jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dr. Santosh Kumar | Vivek Bhatt
Source: International Journal of Research and Innovation in Applied Science (article, 2026-01-01)
Field: Chemistry — Spectroscopy

Investigation of Infrared Spectroscopy and Raman Spectroscopy for Functional Group Identification and Structural Confirmation of Trisubstituted Benzaldehyde Background Vibrational spectroscopy gives organic molecules unique identifying marks on their structures (Schrader, 1995). The infrared bands become apparent by measuring the changes to the dipole moment of a molecule as it vibrates (Atkins &amp; de Paula, 2002); whereas, Raman bands become apparent by measuring the changes in polarizability of a molecule as it vibrates (Albrecht, 1961). Objective The IR and Raman spectra are employed to describe the 2-hydroxy-3,4- dimethoxy-benzaldehyde, identifying functional groups and ensuring that the structure is correct (Silverstein et al., 2016). Methods IR-band assignments are based on established group-frequency correlations as well as region references (Banwell, 1966), while Raman-mode assignments are based on aromatic skeletal markers and substituent markers. (Schrader, 1995). All the band-mode assignments were verified using bond-strength and force-constant relationships (Badger, 1934). Results Raman and IR spectroscopy confirm an O-H group (phenolic), C=O carbonyl (aldehyde), and C-O bond (methoxy) presence in this sample (Silverstein et al., 2016). Strong C=C and ring breathing vibrational features were observed with Raman spectrometry (Schrader, 1995). Bands observed by IR and Raman spectroscopy correlated with one another (Banwell &amp; McCash, 1994). Comparison with Literature The location of bands corresponds well with the range of frequencies for aromatic aldehydes and substituted phenyls reported (Silverstein et al., 2016), indicating that minor shifts in band positions may be attributable to Hydrogen Bonding/Substitution (Badger, 1934). A recent publication indicates that much improved analysis of spectral information can now be completed through an application of current Spectroscopic methods (Darmawan et al, 2025; Wang et al., 2025). CONCLUSION The combination of IR and Raman Spectroscopy represents a definitive means for characterizing the tested compound (Schrader 1995), and the data presented here will allow for further computer-generated modelling and comparative analysis of Vibrational Spectroscopy (Henschel et al., 2020). Raman spectroscopy ; Molecule ; Infrared ; Infrared spectroscopy ; Polarizability ; Spectroscopy ; Substituent Molecular spectroscopy and chirality ; Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Xinye Yun | Han Wang | Xinyu Hu | Jiamiao Tuo | shuyao cao | Qinfu Zhao | Weiguo Wang | Lei Chen
Source: Research Square (preprint, 2026-01-29)
Field: Materials Science — Materials Chemistry

Investigation of electrical properties for Ca-modified BaBiNb5O15 compound Ionic conductivity ; Activation energy ; Electrical resistivity and conductivity ; Dielectric spectroscopy ; Dielectric ; Oxygen ; Conductivity ; Analytical Chemistry (journal) ; Ion Advancements in Solid Oxide Fuel Cells ; Molten salt chemistry and electrochemical processes ; Metallurgical and Alloy Processes
Authors: Zhaoying Jia | Bingtao Tang | Wentao Wang | Shufen Zhang | Yuang Zhang
Source: Nano Research (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ternary synergistic structure of Co-TiN@CNTs enables efficient electromagnetic wave absorption through coupling of multi-loss mechanisms The integration of reflection networks into microwave-absorbing (MA) fillers remains a major challenge. While carbon nanotubes (CNTs) possess high conductivity and a unique structure ideal for this purpose, their poor dispersion and difficult alignment limit progress. This work employs a one-step synergistic strategy to enable the concurrent crystallization of titanium nitride (TiN), catalytic activation of cobalt ions (Co<sup>2+</sup>), and growth of micrometer-long CNTs, through precise tailoring of the reaction ratio. The generated micron-scale bushy CNTs are used to form a reflective network and produce high dielectric loss. The material exhibits exceptional MA performance, with a minimum reflection loss (RL<sub>min</sub>) of -58.17 dB at 5.50 GHz and an ultra-wide effective absorption bandwidth (EAB) of 5.31 GHz under mass doping of 5%. This work provides new ideas for the construction of multi-reflection networks. Ternary operation ; Reflection loss ; Absorption (acoustics) ; Crystallization ; Dielectric ; Doping ; Conductivity ; Reflection (computer programming) ; Carbon nanotube Electromagnetic wave absorption materials ; Magnetic Properties and Synthesis of Ferrites ; Microwave-Assisted Synthesis and Applications
Authors: Fayza Yulia | Wildan Fathurrahman | Wisnu Indrawan
Source: E3S Web of Conferences (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Development of volumetric adsorption system for multicomponent gas capture: Utilizing bio-metal organic framework for CO <sub>2</sub> adsorption A novel three-chamber volumetric multicomponent gas system is developed to monitor CO₂ adsorption for carbon capture systems. Using ultrasonic-synthesized Bio-MOF Co-Glu adsorbent, a water bath and coil heaters has been maintained isothermal conditions for CO₂ adsorption in an 85:15 CO₂/N2 at 27°C and pressures of 12 bars. Both measuring cells (Main Chamber-1 and Main Chamber-2) showed a maximum CO₂ adsorption capacity of 0.12 g/g. X-ray diffraction, Fourier-transform infrared spectroscopy, and Brunauer-Emmett-Teller confirmed, biological metal organic framework doped Cobalt Glu gas capture capabilities with its crystalline structure, functional groups, and wide surface area. Advanced volumetric methods for multicomponent gas adsorption estimate partial pressures and individual gas uptakes in mixtures based on a volumetric framework, with non-ideal gas behaviour, The results show that the biological metal organic framework doped Cobalt Glu adsorbent coupled with volumetric equipment may advance multicomponent gas adsorption research. Adsorption ; Metal-organic framework ; Isothermal process ; Cobalt ; Carbon fibers ; Metal ; Carbon dioxide Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Adsorption and Cooling Systems
Authors: Tutuk Djoko Kusworo | Andri Cahyo Kumoro | Adalia Veda | Rafi Mafazan | Meitri Bella Puspa | Dita Aulia Azizah | Dani Puji Utomo
Source: BULLETIN OF CHEMICAL REACTION ENGINEERING AND CATALYSIS (article, 2026-02-11)
Field: Materials Science — Materials Chemistry

Enhanced Photocatalytic Performance and Kinetic Improvement of Reusable W-based POM Composite for Produced Water Treatment Produced water treatment remains a major challenge due to its complex contaminant composition and the limited efficiency and reusability of conventional photocatalysts. Polyoxometalate (POM)-based materials offer high redox activity and structural tunability. This study presents a novel tungsten-based polyoxometalate (W-based POM) composite with enhanced photocatalytic performance and kinetic superiority for produced water treatment. The objective of this work was to synthesize a reusable W-based POM composite and systematically evaluate its photocatalytic activity, adsorption behavior, kinetics, and stability. The composite was synthesized via a solvothermal method using Na₂WO₄·2H₂O and DMF. Photocatalytic experiments were performed by varying catalyst dosage (0.1–0.5 g), irradiation time (30-180 min), and reusability cycles. The W-based POM composite exhibited a rhombic polyhedral morphology with a well-organized three-dimensional POM framework, reduced crystallite size (14.8 nm), and compressive lattice strain, contributing to improved charge mobility. Optical analysis revealed a red-shift in the absorption edge, reducing the band gap from 2.80 eV to 2.25 eV and enhancing visible-light utilization. Photocatalytic experiments demonstrated high treatment efficiency, achieving 90% NH₃–N and 84% total dissolved solids (TDS) removal under UV irradiation within 180 minutes at an optimal dosage of 0.3 g. Adsorption behavior followed the Dubinin–Radushkevich and Temkin isotherm models, indicating an ion-exchange-dominated mechanism, while kinetic analysis revealed a multi-step process governed by intraparticle diffusion. The composite maintained stable performance over three consecutive cycles without significant activity loss. Overall, the results highlight the strong potential of W-based POM composites as efficient, reusable, and scalable photocatalysts for advanced produced water treatment. Copyright © 2026 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0). Photocatalysis ; Composite number ; Adsorption ; Water treatment ; Polyoxometalate ; Reusability ; Catalysis ; Central composite design Polyoxometalates: Synthesis and Applications ; Advanced Photocatalysis Techniques ; TiO2 Photocatalysis and Solar Cells
Authors: Liwei Si | Jing. Gao | Zhijun Ma | Fuli Liu | Maoyuan Qian
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Preparation and microwave absorption mechanism of cobalt ferrite/coal slime-based carbon composites Transforming low-ash coal slime into electromagnetic wave-absorbing materials can not only meet the growing demand for electromagnetic protection but also holds significant importance for promoting the transformation and upgrading of the coal industry. In this study, a series of cobalt ferrite/coal slime-based carbon composite absorbing materials were successfully prepared by loading cobalt ferrite nanoparticles onto a coal slime-based carbon substrate <i>via</i> a co-precipitation method. The results demonstrate that the composite exhibits optimal wave-absorption performance when the cobalt ferrite loading amount is 12.52 wt%. At a matching thickness of 3.5 mm, the minimum reflection loss reaches -32.08 dB at 12.73 GHz, with an effective absorption bandwidth as high as 8.84 GHz (covering 9.16-18.00 GHz). The microwave absorption mechanism of the composite is primarily attributed to magnetic loss induced by cobalt ferrite, including natural resonance and eddy current loss, as well as dielectric loss caused by coal slime-based carbon, involving interfacial polarization and dipole polarization. The effective combination of coal slime-based carbon and cobalt ferrite significantly optimizes the impedance matching characteristics of the composite. This research provides theoretical guidance for the high-value utilization of low-ash coal slime in the field of electromagnetic wave absorption. Cobalt ; Microwave ; Coal ; Carbon fibers ; Mechanism (biology) Electromagnetic wave absorption materials ; Microwave-Assisted Synthesis and Applications ; Magnetic Properties and Synthesis of Ferrites
Authors: Vladimir Chizhevskiy | Gordana Marković | Salah-eddine Benrazzouq | Uroš Cvelbar | Alexandre Nominé | Janez Zavašnik
Source: Scientific Data (article, 2026-03-05)
Field: Materials Science — Materials Chemistry

High Entropy Alloys Database generated with Large Language Model High entropy alloys (HEAs) represent a promising area in materials science, but systematic analysis of the extensive literature remains a challenge. In this study, we used Natural Language Processing (NLP) techniques to analyze 4,625 scientific articles from a restricted corpus representing publisher-accessible literature, successfully identifying and characterizing 12,427 of different high entropy alloys. Through prompt engineering and experiments with Large Language Models (LLMs), including mamba-transformer hybrid architectures, we developed a structured database that captures important parameters such as alloy compositions, phase numbers and crystallographic structures. In our analysis, we distinguish between theoretical and experimental studies, considering specific methodological details for each category. For theoretical work, we have systematically documented modeling approaches and key computational parameters, while experimental studies are cataloged with their synthesis methods and critical processing conditions. This database represents a large-scale, automated extraction of HEA research data. The accuracy of the data ranges from 78.7% for HEA phase identification to 94.3% for HEA composition. Entropy (arrow of time) ; Principle of maximum entropy ; Data modeling ; Language model ; Database model Machine Learning in Materials Science ; High Entropy Alloys Studies ; Stochastic Gradient Optimization Techniques
Authors: Enas Al-Ani | Khalid Doudin | Andrew J. McBain | Zeeshan Ahmad | Sally Freeman
Source: Polymers (article, 2026-02-01)
Field: Chemistry — Organic Chemistry

Alkyl Chain Length Governs Structure, Conformation and Antimicrobial Activity in Poly(alkylene biguanide) Poly(hexamethylene biguanide) (PHMB) is a polycationic antimicrobial polymer exhibiting broad-spectrum activity against bacteria, fungi, and viruses, and is widely used in medical settings for infection prevention and control. However, the relationship between chemical structure and antimicrobial activity remains unclear. In this study, we synthesised and characterised a series of polymeric biguanides with systematically varied alkyl chain lengths to examine the effects of structural variation on physicochemical properties and antimicrobial activity. H NMR spectroscopy and FTIR confirmed successful polymerisation. Solubility measurements revealed a progressive decrease in aqueous solubility with increasing alkyl chain length, consistent with increased hydrophobicity. Dynamic light scattering indicated reversible folding and unfolding of polymer chains in aqueous solution, with stabilisation at higher concentrations. Diffusion-ordered spectroscopy was used to calculate hydrodynamic diameters and polydispersity indices. Antimicrobial assays against <i>Staphylococcus aureus</i> and <i>Pseudomonas aeruginosa</i> showed that polymers containing heptamethylene and octamethylene chains exhibited the highest antibacterial activity, whereas tetramethylene- and pentamethylene-containing polymers showed greater fungicidal activity against <i>Candida albicans</i>. Highly hydrophobic polymers showed increased aggregation, resulting in reduced antimicrobial efficacy. Overall, these results indicate that both charge density and alkyl chain length are key determinants of antimicrobial activity. This polymeric biguanide series provides a platform for further investigation of structure-activity relationships and mechanisms of action against pathogenic microorganisms and their biofilms. Alkyl ; Antimicrobial ; Polymer ; Dispersity ; Solubility ; Dynamic light scattering ; Aqueous solution ; Side chain Antimicrobial agents and applications ; Advanced Polymer Synthesis and Characterization ; Hydrogels: synthesis, properties, applications
Authors: Mayur Singh | Lokanath Patra | Chengyang Zhang | G. J. MacDougall | Suman Datta | David G. Cahill | Satish Kumar
Source: ACS Applied Electronic Materials (article, 2026-03-11)
Field: Materials Science — Materials Chemistry

Revealing Phonon Bridge Effect for Amorphous vs Crystalline Metal–Silicide Layers at Si/Ti Interfaces by a Machine Learning Potential Metal–semiconductor interfaces play a central role in micro- and nanoelectronic devices, as heat dissipation or temperature drop across these interfaces can significantly affect device performance. Prediction of accurate thermal boundary resistance (TBR) across these interfaces, considering realistic structures and their correlation with underlying thermal transport, remains challenging. In this work, we develop a unified Neuroevolution Potential (NEP) for the Si–Ti system that accurately reproduces energies, forces, and phonon properties of bulk Si, Ti, and TiSi2 and extends naturally to interfacial environments to analyze interfacial transport. An important development over current machine-learned interatomic potentials is the capability to model complex structures at metal–semiconductor interfaces, as the NEP enables large-scale nonequilibrium molecular dynamics simulations of epitaxial Si/Ti interfaces to elucidate the effect of amorphous or crystalline silicide interfacial layers. Simulated TBRs show excellent agreement with our time-domain thermoreflectance (TDTR) measurements, validating the robustness of our predictions. Spectral analyses reveal that the amorphous TiSi2 interfacial layer helps in efficient interfacial transport when the thickness is less than 1.5 nm compared to the crystalline TiSi2 layer, due to the high spectral conductance in the 3–6 THz frequency range and also due to the opening of channels for anharmonic transport, but this trend reverses when the interfacial layer thickness increases beyond 1.5 nm. Comparison of TBRs at the Si/TiSi2 interface for different crystalline phases of TiSi2 establishes that the C54 phase has reduced TBR compared to the C49 phase, which is correlated with the difference in their phonon density of states (PDOS) overlap with Si. These results provide atomistic insight into the role of crystalline versus amorphous silicides in interfacial heat transport and demonstrate a transferable machine-learned potential for studying heat dissipation in advanced semiconductor devices. Amorphous solid ; Phonon ; Molecular dynamics ; Interatomic potential ; Thermal ; Dissipation ; Work (physics) ; Phase (matter) Thermal properties of materials ; Semiconductor materials and interfaces ; Advanced Thermoelectric Materials and Devices
Authors: Ángel Tenezaca | Ximena Jaramillo-Fierro
Source: International Journal of Molecular Sciences (article, 2026-03-14)
Field: Materials Science — Materials Chemistry

Oxygen-Vacancy-Induced Electronic Structure Modulation in ZnTiO3 Perovskite: A Combined DFT and SCAPS-1D Study Toward Photovoltaic Applications Zinc titanate (ZnTiO<sub>3</sub>) is a chemically stable and non-toxic oxide perovskite whose photovoltaic potential remains largely unexplored due to its wide indirect bandgap. This study evaluates whether oxygen-vacancy (F-center) engineering can tailor its electronic structure and improve its suitability as a photovoltaic absorber. Density Functional Theory (DFT) calculations using VASP (PAW - GGA/PBE + U) were performed to evaluate structural stability, electronic properties, and electron affinity, while optical absorption was modeled through a combined Tauc-Gaussian approach. Device performance was assessed via SCAPS-1D simulations in an FTO/ZnO/ZnTiO<sub>3</sub>/Spiro-OMeTAD architecture. Oxygen vacancies induce bandgap narrowing from ~2.96 eV to ~1.47 eV and generate Ti-3d-dominated donor-like and deep intragap states. The calculated electron affinity is ~3.77 eV. Simulated single-layer devices reach Voc ≈ 1.11 V, Jsc ≈ 8.27 mA·cm<sup>-2</sup>, FF ≈ 83%, and a maximum efficiency of ~7.65%, primarily limited by moderate absorption strength and defect-assisted recombination. Multilayer configurations indicate that geometric optimization can significantly enhance projected efficiency, approaching 19.25% under idealized conditions. Although vacancy engineering extends visible-light absorption, the intrinsic indirect band-gap character constrains the ultimate photovoltaic performance of ZnTiO<sub>3</sub>. Photovoltaic system ; Density functional theory ; Band gap ; Electronic structure ; Perovskite (structure) ; Absorption (acoustics) ; Electronic band structure ; Electron ZnO doping and properties ; TiO2 Photocatalysis and Solar Cells ; Electronic and Structural Properties of Oxides
Authors: Yuna Oikawa | Guillaume Deffrennes | Rintaro Shimayoshi | Taichi Abe | Ryo Tamura | Koji Tsuda
Source: npj Computational Materials (article, 2026-01-22)
Field: Materials Science — Materials Chemistry

aLLoyM: a large language model for alloy phase diagram prediction Large language models (LLMs) are general-purpose tools with wide-ranging applications, including in materials science. In this work, we introduce aLLoyM, a fine-tuned LLM specifically trained on alloy compositions, temperatures, and their corresponding phase information. To develop aLLoyM, we curated question-and-answer (Q&A) pairs for binary and ternary phase diagrams using the open-source Computational Phase Diagram Database (CPDDB) and assessments based on CALPHAD (CALculation of PHAse Diagrams). We fine-tuned Mistral, an open-source pre-trained LLM, for two distinct Q&A formats: multiple-choice and short-answer. Benchmark evaluations demonstrate that fine-tuning substantially enhances performance on multiple-choice phase diagram questions. Moreover, the short-answer model of aLLoyM can generate novel phase diagrams from its components alone, suggesting that it may aid the discovery of new materials systems. To promote further research and adoption, we have publicly released the short-answer fine-tuned version of aLLoyM, along with the complete benchmarking Q&A dataset, on Hugging Face. Phase diagram ; CALPHAD ; Benchmark (surveying) ; Phase (matter) ; Benchmarking ; Diagram ; Binary number Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications ; Catalysis and Oxidation Reactions
Authors: Jiazheng Li | Zhi Li | Jun Huang | Jingjing Su | Peng Xu | Siwen Wang | Ping Zhang | Yuchuan Tian | Tao Pan | Junyang Liu | Junyu Li | Gang Ye | Ryan C. Chiechi | Yanxi Zhang | Wenjing HONG
Source: Advanced Science (article, 2026-01-21)
Field: Materials Science — Polymers and Plastics

High‐Performance Ambipolar Organic Electrochemical Transistors Based on Diketopyrrolopyrrole‐Dialkoxybithiazole Conjugated Polymers for Single‐component Inverters Single-component complementary inverters based on ambipolar organic mixed ionic-electronic conductors (OMIECs) offer promise for simplifying logic circuit design and fabrication. However, the mismatched ambipolar transport properties in OMIECs have hindered the realization of such devices. To address this challenge, we designed two ambipolar OMIECs with high-spin state: PDPPXO-2TzC4 (where X = 3, 5). These donor-acceptor (D-A) conjugated polymers were synthesized through the copolymerization of diketopyrrolopyrrole (DPP) and dialkoxybithiazole (2Tz) units, incorporating modified ethylene glycol side chains. Both materials demonstrated outstanding and relatively balanced ambipolar OECT performance, achieving an on-off ratio exceeding 10<sup>5</sup> for both p/n-type operations. PDPP3O-2TzC4 achieved normalized maximum transconductances of 0.48 S cm<sup>-1</sup> (p-type) and 0.34 S cm<sup>-1</sup> (n-type), while PDPP5O-2TzC4 reached 0.42 S cm<sup>-1</sup> (p-type) and 0.29 S cm<sup>-1</sup> (n-type). They also exhibited rapid and well-matched p-type and n-type transient responses, with time constants (τ<sub>on/off</sub>) of less than 5 ms. Furthermore, leveraging the relatively balanced ambipolarity of PDPPXO-2TzC4, we fabricated functional single-component complementary inverters and obtained ternary logic characteristics under specific V<sub>DD</sub>. A biocompatibility assessment using human gingival fibroblasts (HGF) confirmed that PDPPXO-2TzC4 is suitable for biological applications, laying a foundation for future OECT devices based on these materials in logic circuits and biomedical fields. Ambipolar diffusion ; Conjugated system ; Ethylene glycol ; Polymer ; Transistor ; Ternary operation ; Biocompatibility ; Electronic circuit Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Covalent Organic Framework Applications