jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lamara Achiţei | George Achiţei | Daria Sachelarie | Aristotel Popescu
Source: Buletinul Institutului Politehnic din Iaşi. Secţia Construcţii de maşini/Buletinul Institutului Politehnic din Iaşi, Secţia Construcţii de maşini (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Thermoelectric Generators in Automotive Applications: A Comprehensive Review of Concepts, Materials, and Integration Strategies Abstract The transportation sector accounts for nearly one quarter of global primary energy consumption, with internal combustion engines losing more than two-thirds of their fuel energy as waste heat. In the context of the growing interest in energy efficiency and reduction of pollutant emissions, thermoelectric devices stand out as a promising solution, capable of transforming residual thermal energy into electrical power through the Seebeck effect. Use of thermoelectric generators in automobiles is attracting increased interest from the industrial and scientific communities, as harnessing energy from waste heat within exhaust gases may significantly improve energy conversion efficiency, reduce fuel consumption, without moving parts, in a silent, compact and reliable manner. Nevertheless, the widespread adoption remains limited due to low conversion efficiency, material costs, and integration challenges in dynamic vehicle environments. This analysis contributes to a better understanding of the thermoelectric devices potential use in automotive applications and outlines future directions for research and development. In addition, the development of more thermally efficient architectures and the combination with energy storage systems could lead to more viable solutions for electric and hybrid vehicles. Automotive industry ; Thermoelectric effect ; Context (archaeology) ; Energy transformation ; Thermoelectric generator ; Waste heat ; Combustion ; Thermal energy ; Electricity generation ; Automotive engine Advanced Thermoelectric Materials and Devices ; MXene and MAX Phase Materials ; Innovative Energy Harvesting Technologies
Authors: Ji Eun Lee | Yong Son | Seong Je Park
Source: Polymers (article, 2025-12-16)
Field: Materials Science — Polymers and Plastics

Influence of Nozzle Speed on the Crystallinity and Solubility of Polyvinyl Alcohol in Material Extrusion Material extrusion (MEX) commonly requires support structures, and their rapid removal is essential for improving overall process efficiency. This study investigates the effect of nozzle speed on the crystallinity and dissolution behavior of polyvinyl alcohol (PVA) supports fabricated by MEX. The measured crystallinity values are 28.8%, 25.4%, and 23.7% at nozzle speeds of 20 mm/s, 60 mm/s, and 100 mm/s, respectively. Dissolution rates are measured as 0.2144%/min, 0.2378%/min, and 0.2544%/min at nozzle speeds of 20 mm/s, 60 mm/s, and 100 mm/s, respectively. These results demonstrate that nozzle speed is a key parameter that governs both crystallinity and dissolution behavior of PVA. As a result, higher nozzle speeds not only shorten fabrication time but also produce supports with lower crystallinity. Thus, support structures can be removed more quickly and efficiently at high nozzle speeds. This work provides a new perspective on accelerating support dissolution, demonstrating that PVA crystallinity can be tailored through process parameter control in MEX from a chemical viewpoint, rather than relying on conventional physical approaches. Crystallinity ; Nozzle ; Dissolution ; Polyvinyl alcohol ; Extrusion ; Solubility Polymer Science and PVC ; Polymer Foaming and Composites ; Polymer crystallization and properties
Authors: X. Bian | Xiang’ai Cheng | Jiahui Liao | Zhengli Hua | Zhongjie Xu | Jiangbin Zhang | Zhongyang Xing
Source: Photonics (article, 2025-09-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Transformer-Based Approach to Facilitate Inverse Design of Achromatic Metasurfaces Accurate and efficient prediction of the spectral responses of metasurface unit cells is key to intelligent metasurface design. Here, we propose a Shape-integrated Dual-Spectrum-aware transformer (SiDSaT) for forward prediction of metasurface responses. Trained on a large-scale simulation dataset, SiDSaT achieves a phase mean absolute error (MAE) below 0.05 across both cylindrical and cuboidal unit cells, demonstrating strong prediction accuracy and generalization. We further embedded SiDSaT into an inverse design framework and applied it to the design of single-wavelength and broadband achromatic metalenses. Results of focusing performance and dispersion control confirm the effectiveness and versatility of SiDSaT in supporting the high-precision inverse design of metasurface optical devices. This work offers a scalable and accurate approach for intelligent metasurface design across diverse shape configurations and broadband spectral ranges. Achromatic lens ; Broadband ; Inverse ; Inverse problem ; Dispersion (optics) ; Scalability ; Transformer ; Phase (matter) Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: F. Ahmed | Ahmed S. Abbas | Ibtisam Abdul Wahid Rasheed Aljazaery
Source: Indonesian Journal of Chemistry (article, 2025-12-01)
Field: Chemistry — Analytical Chemistry

Cloud Point Extraction Method for Spectrophotometric Determination of Copper(II) in Real and Drinking Water Samples Using New Reagent (&lt;i&gt;Z&lt;/i&gt;)-2-(((2,4-dinitrophenyl)imino)methyl)phenol This method involved the spectrophotometric estimation of copper(II) using the new reagent (Z)-2-(((2,4-dinitrophenyl)imino)methyl)phenol, at a wavelength of maximum absorption of the colored compound at 420 nm, as well as the determination of optimal complex conditions for copper(II) determination. The calibration curve for the copper(II) ion complex with the reagent was established, and the concentration range according to Beer's law was between 10 and 20 μg mL−1, with a correlation coefficient of 0.9940, the molar absorption coefficient of 0.7930 × 103 L mol−1 cm−1, and Sandel's sensitivity of 0.08 μg cm−2. The copper(II) was then preconcentrated and determined using the cloud point extraction technique, and the complex formed's calibration curve was determined. The concentrations that adhered to Beer's law were found to be between 1 and 10 μg mL−1, with a correlation coefficient of 0.9965, molar absorption coefficient 0.1485 × 104 L mol−1 cm−1, and Sandel's sensitivity 0.0427 μg cm−2. The analytical method was subsequently used to detect the presence of copper(II) in drinking water samples, i.e., Eyun Baghdad, Saha, Sana, Nawar, Al-furqan, Pearl, and Aquafina. Compared with the outcomes of flame atomic absorption spectrometry, the results were analogous. Reagent ; Calibration curve ; Correlation coefficient ; Extraction (chemistry) ; Analytical Chemistry (journal) ; Cloud point ; Molar absorptivity ; Absorption (acoustics) ; Calibration Analytical chemistry methods development ; Water Quality Monitoring and Analysis ; Spectroscopy and Chemometric Analyses
Authors: Mahsa Nazemi Ashani | Alberto Otero‐de‐la‐Roza | Gino A. DiLabio
Source: ChemRxiv (preprint, 2025-04-08)
Field: Materials Science — Materials Chemistry

Constructing Accurate Potential Energy Surfaces with Limited High-Level Data Using Atom-Centered Potentials and Density Functional Theory We present a general method for the development of a Δ-DFT-type approach for the calculation of accurate potential energy surfaces (PESs) using a minimal amount (hundreds) of high-level wavefunction theory reference data. The method uses a quasirandom (Sobol) approach to sample points on the PES for which reference data are generated. These data are then used to fit atom-centered potentials (ACPs) that improve the accuracy of the PES predicted by a density-functional theory method. The end result is an ACP-augmented DFT method capable of describing a region of the PES for the chosen molecule with approximately the same accuracy as the high-level method, but at approximately the same cost as the DFT method. The effectiveness of the algorithm is demonstrated through its application to the HFCO and uracil molecules. For HFCO, the root-mean-square error (RMSE) using B3LYP/def2-TZVPP in the description of the PES involving energies up to 40000 cm-1 above the global minimum was reduced from 829.2 cm-1 to 56.0 cm-1 with an ACP developed with as few as 272 CCSD(T)-F12/cc-pVTZ-F12 reference data points in the training set. For the more complex uracil molecule treated with B3LYP/6-311++G(2d,2p), the RMSE in the PES up to 7000 cm-1 above the global minimum was reduced from 82.6 cm-1 to 9.9 cm-1 with 404 reference data points in the ACP training set. The quality of the PESs obtained is further demonstrated by comparing the predicted fundamental vibrational frequencies relative to experimental spectroscopic data. The new ACP-based protocol represents a promising tool for generating accurate PESs for molecules of arbitrary size at minimal computational cost, which can then be used in computational quantum dynamics and spectroscopic studies. Density functional theory ; Atom (system on chip) ; Energy (signal processing) ; Physics ; Atomic physics ; Computer science ; Quantum mechanics ; Embedded system Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Advanced Chemical Physics Studies
Authors: Kai‐Chen Wang | Louis DeFalco | Chaitanya K. Jaladanki | Roland G. Huber | Christina L. L. Chai | Hao Fan
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-07-07)
Field: Chemistry — Organic Chemistry

Evaluating Molecular Docking Programs for RNA-Targeted Ligand Screening: Influence of Binding Modes and Ligand Types ABSTRACT Structured RNAs are critical regulators of gene expression and represent promising targets for drug discovery. Despite this potential, structure-based virtual screening approaches—in particular, molecular docking—have been underutilized for RNA targets, largely due to the intrinsic conformational flexibility of RNA and the limited docking methods specifically optimized for RNA. In our study, we evaluated the efficacy of three widely used docking programs for RNA-ligand docking screens. The performance of these programs — Glide, Gold, and rDock, were evaluated with the dataset of 25 diverse RNA targets with 432 small molecule RNA binders. We found that the performance was similar across docking methods, but consistent differences emerged among RNA classes. We further explored consensus scoring across both receptor conformations and docking methods, finding that selecting the average scores across docking programs and RNA structures yielded stable performance when compared to individual methods. Finally, clustering analysis of RNA binders revealed distinct scoring function preferences for different chemotypes of RNA binders, underscoring the potential for tailored scoring strategies in RNA-targeted drug discovery. Together, this work provides a comprehensive evaluation of the performance of available docking methods in different cases of RNA-ligand docking and offers practical guidance for improving virtual screening against structured RNAs. Docking (animal) ; Protein–ligand docking ; Ligand (biochemistry) ; Computational biology ; Chemistry ; RNA ; Computer science ; Biochemistry ; Biology ; Virtual screening ; Medicine ; Drug discovery ; Receptor ; Gene Click Chemistry and Applications ; Computational Drug Discovery Methods ; Metal complexes synthesis and properties
Authors: Fika Dewi Pratiwi | Hartoyo Notonegoro | Denny Syaputra
Source: Jurnal Teknologi Perikanan dan Kelautan (article, 2025-08-11)
Field: Materials Science — Biomaterials

EVALUATION OF CHITOSAN QUALITY FROM SHRIMP, CRAB, AND BLUE SWIMMING CRAB WASTE: YIELD, WATER CONTENT, AND DEGREE OF DEACETYLATION Mud crab, blue swimming crab, and vannamei shrimp carapace are crustacean wastes that have not been optimally utilized in Bangka Island and have the potential to pollute the environment. Converting the biomass from this waste into chitosan supports the principles of a circular economy. This study evaluates the quality of chitosan produced from crustacean waste based on yield, moisture content, and degree of deacetylation (DD), and compares two FTIR-based methods for estimating DD using the spectral band ratios A1320/A1420 and A1655/A3450. Carapace waste (100 g) was processed through demineralization (1.5 M HCl), deproteinization (3.5% NaOH), and deacetylation (60% NaOH) with two replications per species. The chitosan yields were 4.0% ± 0.5 (crab), 8.7% ± 0.5 (shrimp), and 12.4% ± 0.9 (shrimp), respectively. The water content was still within the limits of SNI 7949:2013 (&lt;12%), namely 6.4% ± 2.0, 10.7% ± 2.7, and 6.3% ± 0.6. Based on the A1320/A1420 ratio, the DD values were 86.8% ± 0.4, 84.4% ± 0.1, and 95.3% ± 2.5, respectively, all exceeding the minimum standard of 75%. In contrast, the A1655/A3450 method produces much lower DD values ​​(&lt;75%). These findings indicate that local crustacean shell waste has strong potential as a source of high-quality chitosan. FTIR is a practical method for DD estimation, but it still needs further validation, especially with standard methods such as 1H-NMR. Shrimp ; Chitosan ; Carapace ; Water content ; Penaeus ; Crustacean ; Fishery ; Demineralization ; Animal science ; Chemistry ; Food science ; Nuclear chemistry ; Pulp and paper industry ; Biology ; Materials science ; Biochemistry Nanocomposite Films for Food Packaging ; Aquatic life and conservation ; Food and Agricultural Sciences
Authors: Dr.T.AMALRAJ VICTOIRE
Source: INTERANTIONAL JOURNAL OF SCIENTIFIC RESEARCH IN ENGINEERING AND MANAGEMENT (article, 2025-06-06)
Field: Materials Science — Surfaces, Coatings and Films

Graphene-Based Surface Layer for Crystalline Deposition Control in Cryogenics ABSTRACT The system has been designed to offer a way to keep frost from forming on your plants on special types of vessels known as cryogenic tanks. There is an organized routine to how it’s run a proven system that handles all tasks in an organized way simple. It starts when an administrator takes charge. It processes registrations and sets up teams as they are being developed the process covers methods of gaining access to the system. After a team is granted access, members of the team receive email notifications with login credentials to enter the platform. The administrator takes on the very important job of uploading critical requirements needed for the project to get started and succeed at it. The first of these requirements is a set of specifications for the tank. This is very much needed because the tank specifications provide a foundation that the system can build upon to create a necessary calculations suite. Using this, the system determines the next two big steps. Number one is calculating the surface area of the tank, which is not trivial by any means. Number two is determining the amount of graphene oxide that is required to make a coating that will stop frost from forming on the tank. The coatings production process, the system needs two essential things: number one, a suite of calculations that is very much tied to the tank specifications and number two, a very important manager (the administrator again, but now also a project owner for coatings production) who can keep the workflow going and debug problems as they arise. The system provides a sustainable and reliable way of ensuring cryogenic performance, with big implications for places like the aerospace and biomedical industries. But you can't just hope the system will not only work but also be cost-effective for big businesses. Keywords: Graphene Coating, Cryogenic Frost Prevention, Machine Learning, Generative Adversarial Networks (GANs), K-Means Clustering, Automated Thermal Management Graphene ; Cryogenics ; Layer (electronics) ; Deposition (geology) ; Materials science ; Nanotechnology ; Layer by layer ; Chemical engineering ; Engineering ; Physics ; Geology ; Thermodynamics Electron and X-Ray Spectroscopy Techniques ; Machine Learning in Materials Science ; Quantum Dots Synthesis And Properties
Authors: Yury G. Slizhov | Evgenia A. Pakhnutova | Ж. В. Фаустова | Aleksandra I. Bugaeva | М. А. Гавриленко
Source: Bulletin of the Tomsk Polytechnic University Geo Assets Engineering (article, 2025-06-30)
Field: Chemistry — Spectroscopy

Fast and sensitive determination of the higher alcohols in water using microextraction with glycoluryl modified sorbent Relevance. The need for sensitive determination of the content of higher alcohols in water and water-oil emulsions to solve hydrological problems and tracer studies of oil deposits. Aim. Minimization of sample preparation in the gas chromatographic determination of higher alcohols based on the use of macrocyclic glycoluryl derivatives as a new sorption material. Methods. Gas chromatography, thermogravimetry, statistical methods. Results and conclusions. The authors have developed new sorbents based on the Chromaton N-AW DMCS solid carrier and macrocyclic glycoluryl derivatives in combination with fixed liquid phases OV-101, SE-52 and CBWX 20M for microextraction. The paper shows practical application of an environmentally friendly analytical technique for the gas chromatographic determination of higher alcohols in water bodies. The validation of the method was performed using calibration and minimization of matrix effect. The proposed method demonstrated low detection and quantification limits, 1,5 and 4,5 mg/L, respectively, while the accuracy of the method did not exceed 10%. At the stage of microextraction of higher alcohols, the extraction rate was &gt;94%. The use of mixtures of macrocyclically produced glycoluryl with fixed liquid phases OV-101, SE-52 and CBWX 20M for gas chromatographic separation and identification showed a resolution of high alcohols with hydrocarbons &gt;1.12, which confirms the selectivity of their separation. The authors studied the textural and chromatographic properties of new sorption materials, determined the thermal stability range of macrocyclic glycoluryl derivatives and the maximum operating temperature of sorbents. The paper demonstrates the possibility of practical application of the obtained new sorption materials for microextraction and gas chromatographic express determination of higher aliphatic alcohols C3-C12 at sufficiently low detection and quantification limits. Sorbent ; Solid-phase microextraction ; Chromatography ; Chemistry ; Gas chromatography–mass spectrometry ; Mass spectrometry ; Organic chemistry ; Adsorption Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies ; Analytical chemistry methods development
Authors: R. Manjunath | Sushruta S. Hakkimane | B. S. Shashikala | Santosh L. Gaonkar
Source: Scientific Reports (article, 2025-07-15)
Field: Chemistry — Organic Chemistry

Design, synthesis and evaluation of benzodioxole and bromofuran tethered 1,2,4-triazole hybrids as potential anti breast cancer agents with computational insights 1,2,4-Triazole derivatives are the focus of extensive research in medicinal chemistry because of their diverse biological activities, particularly their potential as anticancer agents. In this study, we designed and synthesized six compounds featuring benzo[d][1,3]dioxole and 5-bromofuran tethered to 1,2,4-triazole hybrids. This was achieved through an efficient four-step protocol with reproducible results. The characterization of the 1,2,4-triazoles was conducted via various analytical techniques, including FTIR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, and mass spectrometry. The in vitro anti-breast cancer activities of synthesized 1,2,4-triazols were evaluated against the MCF-7 cell line using the MTT assay. Among all the synthesized compounds, compound 12b demonstrated an excellent IC<sub>50</sub> value of 3.54 ± 0.265 µg/mL. Additionally, in silico studies, such as molecular docking to predict the orientation of the compounds, molecular dynamics simulations to evaluate binding stability with the target protein, drug-likeness studies to evaluate Lipinski's rule of five and Jorgensen's rule of three, DFT analysis to determine the energy gap of the frontier molecular orbitals (FMOs) and the molecular electrostatic potential (MEP) for identifying sites of nucleophilic and electrophilic attacks, were also conducted. Hybrid ; Breast cancer ; Computational biology ; Cancer ; Computer science ; Combinatorial chemistry ; Bioinformatics ; Cancer research ; Medicine ; Biology ; Chemistry ; Internal medicine ; Botany Click Chemistry and Applications ; Synthesis and biological activity ; Synthesis and Reactivity of Heterocycles
Authors: Soojin Yi | Junhyeon Park | Jiyoung Park | Kyung-Jin Kim | Juhyun Kim
Source: Journal of Microbiology and Biotechnology (article, 2025-07-14)
Field: Materials Science — Biomaterials

Rapid Screening of Plastic-Degrading Enzymes Using an Optimized Cell-Free Protein Synthesis Platform The accumulation of plastic waste poses a significant environmental challenge, necessitating the development of efficient plastic-degrading enzymes for bioremediation and recycling. However, traditional enzyme engineering approaches rely on microbial expression systems and are time-consuming and prone to unintended interactions between host cells and recombinant circuits. To address these limitations, a cell-free protein synthesis (CFPS) platform was developed for rapidly screening plastic-degrading enzymes. Using CFPS, cutinase and PET-degrading enzymes (PETases) were successfully synthesized, and their catalytic activities were assessed using polymer-containing agar plates. Clear degradation halos were observed for cutinase and PETase on polycaprolactone (PCL)-containing and bis (2-hydroxyethyl) terephthalate (BHET)-containing plates, respectively. The optimization of CFPS conditions revealed that enzyme synthesis efficacy was higher at room temperature than at 37°C. The screening of PETase variants (C3 N1377, Mipa-P, and C5 N1251), synthesized using the CFPS platform, demonstrated that the catalytic activity of Mipa-P was the highest and surpassed that of IsPETase. This finding was further validated through purified enzyme analysis. Our results establish CFPS as a rapid, scalable, and cell-free alternative platform for screening and optimizing plastic-degrading enzymes, facilitating advancements in enzymatic plastic recycling. Enzyme ; Cell-free protein synthesis ; Chemistry ; Biochemistry ; Protein engineering ; Protein biosynthesis ; Computational biology ; Biology biodegradable polymer synthesis and properties ; Click Chemistry and Applications ; Biotin and Related Studies