jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sanket Ratnaparkhia | Pankaj Mandapea | Chandrakant Wadilea | Divyanka Bodasa | Denish Dighore
Source: International Journal of Research Publication and Reviews (article, 2025-08-01)
Field: Chemistry — Analytical Chemistry

Process Analytical Technology in Pharmaceutical Manufacturing of Oral Solids with Applications of Artificial Neural Networks – A Concise Review Industry 4.0 is revolutionizing production by adopting digitalization, automation, and big data, with the objective of achieving interlocked systems, sovereign decision-making, and intelligent factories.Machine learning methodologies, including artificial neural networks (ANN), have surfaced as effective instruments for tackling associated computational challenges.The pharmaceutical industry has also benefited from these improvements, as the Process Analytical Technology (PAT) project has facilitated real-time process analysis and enabled science-and risk-based flexible production.This approach enables quicker and more economical production, simultaneously minimizing waste and thereby reducing the environmental footprint.This article seeks to evaluate the potential of artificial neural networks in the context of process analytical technology to facilitate the modernization of pharmaceutical manufacturing.A systematic evaluation of the current state of artificial neural networks (ANNs) is conducted concerning the predominant production processes of solid pharmaceutical goods, highlighting potential research gaps and future initiatives.This review may facilitate the advancement of machine learning methodologies in therapeutic fabrication and ultimately support the establishment of intelligent manufacturing systems with automated quality assurance. Artificial neural network ; Process (computing) ; Manufacturing engineering ; Manufacturing process ; Computer science ; Process engineering ; Biochemical engineering ; Engineering ; Management science ; Artificial intelligence ; Materials science Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Chromatography in Natural Products
Authors: Florent Pawula | Mathias Hamitouche | Linda Abbassi | Agathe Bajan | Cédric Bourgès | Takao Mori | Jean‐François Halet | David Berthebaud | G. Lambard
Source: Science and Technology of Advanced Materials Methods (article, 2025-08-14)
Field: Materials Science — Materials Chemistry

Enhancing thermoelectric efficiency of GeTe through process improvement via active learning assisted by Bayesian optimisation In this work, we use a melt process in a vacuum-sealed quartz tube followed by spark plasma sintering to synthesize GeTe compounds. Through the application of active learning with Bayesian optimization, we systematically explore the process parameters to enhance the thermoelectric figure of merit (zT) to achieve a value of zT = 1.14 at 700 K. The results demonstrate an improvement of 25% over the equivalent 2-step process, the same efficiency (within 5%) as the 3-step process while drastically reducing processing time by over 90%, and this within 24 experiments out of more than 18 billion possible combinations. This illustrates the potential of the utilization of GeTe in mid-temperature range applications, and the effectiveness of artificial intelligence assistance to improve materials' properties in the tremendously vast process parameters space. This study is intended to be a textbook case displaying the effectiveness of active learning and Bayesian optimization at performing a full process optimization for enhancing the performance of a material with minimum experimental trials, time and cost. Process (computing) ; Active learning (machine learning) ; Bayesian probability ; Thermoelectric cooling ; Thermoelectric effect ; Work (physics) Advanced Thermoelectric Materials and Devices ; Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films
Authors: Ali Mokhtari | Mehdi Saadat
Source: Iranica Journal of Energy and Environment (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Light-Off Temperatures and Conversion Efficiency Analysis in Catalytic Converters: A Numerical Modeling Approach This study develops a detailed numerical model for catalytic converters, incorporating a refined approach to reaction kinetics and mass transfer effects to improved prediction accuracy. Unlike previous models with simplified reaction mechanisms, this study integrates a multi-species reaction framework that better represents real-world catalytic behavior. The model is validated against experimental data, showing differences of 8.72%, 5.00%, and 12.6% for methane, CO, and NO conversion efficiencies, respectively, which are lower than those in other studies. The findings reveal that increasing volumetric flow rate reduces conversion efficiency and raises light-off temperature. For instance, when flow increases from 0.05 to 1 m³.s⁻¹ at 500 K, CO, methane, and NO efficiencies drop significantly, while their light-off temperatures rise by over 80 K. Conversely, increasing the converter length enhances efficiency and lowers light-off temperature, with over 40% improvement for CO and NO when length increases from 0.05 to 0.3 m at 550 K. Higher oxygen levels boost CO and methane efficiency but reduce NO efficiency. Increasing CO concentrations decreases CO and methane conversion but enhances NO reduction. These findings offer insights for optimizing catalytic converter design. The model serves as a valuable tool for automotive engineers developing efficient and eco-friendly emission control systems. Converters ; Catalysis ; Process engineering ; Materials science ; Control theory (sociology) ; Computer science ; Chemistry ; Engineering ; Thermodynamics ; Physics ; Power (physics) ; Artificial intelligence Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Hydrodesulfurization Studies
Authors: Milad Nezhadabbas | Shahram Raygan | Vahid A. Lashgari | M. Pourabdoli
Source: Sustainable Energy and Artificial Intelligence (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Hydrogen Storage Properties of PMMA Coated MgH2 - Nb2O5 Composite Powder Prepared by High Energy Ball Milling High temperature of hydrogen desorption from MgH2 (about 350 °C) and its slow kinetics are the main challenges in using this material for solid-state hydrogen storage. This research aims to study the effect of adding Nb2O5 on reducing the temperature of hydrogen desorption and using polymethylmethacrylate (PMMA) coating to prevent the oxidation of MgH2 particles and improve the kinetics of hydrogen desorption. For this purpose, three samples include a: as-received MgH2, b: MgH2 milled for 4 h and coated with PMMA, and c: milled mixture of MgH2 – 5wt. % Nb2O5 and coated with PMMA were produced. The prepared samples were analyzed using TG-DSC, XRD, EDS, and FESEM. The results showed that adding Nb2O5 and coating with PMMA reduces the hydrogen desorption temperature (about 40 °C) compared to the as-received MgH2. The amount of hydrogen desorption up to 310 °C for samples a, b, and c was measured as 2.2, 1.6, and 1.7 wt. %, respectively. The amount of hydrogen desorption after 39 minutes at 310 °C was 3.5, 1, and 1 wt. % for the mentioned samples, respectively. Studying the hydrogen desorption properties of the samples after 45 days showed the positive effect of the PMMA coating in preventing the oxidation of MgH2. Ball mill ; Materials science ; Hydrogen storage ; Composite number ; Energy storage ; Ball (mathematics) ; Hydrogen ; Composite material ; Chemical engineering ; Metallurgy ; Chemistry ; Organic chemistry ; Alloy ; Engineering Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Spacecraft and Cryogenic Technologies
Authors: Victor A. Lucas‐Rosales | Miguel Á. Vázquez | Gabriel Merino | Albert Poater | J. Óscar C. Jiménez‐Halla
Source: Organic Chemistry Frontiers (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Electrophilic insertion and ring growth in 1,2,5-azadiborolidines: theoretical evidence for boron-driven expansion DFT calculations predict endocyclic CO insertion in 1,2,5-azadiborolidines followed by dimerization and double [1,2]-migration, defining a fourth class of metal-free CO-inserting boracycles. Ring (chemistry) ; Electrophile ; Class (philosophy) ; Insertion reaction Organoboron and organosilicon chemistry ; Synthesis and characterization of novel inorganic/organometallic compounds ; Inorganic Chemistry and Materials
Authors: Juan Ignacio Ramallo | Rafael I. González | M. Cecilia Fuertes | Eduardo M. Bringa
Source: Journal of the American Ceramic Society (article, 2025-10-28)
Field: Materials Science — Materials Chemistry

Mechanical properties of nanoporous TiO <sub>2</sub> : Atomistic simulations and experiments Abstract Nanoporous anatase TiO 2 , widely used in catalysis and sensing due to its high specific area, is usually exposed to mechanical solicitations in service. Several studies have examined how nanoscale porosity affects elastic modulus and hardness; however, the deformation mechanisms, as well as the role of porosity and pore radius in mechanical properties, remain unclear. In this work, the mechanical response of nanoporous anatase is studied through nanoindentation and molecular dynamics simulations using reactive interactions. Virtual samples with varying porosities and pore radii are uniaxially loaded along two high‐symmetry directions. Results show that the elastic modulus for both experiments and simulations decreases linearly with porosity. In addition, plastic yield stress decreases with increasing porosity, consistent with nanoindentation experiments. Elastic deformation is followed by shear localization and directional amorphization as the preferred plasticity mechanism. Regarding the pore structure collapse, it was highly anisotropic due to localized directional amorphization. Moreover, the evolution of porosity during compression is well described by a sigmoidal model. This deformation without dislocation activity is consistent with previous studies on materials with covalent and partially ionic bonds. The proposed mechanism helps prevent brittle fracture and enables property tailoring for technological applications. Nanoindentation ; Nanoporous ; Porosity ; Deformation mechanism ; Elastic modulus ; Nanopore ; Brittleness ; Plasticity ; Anisotropy Nanoporous metals and alloys ; Anodic Oxide Films and Nanostructures ; Advanced ceramic materials synthesis
Authors: Yongpeng Yang | Jingli Han | Francesc Viñes | Francesc Illas
Source: Journal of Chemical Theory and Computation (article, 2025-08-19)
Field: Materials Science — Materials Chemistry

Machine Learning Potential Analysis of Structural Transition in Cu and Ag Nanoparticles: From Icosahedral to Face-Centered Cubic A highly accurate high-dimensional neural network potential (HDNNP), trained using more than 180,000 DFT-calculated structures, is used to investigate the structure or realistic Cu-Ag bimetallic particles, as this is the dominant species during the CO<sub>2</sub> reduction process. The structural transition of Cu and Ag nanoparticles of increasing size, ranging from hundreds of atoms to tens of thousands of atoms, has been studied. Global optimization shows that all Cu and Ag nanoparticles containing 100 to 1000 atoms have an icosahedral core. Upon increasing the number of atoms to 6000 and 10,000 for Cu and Ag, respectively, the nanoparticles' structural transitions from icosahedral to truncated-octahedral. For even larger nanoparticles, the (100)/(111) surface ratio in truncated-octahedral structures increases, which finally leads to a transformation into the cuboctahedral shape as observed in experiments. Icosahedral symmetry ; Cubic crystal system ; Face (sociological concept) ; Nanoparticle ; Computer science ; Transition metal ; Nanotechnology ; Materials science ; Crystallography ; Chemistry ; Sociology Machine Learning in Materials Science ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: L Wagner | Alexander Huber | Kateryna Loza | Christine Beuck | Marc Heggen | Peter Bayer | Jens Voskuhl | Matthias Epple
Source: Nano Select (article, 2025-07-27)
Field: Materials Science — Materials Chemistry

Temperature‐Resolved Fluorescence Quenching on Ultrasmall Gold Nanoparticles Conjugated with Dye‐Labeled Peptides ABSTRACT Fluorescent peptides were covalently attached to the surface of ultrasmall gold nanoparticles (2 nm), that is, FITC‐AlaCys, FITC‐Ala‐Ala‐Ala‐Cys, and Trp‐Ala‐Cys (WAC). For comparison, the fluorescent dye AlexaFluor‐647 was attached to glutathione‐coated gold nanoparticles via click chemistry. Each particle carried between 10 and 20 fluorescent ligands, except for WAC where about 60 peptides were attached to each nanoparticle. The photophysical properties of dissolved and nanoparticle‐conjugated dyes were assessed by UV‐Vis and fluorescence spectroscopy, including measurements of the absolute photoluminescence quantum yields at the same dye concentration. After conjugation to the nanoparticles, the quantum yield decreased by a factor of 10 to 20 in the FITC systems but only by a factor of 1.5 in the AlexaFluor‐647 system. The intrinsic fluorescence was almost completely lost for WAC after conjugation to the nanoparticles. The fluorescence intensity at temperatures up to 85°C showed a decrease with temperature in all cases which was stronger for dissolved dyes than for nanoparticle‐conjugated dyes. The fluorescence was fully recovered after cooling back to ambient temperature, that is, there was no permanent change of the particles caused by heating. Conjugated system ; Fluorescence ; Colloidal gold ; Quenching (fluorescence) ; Nanoparticle ; Photochemistry ; Chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Optics ; Polymer Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Shun Hayashi
Source: Digital Discovery (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Sparse identification of chemical reaction mechanisms from limited concentration profiles A sparse identification approach was employed to discover chemical reaction mechanisms from experimental concentration profiles, providing accurate and interpretable kinetic models while preventing overfitting. Identification (biology) ; Computer science ; Chemistry ; Computational biology ; Biological system ; Biology Mass Spectrometry Techniques and Applications ; Protein Structure and Dynamics ; Gene Regulatory Network Analysis
Authors: Supriti Dutta | Akhtar Alam | Pekham Chakrabortty | Pradip Pachfule
Source: ChemistryEurope (article, 2025-11-27)
Field: Materials Science — Materials Chemistry

Metal‐Free Covalent Organic Frameworks for Photocatalytic CO <sub>2</sub> Reduction Carbon dioxide (CO 2 ), a major greenhouse gas, is undoubtedly in urgent need of mitigation as its concentration in the atmosphere is rising at an alarming rate, leading to numerous environmental consequences, most notably the serious problem of climate change. Researchers are, therefore, looking for different ways to reduce carbon dioxide. In this article, the use of atmospheric CO 2 gas as a C1 feedstock is a prominent approach, as the effective conversion of CO 2 into fuels can provide a viable option to produce several industrial organic fuels. Among the various types of photocatalysts, covalent organic frameworks (COFs) have garnered significant interest because of their well‐defined structures, durable frameworks, intrinsic porosity, and promising photocatalytic performance. Consequently, extensive research has been conducted to explore the photocatalytic capabilities of COFs in the field of CO 2 reduction. Therefore, this comprehensive article highlights the latest developments and advances in metal‐free COF‐based photocatalytic CO 2 reduction. It also outlines and compares different types of linkers used as COF building blocks, which are highly efficient in the CO 2 reduction reaction. The article concludes with an overview of the current challenges and potential directions for future research in the field of COF‐based photocatalysis. Photocatalysis ; Raw material ; Greenhouse gas ; Carbon dioxide ; Carbon fibers ; Reduction (mathematics) Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Carbon dioxide utilization in catalysis
Authors: Aslıhan Aycan Tanrıverdi | Ahmet Turan TEKEŞ | Barış KARTAL | Ümit Yıldıko | İsmail Çakmak
Source: Adıyaman üniversitesi fen bilimleri dergisi (article, 2025-12-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis of a New Nitrile-Based Diamine, NMR Spectra and DFT Studies Herein, 4-(Bis(4-aminophenyl)amino)-2-chlorobenzonitrile was synthesized in detail by experimental and theoretical methods. Structural confirmation of the compound was carried out by ¹H-NMR and ¹³C-NMR spectroscopy. In order to determine the electronic and optoelectronic properties of the molecule, Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT) calculations were performed at the B3LYP, B3PW91 and CAM-B3LYP/6-31G levels. In the obtained UV-Vis spectrum, two characteristic absorption bands were observed, corresponding to the π→π* transition around 300 nm and the intramolecular charge transfer (ICT) transition specific to the donor-acceptor structure in the range of 480-500 nm. The ECD spectrum showed that these transitions gave optical responses with opposite signs, indicating a weak chiral asymmetry or charge distribution orientation in the molecule. The MEP map confirmed that the nitrile group is an electron acceptor and the amine groups are electron donors, and showed that the molecule exhibits a typical push-pull architecture. The calculated dipole moment values indicated that the molecule has high polarizability, while the polarizability (α ≈ 297–303 a.u.) and hyperpolarizability (β ≈ 1.55×10-34–1.90×10-34esu) values supported the second-order nonlinear optical (NLO) response potential. Hyperpolarizability ; Polarizability ; Nitrile ; Density functional theory ; Intramolecular force ; Molecule ; Dipole ; Absorption spectroscopy ; Acceptor Nonlinear Optical Materials Research ; Synthesis and Properties of Aromatic Compounds ; Nonlinear Optical Materials Studies
Authors: Nima Ghafari Cherati | I. Abdolhosseini Sarsari | Arsalan Hashemi | Tapio Ala-Nissilä
Source: Physical review. B./Physical review. B (article, 2025-05-19)
Field: Materials Science — Materials Chemistry

Boron isotope effects on Raman scattering in bulk BN, BP, and BAs: A density functional theory study For many materials, Raman spectra are intricately structured and provide valuable information about compositional stoichiometry and crystal quality. Here we use density-functional theory calculations, mass approximation, and the Raman intensity weighted <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:mi mathvariant="normal">Γ</a:mi></a:math>-point density of state approach to analyze Raman scattering and vibrational modes in zincblende, wurtzite, and hexagonal BX (X = N, P, and As) structures. The influence of crystal structure and boron isotope disorder on Raman line shapes is examined. Our results demonstrate that long-range Coulomb interactions significantly influence the evolution of Raman spectra in cubic and wurtzite BN compounds. With the evolution of the compositional rate from <c:math xmlns:c="http://www.w3.org/1998/Math/MathML"><c:mmultiscripts><c:mi mathvariant="normal">B</c:mi><c:mprescripts/><c:none/><c:mn>11</c:mn></c:mmultiscripts></c:math> to <e:math xmlns:e="http://www.w3.org/1998/Math/MathML"><e:mmultiscripts><e:mi mathvariant="normal">B</e:mi><e:mprescripts/><e:none/><e:mn>10</e:mn></e:mmultiscripts></e:math>, a shift toward higher frequencies, as well as the maximum broadening and asymmetry of the Raman peaks, is expected around the 1:1 ratio. The calculated results are in excellent agreement with the available experimental data. This study serves as a guide for understanding how crystal symmetry and isotope disorder affect phonons in BX compounds, which are relevant to quantum single-photon emitters, heat management, and crystal quality assessments. Density functional theory ; Boron ; Raman scattering ; Raman spectroscopy ; Materials science ; Isotope ; Chemistry ; Analytical Chemistry (journal) ; Computational chemistry ; Physics ; Nuclear physics ; Environmental chemistry ; Quantum mechanics ; Organic chemistry Boron and Carbon Nanomaterials Research ; MXene and MAX Phase Materials ; 2D Materials and Applications
Authors: Maren Podewitz
Source: ChemRxiv (preprint, 2025-06-19)
Field: Materials Science — Materials Chemistry

Generating reliable and reproducible data for reusable quantum chemical reaction free-energy profiles Computational explorations of reaction mechanism which support and guide experimental efforts has become a key tool in the organic and inorganic chemistry community. This Perspective addresses key challenges and best practices for generating reliable, reproducible, and reusable data for quantum chemical calculations of reaction free-energy profiles. By examining critical factors such as the choice of computational and chemical model, and addressing common sources of errors due to shortcomings of the employed (standard) methodology, it provides guidance for increasing the reliability of reported computational results. Best practices for data reporting and data accessibility are discussed, and emphasis is placed on supporting researchers who use computational methods to interpret experimental results and guide synthetic efforts. The Perspective highlights practical recommendations and technical solutions to improve data reuse and to foster advancements in organic and inorganic molecular chemistry. Reuse ; Computer science ; Reliability (semiconductor) ; Key (lock) ; Perspective (graphical) ; Quantum chemical ; Best practice ; Data science ; Energy (signal processing) ; Management science ; Biochemical engineering ; Nanotechnology ; Systems engineering ; Chemistry ; Materials science ; Artificial intelligence ; Engineering Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Advanced Chemical Physics Studies
Authors: Jie Wu | Yinxing Zhang | Wentao Xu
Source: Chinese Science Bulletin (Chinese Version) (article, 2025-10-01)
Field: Materials Science — Polymers and Plastics

Research progress of intelligent electronic devices and systems based on graphdiyne 石墨炔（graphdiyne,GDY）作为一种新型的二维全碳纳米结构材料，具有可调的带隙、丰富的碳化学键、高度有序的孔隙和高柔韧性以及优良的化学稳定性，通过sp/sp2杂化结构使其在智能电子器件的创新设计及其智能系统的发展中受到了广泛的关注。本文系统地阐述了石墨炔的多种特性以及其在智能电子器件和智能系统应用发展的重要作用。首先，从石墨炔特殊的杂化类型、可调孔隙结构、特殊吸附模式和可调谐带隙四个方面，系统地总结了石墨炔的结构特性。其次，阐述了石墨炔的光学与光谱特性、力学特性和生物相容性。最后，综述了基于石墨炔的神经形态器件在模拟人工突触方面的应用以及应变式、压电式、电化学等生物传感器件的前沿进展。 Electronics ; Key (lock) ; Electronic systems ; Electronic equipment Synthesis and properties of polymers ; Conducting polymers and applications