jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jongmin Park | Sejin Kwon
Source: Aerospace (article, 2024-04-16)
Field: Materials Science — Materials Chemistry

Study on the Penetration Performance of a Double-Angle Linear Shaped Charge: Performance Improvement and Miniaturization This study was conducted on a linear shaped charge with a double-angle liner. The double-angle liner has a large inner apex angle and a small outer liner angle. Experiments and numerical analysis were performed in a penetration performance study, and it was confirmed that the experimental results and numerical analysis results matched well. As a result of the numerical analysis, at the standoff distance of 1.5 CD, the penetration performance of the double-angle linear shaped charge was improved by 14.5% compared to the conventional linear shaped charge, and at the standoff distance of 2.5 CD, the penetration performance was improved by 12.5%. For miniaturization, numerical analysis was performed by reducing the height of the explosive and the standoff distance. As a result of the numerical analysis, the penetration performance of the double-angle linear shaped charge was improved by 14.6% compared to the conventional linear shaped charge. Double-angle liners are effective in improving the penetration performance of linear shaped charges. Penetration (warfare) ; Materials science ; Miniaturization ; Shaped charge ; Penetration depth ; Computer simulation ; Numerical analysis ; Optics ; Explosive material ; Mechanics ; Physics ; Mathematics ; Chemistry ; Nanotechnology High-Velocity Impact and Material Behavior ; Energetic Materials and Combustion ; Electromagnetic Launch and Propulsion Technology
Authors: Han Yang | Qian Chen | Jianping Qian | Jiali Li | Xintao Lin | Zihan Liu | Nana Fan | Wei Ma
Source: AgriEngineering (article, 2024-01-08)
Field: Chemistry — Analytical Chemistry

Determination of Dry-Matter Content of Kiwifruit before Harvest Based on Hyperspectral Imaging Determining pre-harvest fruit maturity is vital to ensure the quality of kiwifruit, and dry-matter content is an important indicator of kiwifruit ripeness. To predict the pre-harvest dry-matter content of kiwifruit continuously in real-time with high accuracy, this study uses hyperspectral data of pre-harvest Jintao kiwifruit obtained by using a hyperspectral image acquisition device. The raw data underwent whiteboard correction, spectral data extraction, spectral pre-processing, and feature-band extraction, following which the dry-matter content of the fruit was predicted by using partial least squares (PLS) regression. The feature bands extracted by the random frog method were 538.93, 671.14, 693.41, 770.61, 796.98, 813.24, 841.21, 843.29, and 856.80 nm, which improve the accuracy of the PLS method for predicting dry-matter content, with R2 = 0.92 and a root mean square error (RMSE) of 0.41% for the training set, and R2 = 0.85 and a RMSE of 0.50% for the test set. These results show that the proposed method reduces the number of required bands while maintaining the prediction accuracy, thereby demonstrating the reliability of using hyperspectral data to predict the pre-harvest dry-matter content of kiwifruit. This method can effectively guide the management of kiwifruit harvesting period, establishing a theoretical foundation for precise unmanned harvesting. Hyperspectral imaging ; Dry matter ; Ripeness ; Partial least squares regression ; Mean squared error ; Mathematics ; Environmental science ; Artificial intelligence ; Computer science ; Horticulture ; Statistics ; Agronomy ; Biology Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Phytochemicals and Antioxidant Activities
Authors: Zengqi Yue | Tarik Sipahi | Hammad Ahmed | Muhammad Afnan Ansari | Guanchao Wang | Guanting Hou | Xianzhong Chen | Xibin Yang
Source: Laser & Photonics Review (article, 2024-05-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multispectral Polarization States Generation with a Single Metasurface Abstract Polarization state generation plays an important role in optics and are applied in many fields. Multispectral polarization manipulation can increase information capacity. To meet the requirement of miniaturization and integration, it is desirable to generate multispectral polarization states with a compact optical device. a metasurface device is proposed and experimentally demonstrated, which can simultaneously realize wavelength separation and polarization generation. A geometric metasurface is used to realize the phase and wavelength multiplexing. Six polarization states with different wavelengths are generated. Customized polarization states with predesigned wavelength information can add extra degrees of freedom for carrying information, opening a new window for portable polarization optics where low‐cost and miniaturized systems are in high demand. Multispectral image ; Polarization (electrochemistry) ; Metamaterial ; Optics ; Physics ; Optoelectronics ; Remote sensing ; Geology ; Chemistry Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Optical Wireless Communication Technologies
Authors: Masashi Shimada | Pierre-Clément A. Simon | Casey Icenhour | Gyanender Singh
Source: Fusion Engineering and Design (article, 2024-04-13)
Field: Materials Science — Materials Chemistry

Toward a high-fidelity tritium transport modeling for retention and permeation experiments Multiphysics ; Divertor ; Nuclear engineering ; Blanket ; Fusion power ; Materials science ; Tritium ; Computer science ; Tokamak ; Nuclear physics ; Plasma ; Physics ; Composite material ; Engineering ; Structural engineering Fusion materials and technologies ; Nuclear Materials and Properties ; Nuclear reactor physics and engineering
Authors: Isidoro Nieves-Pírez | Alfonso Muñoz | Francisco Almeida | Vicente Blanco
Source: The Journal of Supercomputing (article, 2024-04-16)
Field: Materials Science — Materials Chemistry

Energy efficiency and performance analysis of a legacy atomic scale materials modeling simulator (VASP) Abstract This work tackles the performance and energy consumption analysis of a legacy scientific application, the VASP (Vienna Ab-initio Simulation Package), an application commonly used by physicists and chemists for modeling materials at the atomic scale. Many of these scientific applications have been implemented in Fortran, where energy metrics instrumentation is not straightforward. We obtained performance figures (execution time and energy consumption) by instrumenting the source code using EML. This energy measurement library has been modified to introduce Fortran interfaces for these metrics. The analysis was carried out using different matrix algebra libraries, parallelization techniques, and hardware platforms, emphasizing on the MPI, OpenMP, and CUDA parallel implementations of the algorithms used in VASP. We employ various material specifications (atomic structures) and molecular sizes of a silicon-based crystal to create a set of benchmarks for these specifications, leading to some recommendations for final users regarding performance improvements. The proposed benchmarking technique assists the user in selecting the right combination of problem size, compilers, and parallelization options available in VASP. For a given system platform, the user will be able to determine not only the architecture to use (GPU or multicore processors), but also the appropriate library and parallelization according to the atomic structure and molecular size. Computer science ; Fortran ; Benchmarking ; Compiler ; CUDA ; Computational science ; Multi-core processor ; Energy consumption ; Parallel computing ; Supercomputer ; Efficient energy use ; Computer architecture ; Programming language Machine Learning in Materials Science ; Parallel Computing and Optimization Techniques ; Distributed and Parallel Computing Systems
Authors: Xiangxin Zhou | Xiwei Cheng | Yang Yuwei | Yu Bao | Liang Wang | Quanquan Gu
Source: arXiv (Cornell University) (preprint, 2024-03-07)
Field: Chemistry — Spectroscopy

DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the main goals in drug discovery -- designing novel ligands with desired properties, e.g., high binding affinity, easily synthesizable, etc. This challenge becomes particularly pronounced when the target-ligand pairs used for training do not align with these desired properties. Moreover, most existing methods aim at solving \textit{de novo} design task, while many generative scenarios requiring flexible controllability, such as R-group optimization and scaffold hopping, have received little attention. In this work, we propose DecompOpt, a structure-based molecular optimization method based on a controllable and decomposed diffusion model. DecompOpt presents a new generation paradigm which combines optimization with conditional diffusion models to achieve desired properties while adhering to the molecular grammar. Additionally, DecompOpt offers a unified framework covering both \textit{de novo} design and controllable generation. To achieve so, ligands are decomposed into substructures which allows fine-grained control and local optimization. Experiments show that DecompOpt can efficiently generate molecules with improved properties than strong de novo baselines, and demonstrate great potential in controllable generation tasks. Diffusion ; Statistical physics ; Computer science ; Biological system ; Physics ; Thermodynamics ; Biology Analytical Chemistry and Chromatography ; Chemistry and Chemical Engineering ; Computational Drug Discovery Methods
Authors: Mo Chen | Danhui Chen | Guanyu Li | Yong Wu
Source: Scientific Reports (article, 2024-05-18)
Field: Chemistry — Inorganic Chemistry

Cd(II)-based complex loaded with drug doxorubicin hydrogels against leukemia and reinforcement learning A new 3D metal-organic frameworks [Cd<sub>6</sub>(L)<sub>4</sub>(bipy)<sub>3</sub>(H<sub>2</sub>O)<sub>2·</sub>H<sub>2</sub>O] (1) was gained by employing Cd(II) and organic ligand [H<sub>3</sub>L = 4,4',4''-(benzene-1,3,5-triyltris(oxy))tribenzoic acid)benzene acid; bipy = 4,4'-bipyridine] in the solvothermal condition, which has been fully examined via single-X ray diffraction, FTIR and elemental analysis and so on. Using natural polysaccharides hyaluronic acid (HA) and carboxymethyl chitosan (CMCS) as raw materials, we successfully prepared HA/CMCS hydrogels and observed their internal micromorphology by scanning electron microscopy. Using doxorubicin (Dox) as a drug model, we synthesized a novel metal gel particle loaded with doxorubicin, and their encapsulation and release effects were studied using fluorescence spectroscopy, followed by further investigation of their components through thermogravimetric analysis. Based on this, the therapeutic effect on leukemia was evaluated. Finally, an enhanced learning method for automatically designing new ligand structures from host ligands was proposed. Through generative modeling and molecular docking simulations, the biological behavior of the host and predicted cadmium complexes was extensively studied. Thermogravimetric analysis ; Self-healing hydrogels ; Metal-organic framework ; Nuclear chemistry ; Chemistry ; Doxorubicin ; Materials science ; Polymer chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Nanoplatforms for cancer theranostics
Authors: Giorgio Luciano | Roman Svoboda
Source: Modelling and Simulation in Materials Science and Engineering (article, 2024-02-08)
Field: Materials Science — Materials Chemistry

Simulation and non-linear optimization of kinetic models for solid-state processes Abstract Numerical simulations and optimizations methods are increasingly used in the field of kinetic analysis of solid-state processes, such as the crystallization of glassy materials. The influence of the simulations accuracy (with the two main factors being the initial value of conversion rate and the density of points) on the kinetic distortions was tested for the major solid-state kinetic models: nucleation-growth Johnson–Mehl–Avrami model, n th order reaction model, autocatalyzed n th order reaction model, diffusion models, contracting cylinder and contracting sphere models. The simulations were performed using a self-developed software based on the LSODA initial-value-problem-solver; the evaluation of the changes in the shape of the kinetic peaks was done using a commercial software that utilizes a standardized multivariate kinetic analysis approach. The accuracy was found to be influenced mainly by initial value of conversion rate. For majority of the tested kinetic models, the simulation accuracy had negligible effect on the consequently determined values activation energy, pre-exponential factor, integrated area of the kinetic peaks, or the asymmetry-determining values of the models kinetic exponents. Significant influence of the simulation accuracy was observed for the models with active autocatalytic features, which were identified to be the main source of the deviations introduced and propagated through the simulation algorithm. Contrary to the previous research, the deviations of the simulated peaks shape cannot be associated solely with the positive asymmetry of the kinetic peaks. Materials science ; Kinetic energy ; Solid-state ; Thermodynamics ; Statistical physics ; Physical chemistry ; Classical mechanics ; Physics Thermal and Kinetic Analysis ; Energetic Materials and Combustion ; Chemical Thermodynamics and Molecular Structure
Authors: Subhamoy Bhowmick | Bart Michielsen | Monika Kus | Steven Mullens | Pegie Cool | Elena M. Seftel
Source: Separation and Purification Technology (article, 2024-07-02)
Field: Materials Science — Materials Chemistry

Efficient vanadium recovery from highly alkaline solution using Lanthanum doped Mg-Al LDH: A promising approach for sustainable resource extraction Lanthanum ; Vanadium ; Extraction (chemistry) ; Doping ; Chemistry ; Inorganic chemistry ; Nuclear chemistry ; Materials science ; Chromatography Layered Double Hydroxides Synthesis and Applications ; Extraction and Separation Processes ; Metal Extraction and Bioleaching
Authors: Snehal Reddy Vakati | Gary Vanderlaan | Matthew D. Gacura | Xiaoxu Ji | Longyan Chen | Davide Piovesan
Source: Polymers (article, 2024-02-08)
Field: Materials Science — Biomaterials

Synthesis of Poly-Lactic Acid by Ring Open Polymerization from Beer Spent Grain for Drug Delivery Poly-lactic acid (PLA) is a synthetic polymer that has gained popularity as a scaffold due to well-established manufacturing processes, predictable biomaterial properties, and sustained therapeutic release rates. However, its drawbacks include weak mechanical parameters and reduced medicinal delivery efficacy after PLA degradation. The development of synthetic polymers that can release antibiotics and other medicines remains a top research priority. This study proposes a novel approach to produce PLA by converting Brewer's spent grain (BSG) into lactic acid by bacterial fermentation followed by lactide ring polymerization with a metal catalyst. The elution properties of the PLA polymer are evaluated using modified Kirby-Bauer assays involving the antimicrobial chemotherapeutical, trimethoprim (TMP). Molded PLA polymer disks are impregnated with a known killing concentration of TMP, and the PLA is evaluated as a drug vehicle against TMP-sensitive <i>Escherichia coli</i>. This approach provides a practical means of assessing the polymer's ability to release antimicrobials, which could be beneficial in exploring new drug-eluting synthetic polymer strategies. Overall, this study highlights the potential of using BSG waste materials to produce valuable biomaterials of medical value with the promise of expanded versatility of synthetic PLA polymers in the field of drug-impregnated tissue grafts. Lactic acid ; Polymer ; Materials science ; Drug delivery ; Polymerization ; Biodegradable polymer ; Biomaterial ; Polylactic acid ; Lactide ; Nanotechnology ; Bacteria ; Composite material biodegradable polymer synthesis and properties ; Probiotics and Fermented Foods ; Nanocomposite Films for Food Packaging
Authors: Tzong‐Horng Liou | Jyun-Jie Huang
Source: Toxics (article, 2024-01-19)
Field: Chemistry — Organic Chemistry

Efficient Removal of Hazardous P-Nitroaniline from Wastewater by Using Surface-Activated and Modified Multiwalled Carbon Nanotubes with Mesostructure P-nitroaniline (PNA) is an aniline compound with high toxicity and can cause serious harm to aquatic animals and plants. Multiwalled carbon nanotubes (MWCNTs) are a multifunctional carbon-based material that can be applied in energy storage and biochemistry applications and semiconductors as well as for various environmental purposes. In the present study, MWCNTs (CO<sub>2</sub>-MWCNTs and KOH-MWCNTs) were obtained through CO<sub>2</sub> and KOH activation. ACID-MWCNTs were obtained through surface treatment with an H<sub>2</sub>SO<sub>4</sub>-HNO<sub>3</sub> mixture. Herein, we report, for the first time, the various MWCNTs that were employed as nanoadsorbents to remove PNA from aqueous solution. The MWCNTs had nanowire-like features and different tube lengths. The nanotubular structures were not destroyed after being activated. The KOH-MWCNTs, CO<sub>2</sub>-MWCNTs, and ACID-MWCNTs had surface areas of 487, 484, and 80 m<sup>2</sup>/g, respectively, and pore volumes of 1.432, 1.321, and 0.871 cm<sup>3</sup>/g, respectively. The activated MWCNTs contained C-O functional groups, which facilitate PNA adsorption. To determine the maximum adsorption capacity of the MWCNTs, the influences of several adsorption factors-contact time, solution pH, stirring speed, and amount of adsorbent-on PNA adsorption were investigated. The KOH-MWCNTs had the highest adsorption capacity, followed by the CO<sub>2</sub>-MWCNTs, pristine MWCNTs, and ACID-MWCNTs. The KOH-MWCNTs exhibited rapid PNA adsorption (>85% within the first 5 min) and high adsorption capacity (171.3 mg/g). Adsorption isotherms and kinetics models were employed to investigate the adsorption mechanism. The results of reutilization experiments revealed that the MWCNTs retained high adsorption capacity after five cycles. The surface-activated and modified MWCNTs synthesized in this study can effectively remove hazardous pollutants from wastewater and may have additional uses. Hazardous waste ; Activated carbon ; Wastewater ; Surface modification ; Carbon nanotube ; Chemical engineering ; Adsorption ; Materials science ; Chemistry ; Pulp and paper industry ; Waste management ; Nanotechnology ; Environmental science ; Environmental engineering ; Organic chemistry ; Physical chemistry Nanomaterials for catalytic reactions ; Ammonia Synthesis and Nitrogen Reduction ; Adsorption and biosorption for pollutant removal
Authors: Xiaomin Cao | Yuan‐Qiu Cheng | Mengmeng Chen | Shunyu Yao | An‐Kang Ying | Xiuzhen Wang | Dong‐Sheng Guo | Yue Li
Source: Nanomaterials (article, 2024-05-16)
Field: Chemistry — Inorganic Chemistry

Sulfonated Azocalix[4]arene-Modified Metal–Organic Framework Nanosheets for Doxorubicin Removal from Serum Chemotherapy is one of the most commonly used methods for treating cancer, but its side effects severely limit its application and impair treatment effectiveness. Removing off-target chemotherapy drugs from the serum promptly through adsorption is the most direct approach to minimize their side effects. In this study, we synthesized a series of adsorption materials to remove the chemotherapy drug doxorubicin by modifying MOF nanosheets with sulfonated azocalix[4]arenes. The strong affinity of sulfonated azocalix[4]arenes for doxorubicin results in high adsorption strength (Langmuir adsorption constant = 2.45-5.73 L mg<sup>-1</sup>) and more complete removal of the drug. The extensive external surface area of the 2D nanosheets facilitates the exposure of a large number of accessible adsorption sites, which capture DOX molecules without internal diffusion, leading to a high adsorption rate (pseudo-second-order rate constant = 0.0058-0.0065 g mg<sup>-1</sup> min<sup>-1</sup>). These adsorbents perform effectively in physiological environments and exhibit low cytotoxicity and good hemocompatibility. These features make them suitable for removing doxorubicin from serum during "drug capture" procedures. The optimal adsorbent can remove 91% of the clinical concentration of doxorubicin within 5 min. Doxorubicin ; Metal-organic framework ; Metal ; Materials science ; Chemistry ; Nanotechnology ; Organic chemistry ; Medicine ; Internal medicine Metal-Organic Frameworks: Synthesis and Applications ; Nanoparticle-Based Drug Delivery ; Dendrimers and Hyperbranched Polymers
Authors: Jiaxuan Shi | Junli Wang | Wentao Wang | Xuan Wu | Hui Wang | Jianwei Li
Source: Nanomaterials (article, 2024-03-20)
Field: Chemistry — Inorganic Chemistry

Efficient and Selective Removal of Palladium from Simulated High-Level Liquid Waste Using a Silica-Based Adsorbent NTAamide(C8)/SiO2-P In order to realize the effective separation of palladium from high-level liquid waste (HLLW), a ligand-supported adsorbent (NTAamide(C8)/SiO<sub>2</sub>-P) was prepared by the impregnation method in a vacuum. The SiO<sub>2</sub>-P carrier was synthesized by in situ polymerization of divinylbenzene and styrene monomers on a macroporous silica skeleton. The NTAamide(C8)/SiO<sub>2</sub>-P adsorbent was fabricated by impregnating an NTAamide(C8) ligand into the pore of a SiO<sub>2</sub>-P carrier under a vacuum condition. The adsorption performance of NTAamide(C8)/SiO<sub>2</sub>-P in nitric acid medium has been systematically studied. In a solution of 0.2 M HNO<sub>3</sub>, the distribution coefficient of Pd on NTAamide(C8)/SiO<sub>2</sub>-P was 1848 mL/g with an adsorption percentage of 90.24%. With the concentration of nitric acid increasing, the adsorption capacity of NTAamide(C8)/SiO<sub>2</sub>-P decreases. Compared to the other 10 potential interfering ions in fission products, NTAamide(C8)/SiO<sub>2</sub>-P exhibited excellent adsorption selectivity for Pd(II). The separation factor (SF<sub>Pd/other metals</sub> > 77.8) is significantly higher than that of similar materials. The interference of NaNO<sub>3</sub> had a negligible effect on the adsorption performance of NTAamide(C8)/SiO<sub>2</sub>-P, which maintained above 90%. The adsorption kinetics of Pd(II) adsorption on NTAamide(C8)/SiO<sub>2</sub>-P fits well with the pseudo-second order model. The Sips model is more suitable than the Langmuir and Freundlich model for describing the adsorption behavior. Thermodynamic analysis showed that the adsorption of Pd(II) on NTAamide(C8)/SiO<sub>2</sub>-P was a spontaneous, endothermic, and rapid process. NTAamide(C8)/SiO<sub>2</sub>-P also demonstrated good reusability and economic feasibility. Adsorption ; Nitric acid ; Palladium ; Divinylbenzene ; Freundlich equation ; Endothermic process ; Polymerization ; Selective adsorption ; Ligand (biochemistry) ; Chemistry ; Langmuir ; Selectivity ; Styrene ; Inorganic chemistry ; Materials science ; Chemical engineering ; Nuclear chemistry ; Catalysis ; Organic chemistry ; Polymer ; Copolymer Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Covalent Organic Framework Applications