhancement of the flexural strength of CFRPs through hydrogen bonding and mechanical interlocking. The thermal annealing treatment reduced the amount of oxygen groups on the surface of MXene nanoparticles and enabled a 66 % increase of the out-of-plane electrical conductivity and a 20 % improvement of the electromagnetic interference (EMI) shielding effectiveness. The exceptional EMI performance of the core-shell hierarchical microstructure can be ascribed to the polarization of the inhomogeneous interfaces, the dipole polarization, and the conductive loss effect as a result of the presence of annealed MXenes on the surface of CFs. Materials science ; Composite material ; Composite number ; Electrophoretic deposition ; Electromagnetic shielding ; Electrical conductor ; Nanoparticle ; Annealing (glass) ; Electromagnetic interference ; Epoxy ; Carbon nanotube ; Nanotechnology ; Coating Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Fiber-reinforced polymer composites
Authors: Yingchao Xue | Hui Jiang
Source: Foods (article, 2023-06-17)
Field: Chemistry — Analytical Chemistry

Monitoring of Chlorpyrifos Residues in Corn Oil Based on Raman Spectral Deep-Learning Model This study presents a novel method for the quantitative detection of residual chlorpyrifos in corn oil through Raman spectroscopy using a combined long short-term memory network (LSTM) and convolutional neural network (CNN) architecture. The QE Pro Raman+ spectrometer was employed to collect Raman spectra of corn oil samples with varying concentrations of chlorpyrifos residues. A deep-learning model based on LSTM combined with a CNN structure was designed to realize feature self-learning and model training of Raman spectra of corn oil samples. In the study, it was discovered that the LSTM-CNN model has superior generalization performance compared to both the LSTM and CNN models. The root-mean-square error of prediction (RMSEP) of the LSTM-CNN model is 12.3 mg·kg<sup>-1</sup>, the coefficient of determination (RP2) is 0.90, and the calculation of the relative prediction deviation (RPD) results in a value of 3.2. The study demonstrates that the deep-learning network based on an LSTM-CNN structure can achieve feature self-learning and multivariate model calibration for Raman spectra without preprocessing. The results of this study present an innovative approach for chemometric analysis using Raman spectroscopy. Artificial intelligence ; Raman spectroscopy ; Convolutional neural network ; Deep learning ; Mean squared error ; Pattern recognition (psychology) ; Computer science ; Residual ; Feature (linguistics) ; Calibration ; Biological system ; Machine learning ; Mathematics ; Statistics ; Algorithm ; Physics ; Optics Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Pesticide Residue Analysis and Safety
Authors: Ismail Luhar | Salmabanu Luhar | Mohd Mustafa Al Bakri Abdullah | Andrei Victor Sandu | Petrică Vizureanu | Rafiza Abd Razak | Dumitru Doru Burduhos-Nergiș | Thanongsak Imjai
Source: Materials (review, 2023-01-19)
Field: Materials Science — Materials Chemistry

Solidification/Stabilization Technology for Radioactive Wastes Using Cement: An Appraisal Across the world, any activity associated with the nuclear fuel cycle such as nuclear facility operation and decommissioning that produces radioactive materials generates ultramodern civilian radioactive waste, which is quite hazardous to human health and the ecosystem. Therefore, the development of effectual and commanding management is the need of the hour to make certain the sustainability of the nuclear industries. During the management process of waste, its immobilization is one of the key activities conducted with a view to producing a durable waste form which can perform with sustainability for longer time frames. The cementation of radioactive waste is a widespread move towards its encapsulation, solidification, and finally disposal. Conventionally, Portland cement (PC) is expansively employed as an encapsulant material for storage, transportation and, more significantly, as a radiation safeguard to vigorous several radioactive waste streams. Cement solidification/stabilization (S/S) is the most widely employed treatment technique for radioactive wastes due to its superb structural strength and shielding effects. On the other hand, the eye-catching pros of cement such as the higher mechanical strength of the resulting solidified waste form, trouble-free operation and cost-effectiveness have attracted researchers to employ it most commonly for the immobilization of radionuclides. In the interest to boost the solidified waste performances, such as their mechanical properties, durability, and reduction in the leaching of radionuclides, vast attempts have been made in the past to enhance the cementation technology. Additionally, special types of cement were developed based on Portland cement to solidify these perilous radioactive wastes. The present paper reviews not only the solidification/stabilization technology of radioactive wastes using cement but also addresses the challenges that stand in the path of the design of durable cementitious waste forms for these problematical functioning wastes. In addition, the manuscript presents a review of modern cement technologies for the S/S of radioactive waste, taking into consideration the engineering attributes and chemistry of pure cement, cement incorporated with SCM, calcium sulpho-aluminate-based cement, magnesium-based cement, along with their applications in the S/S of hazardous radioactive wastes. Radioactive waste ; Hazardous waste ; Waste management ; Nuclear decommissioning ; Cement ; Portland cement ; Leaching (pedology) ; Environmental science ; Spent nuclear fuel ; Sustainability ; Radionuclide ; Nuclear fuel cycle ; Materials science ; Engineering ; Metallurgy Nuclear materials and radiation effects ; Concrete and Cement Materials Research ; Magnesium Oxide Properties and Applications
Authors: Yijie Ban | Meng Zhou | Yi Zhang | Yanlin Jia | Yong Pang | Yunzhang Li | Shunlong Tang | Xu Li | Alex A. Volinsky | Ekaterina S. Marchenko
Source: Materials & Design (article, 2023-03-11)
Field: Materials Science — Materials Chemistry

Abnormally high work hardening ability and excellent comprehensive properties of copper alloys due to multiple twins and precipitates In the present work, the Cu-1.35Ni-1Co-0.55Si alloy with multiple twins and ultra-low interfacial mismatch precipitates was obtained by liquid nitrogen dynamic plastic deformation (DPD) and aging treatment. It has abnormally high work hardening ability, which is more than twice that of the previous DPD treatment without aging. In addition, it has excellent comprehensive properties, and its strength, electrical conductivity, and elongation are 816.4 MPa, 40.2% IACS and 11.3% respectively. The fine multiple twins do not coarsen significantly during peak aging, and the dispersed nano precipitates (∼3 nm) further enhance the strength of the Cu-Ni-Co-Si alloy. In addition, the low interfacial mismatch strain between the precipitates and the matrix also ensures adequate elongation. The Cu-Ni-Co-Si alloy has high strength, electrical conductivity, and ductility under the simultaneous action of various mechanisms (grain boundary strengthening, precipitation strengthening, dislocation strengthening and stacking faults). This strategy paves a new avenue for developing precipitation-strengthened alloys with excellent comprehensive properties. Materials science ; Precipitation hardening ; Alloy ; Precipitation ; Ductility (Earth science) ; Grain boundary ; Elongation ; Work hardening ; Copper ; Metallurgy ; Strengthening mechanisms of materials ; Dislocation ; Composite material ; Ultimate tensile strength ; Microstructure ; Creep Microstructure and mechanical properties ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties
Authors: Amit Bandyopadhyay | Indranath Mitra | Sushant Ciliveri | Jose D. Avila | William S. Dernell | Stuart B. Goodman | Susmita Bose
Source: International Journal of Extreme Manufacturing (article, 2023-11-17)
Field: Materials Science — Materials Chemistry

Additively manufactured Ti–Ta–Cu alloys for the next-generation load-bearing implants Bacterial colonization of orthopedic implants is one of the leading causes of failure and clinical complexities for load-bearing metallic implants. Topical or systemic administration of antibiotics may not offer the most efficient defense against colonization, especially in the case of secondary infection, leading to surgical removal of implants and in some cases even limbs. In this study, laser powder bed fusion was implemented to fabricate Ti3Al2V alloy by a 1:1 weight mixture of CpTi and Ti6Al4V powders. Ti-Tantalum (Ta)-Copper (Cu) alloys were further analyzed by the addition of Ta and Cu into the Ti3Al2V custom alloy. The biological, mechanical, and tribo-biocorrosion properties of Ti3Al2V alloy were evaluated. A 10 wt.% Ta (10Ta) and 3 wt.% Cu (3Cu) were added to the Ti3Al2V alloy to enhance biocompatibility and impart inherent bacterial resistance. Additively manufactured implants were investigated for resistance against <i>Pseudomonas aeruginosa</i> and <i>Staphylococcus aureus</i> strains of bacteria for up to 48 h. A 3 wt.% Cu addition to Ti3Al2V displayed improved antibacterial efficacy, i.e. 78%-86% with respect to CpTi. Mechanical properties for Ti3Al2V-10Ta-3Cu alloy were evaluated, demonstrating excellent fatigue resistance, exceptional shear strength, and improved tribological and tribo-biocorrosion characteristics when compared to Ti6Al4V. <i>In vivo</i> studies using a rat distal femur model revealed improved early-stage osseointegration for alloys with 10 wt.% Ta addition compared to CpTi and Ti6Al4V. The 3 wt.% Cu-added compositions displayed biocompatibility and no adverse inflammatory response <i>in vivo</i>. Our results establish the Ti3Al2V-10Ta-3Cu alloy's synergistic effect on improving both <i>in vivo</i> biocompatibility and microbial resistance for the next generation of load-bearing metallic implants. Load bearing ; Bearing (navigation) ; Materials science ; Metallurgy ; Composite material ; Computer science Titanium Alloys Microstructure and Properties ; High Entropy Alloys Studies ; Advanced materials and composites
Authors: Xiaodong Zhang | Yafei Wang | Zhankun Zhou | Yixue Zhang | Xinzhong Wang
Source: Foods (article, 2023-01-25)
Field: Chemistry — Analytical Chemistry

Detection Method for Tomato Leaf Mildew Based on Hyperspectral Fusion Terahertz Technology Leaf mildew is a common disease of tomato leaves. Its detection is an important means to reduce yield loss from the disease and improve tomato quality. In this study, a new method was developed for the multi-source detection of tomato leaf mildew by THz hyperspectral imaging through combining internal and external leaf features. First, multi-source information obtained from tomato leaves of different disease grades was extracted by near-infrared hyperspectral imaging and THz time-domain spectroscopy, while the influence of low-frequency noise was removed by the Savitzky Golay (SG) smoothing algorithm. A genetic algorithm (GA) was used to optimize the selection of the characteristic near-infrared hyperspectral band. Principal component analysis (PCA) was employed to optimize the THz characteristic absorption spectra and power spectrum dimensions. Recognition models were developed for different grades of tomato leaf mildew infestation by incorporating near-infrared hyperspectral imaging, THz absorbance, and power spectra using the backpropagation neural network (BPNN), and the models had recognition rates of 95%, 96.67%, and 95%, respectively. Based on the near-infrared hyperspectral features, THz time-domain spectrum features, and classification model, the probability density of the posterior distribution of tomato leaf health parameter variables was recalculated by a Bayesian network model. Finally, a fusion diagnosis and health evaluation model of tomato leaf mildew with hyperspectral fusion THz was established, and the recognition rate of tomato leaf mildew samples reached 97.12%, which improved the recognition accuracy by 0.45% when compared with the single detection method, thereby achieving the accurate detection of facility diseases. Hyperspectral imaging ; Principal component analysis ; Artificial intelligence ; Pattern recognition (psychology) ; Remote sensing ; Mathematics ; Computer science ; Biological system ; Biology Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Powdery Mildew Fungal Diseases
Authors: Łukasz Szyrwiel | Christoph Gille | Michael Mülleder | Vadim Demichev | Markus Ralser
Source: PROTEOMICS (article, 2023-06-07)
Field: Chemistry — Spectroscopy

Fast proteomics with dia‐PASEF and analytical flow‐rate chromatography Increased throughput in proteomic experiments can improve accessibility of proteomic platforms, reduce costs, and facilitate new approaches in systems biology and biomedical research. Here we propose combination of analytical flow rate chromatography with ion mobility separation of peptide ions, data-independent acquisition, and data analysis with the DIA-NN software suite, to achieve high-quality proteomic experiments from limited sample amounts, at a throughput of up to 400 samples per day. For instance, when benchmarking our workflow using a 500-μL/min flow rate and 3-min chromatographic gradients, we report the quantification of 5211 proteins from 2 μg of a mammalian cell-line standard at high quantitative accuracy and precision. We further used this platform to analyze blood plasma samples from a cohort of COVID-19 inpatients, using a 3-min chromatographic gradient and alternating column regeneration on a dual pump system. The method delivered a comprehensive view of the COVID-19 plasma proteome, allowing classification of the patients according to disease severity and revealing plasma biomarker candidates. Proteome ; Chromatography ; Proteomics ; False discovery rate ; Biomarker discovery ; Workflow ; Volumetric flow rate ; Throughput ; Chemistry ; Computer science ; Bioinformatics ; Biology ; Biochemistry ; Database Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Mohammad Souri | Mohammad Kiani Shahvandi | Mohsen Chiani | Farshad Moradi Kashkooli | Ali Akbar Farhangi | Mohammad Reza Mehrabi | Arman Rahmim | Van M. Savage | M. Soltani
Source: Drug Delivery (article, 2023-03-09)
Field: Materials Science — Biomaterials

Stimuli-sensitive nano-drug delivery with programmable size changes to enhance accumulation of therapeutic agents in tumors Nano-based drug delivery systems hold significant promise for cancer therapies. Presently, the poor accumulation of drug-carrying nanoparticles in tumors has limited their success. In this study, based on a combination of the paradigms of intravascular and extravascular drug release, an efficient nanosized drug delivery system with programmable size changes is introduced. Drug-loaded smaller nanoparticles (secondary nanoparticles), which are loaded inside larger nanoparticles (primary nanoparticles), are released within the microvascular network due to temperature field resulting from focused ultrasound. This leads to the scale of the drug delivery system decreasing by 7.5 to 150 times. Subsequently, smaller nanoparticles enter the tissue at high transvascular rates and achieve higher accumulation, leading to higher penetration depths. In response to the acidic pH of tumor microenvironment (according to the distribution of oxygen), they begin to release the drug doxorubicin at very slow rates (i.e., sustained release). To predict the performance and distribution of therapeutic agents, a semi-realistic microvascular network is first generated based on a sprouting angiogenesis model and the transport of therapeutic agents is then investigated based on a developed multi-compartment model. The results show that reducing the size of the primary and secondary nanoparticles can lead to higher cell death rate. In addition, tumor growth can be inhibited for a longer time by enhancing the bioavailability of the drug in the extracellular space. The proposed drug delivery system can be very promising in clinical applications. Furthermore, the proposed mathematical model is applicable to broader applications to predict the performance of drug delivery systems. Drug delivery ; Drug ; Nanoparticle ; Bioavailability ; Materials science ; Doxorubicin ; Nanotechnology ; Distribution (mathematics) ; Targeted drug delivery ; Drug carrier ; Biomedical engineering ; Pharmacology ; Medicine ; Chemotherapy ; Surgery Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Angiogenesis and VEGF in Cancer
Authors: Xingjiang Wu | Xude Yu | Zekai Zhang | Hengyuan Liu | Sida Ling | Xueyan Liu | Cheng Lian | Jianhong Xu
Source: Advanced Functional Materials (article, 2023-05-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Anisotropic ZnS Nanoclusters/Ordered Macro‐Microporous Carbon Superstructure for Fibrous Supercapacitor toward Commercial‐Level Energy Density Abstract Fibrous supercapacitor (FSC) is of great attention in wearable electronics, but is challenged by low energy density, owing to disordered diffusion pathway and sluggish redox kinetics. Herein, using micro‐reaction strategy, an anisotropic superstructure is developed by in situ anchoring ultrafine zinc sulfine (ZnS) nanoclusters on conductively ordered macro‐microporous carbon skeleton via interfacial CSZn bonds (ZnS/SOM‐C). The anisotropic superstructure affords 3D ordered macro‐microporous pathways, large accessible surfaces, and highly dispersed active sites, which exhibit enhanced electrolyte mass diffusion, rapid interfacial charge transfer, and large faradaic ions storage (capacitance of 1158 F g −1 in KOH aqueous solution). By microfluidic spinning, the ZnS/SOM‐C is further assembled into fibrous electrode of FSC that delivers high capacitance (791 F g −1 ), commercial‐level energy density (172 mWh g −1 ), and durable stability. As a result, the FSC can realize wearable self‐powered applications (e.g., self‐cleaning ventilatory mask, smartwatch, and display), exhibiting the superiority in new energy and wearable industry. Materials science ; Supercapacitor ; Nanoclusters ; Microporous material ; Chemical engineering ; Superstructure ; Capacitance ; Nanotechnology ; Pseudocapacitor ; Electrolyte ; Electrode ; Composite material Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; MXene and MAX Phase Materials