jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Aaron D. Smith | Ecaterina Bordos | Michael Devlin | Colin Hastie | Mark J. Perkins | Vaughan S. Langford | Alastair J. Florence | John Robertson
Source: International Journal of Pharmaceutics (article, 2026-01-25)
Field: Materials Science — Polymers and Plastics

Process optimization in pharmaceutical hot-melt extrusion: real-time volatile detection via SIFT-MS combined with multivariate analysis Establishing robust processing windows for pharmaceutical polymers during hot-melt extrusion (HME) remains challenging, as conventional thermal analyses reveal little about early chemical change. Here, selected-ion-flow-tube-mass-spectrometry (SIFT-MS) combined with principal component analysis (PCA) was used to characterise real-time volatile evolution under both thermogravimetric (TGA) and extrusion conditions. Centroid-distance mapping and PCA loadings revealed distinct transitions, providing a data-driven means of defining the onset of significant chemical change. Across four representative polymers (Soluplus®, Affinisol™15LV, Kollidon® VA64, and Plasdone™ S630 Ultra), each exhibited changes in volatile composition that marked the onset of temperature-driven chemical evolution. Soluplus® and Plasdone™ S630 Ultra remained stable up to ≈190 °C with optimum extrusion ranges of 150-170 °C. Kollidon® VA64 showed earlier volatile emergence near 180 °C, defining a 160-180 °C window, while Affinisol™15LV, the most viscous system, degraded above 190-200 °C, narrowing its range to 170-185 °C. A brief rheological assessment supported these chemically defined limits, confirming that changes in volatile composition coincide with softening behaviour. Overall, SIFT-MS detected subtle, low-level volatile changes that emerge well before conventional thermal indicators, enabling rapid, non-destructive definition of polymer-specific extrusion windows and enhancing process understanding in amorphous solid dispersion manufacture. Through this analysis we were able to provide a narrower processing range than those defined by their respective manufacturers. Extrusion ; Thermogravimetric analysis ; Principal component analysis ; Rheology ; Polymer ; Chemical composition ; Softening ; Dispersion (optics) Polymer crystallization and properties ; Mass Spectrometry Techniques and Applications ; Rheology and Fluid Dynamics Studies
Authors: Karishma Murali | Dhatchayani Murugan | Ravi Pathak | Ankit Chauhan | Sandeep Munjal | Sruthi P. Usha | Anand M. Shrivastav
Source: ACS Applied Optical Materials (article, 2026-03-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Forensic Detection: A Comprehensive Review of SERS Mechanisms and Applications Forensic investigations increasingly demand analytical techniques that are rapid, highly sensitive, and nondestructive, while remaining reliable for complex, trace-level, and degraded evidence. Surface-enhanced Raman spectroscopy (SERS) has emerged as a powerful analytical platform that addresses these requirements by providing molecular fingerprinting with ultrahigh sensitivity and enabling single-molecule detection. This review critically examines recent progress in forensic SERS and highlights its expanding role across diverse forensic applications. Few examples are questioned in document analysis and ink discrimination, fingerprint imaging and chemical mapping, biological trace evidence, gunshot residue and explosive detection, and illicit drug identification in various complex matrices. Nanoengineered plasmonic architectures as advanced SERS substrates, ranging from silver and gold nanocubes, nanorods, nanopastes, and sol–gel capillaries to adhesive nanofilms and flexible “place-and-play” platforms, have shown signal enhancement and operational simplicity. This review also discusses current limitations and validation requirements and outlines technological pathways forward, including hybrid analytical systems, microfluidic and lab-on-a-chip SERS devices, AI-assisted spectral libraries, and sustainable, low-cost substrate designs. With these developments, SERS is increasingly deployable and transformative, positioning it as an analytical platform for routine implementation in next-generation forensic science. Fingerprint (computing) ; Explosive material ; Microfluidics ; Identification (biology) ; Biological warfare ; Profiling (computer programming) Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Forensic Fingerprint Detection Methods
Authors: Sunday Uzochukwu John | chigozie Francolins uzoh | CC Ezechukwu | Ikenna Chukwudi Nwokedi | Chukwunonso Nnanyelum Onyenanu | John Jones Ajali
Source: Industrial Crops and Products (article, 2026-01-01)
Field: Chemistry — Analytical Chemistry

Exploring the potential of non-food biobased oils as waxy crude oil flow improvers: Recent developments, challenges and future prospects The transportation of waxy crude oil poses significant flow assurance challenges due to the formation of wax crystals, which can lead to pipeline blockages, increased viscosity, and reduced efficiency. Conventional flow improvers, while effective, often have limitations including environmental concerns, high costs, and reduced efficacy under extreme conditions. In response, non-food biobased oils have emerged as a promising, sustainable alternative. This study comprehensively examines the emerging use of non-food biobased oils as flow improvers for waxy crude oil, offering a sustainable alternative to conventional chemical additives. Unlike previous works, this study specifically focuses on non-food sources to minimize competition with the food supply chain. It explores the potential of plant examining their mechanisms of action in mitigating wax deposition, including pour point depression, viscosity reduction, and wax crystal modification. Performance evaluation through laboratory, pilot, and field trials is discussed. While promising in terms of sustainability and environmental friendliness, challenges such as high production costs, scalability issues, and regulatory hurdles are addressed. The work highlights the potential of emerging technologies, including genetic engineering, nanotechnology, and artificial intelligence, to enhance the performance and economic viability of biobased oil flow improvers. Furthermore, it emphasizes the importance of hybrid systems combining biobased oils with conventional additives to optimize performance and reduce environmental impact. This research provides valuable insights into the current state of biobased oil flow improvers, their potential benefits, and the crucial steps needed for their successful industrial application. Sustainability ; Crude oil ; Flow assurance ; Wax ; Chemical industry ; Emerging technologies ; Enhanced oil recovery ; Flow properties Petroleum Processing and Analysis ; Lubricants and Their Additives ; Biodiesel Production and Applications
Authors: Qian Liu | X.L. Huang | Teli Lin | Zihao Cheng | Junmei Du | Jiao Chen | Haiyan Lu | Lei Shen | Yuanzheng Chen
Source: Applied Physics Reviews (article, 2026-03-01)
Field: Materials Science — Materials Chemistry

Navigating the landscape of 2D ferroic materials: Mechanisms, manipulation, and an AI-empowered exploration future As Moore's law approaches its physical limits, the development of alternative high-speed, low-energy information technologies based on post-silicon advanced materials has become increasingly imperative. Two-dimensional (2D) ferroic materials, especially involving ferromagnetic, ferroelectric, and their coupling systems, have recently emerged as a frontier research focus in condensed matter physics and materials science. These materials offer unique physical properties and demonstrate tremendous potential for applications in next-generation high-density, low-power information devices. This work provides an overview from ferroic mechanisms to ferroic manipulating strategies and their various applications, demonstrating recently important progress. We emphasized the challenges faced in the scarcity of these intrinsic 2D ferroics, especially for ferromagnetic–ferroelectric materials, point out the potential ways to expand the 2D ferroics source, and offer an artificial intelligence-empowered paradigm roadmap for accelerating their exploration. Frontier ; Scarcity ; Work (physics) ; Focus (optics) ; Point (geometry) ; Emerging technologies 2D Materials and Applications ; Multiferroics and related materials ; Advanced Sensor and Energy Harvesting Materials
Authors: Leqi Qiu | Yufei Yang | Zhuocheng Gan | Bo Wei | Chunyou Mao | Wenzhao Wang | XiangBin Zeng
Source: SSRN Electronic Journal (preprint, 2026-01-01)
Field: Materials Science — Materials Chemistry

Substitutional Hf-Doped p-Type MoS2 via Pulsed-Laser Synthesis: Bayesian Optimization-Assisted Process Control and Device Performance Doping ; X-ray photoelectron spectroscopy ; Fabrication ; Bayesian optimization ; Acceptor ; Density functional theory ; Transistor ; Process optimization ; Transition metal 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices ; Advanced Photocatalysis Techniques
Authors: Hugo  Nasser Machado | V. F. Freitas | G. S. Dias | Ivair  Aparecido dos Santos | Ruyan Guo | A. S. Bhalla | Luiz  Fernando Cotica
Source: SSRN Electronic Journal (preprint, 2026-01-01)
Field: Materials Science — Materials Chemistry

Data-Driven Insights into Structure-Property Relationships of Ferroelectric Perovskites Tetragonal crystal system ; Ferroelectricity ; Polarization (electrochemistry) ; Support vector machine ; Perovskite (structure) ; Scalability ; Boosting (machine learning) ; Lattice (music) Machine Learning in Materials Science ; Multiferroics and related materials ; X-ray Diffraction in Crystallography
Authors: Stella M. Trickett | Tania L. López-Silva
Source: Biochemistry (article, 2026-03-17)
Field: Materials Science — Biomaterials

Design Strategies for Advanced Biomaterials Functionalized with Bioactive Peptides A vast library of bioactive peptides provides a versatile toolkit for engineering biological functionality into materials. This peptide repertoire encompasses a broad range of bioactivities, including cell adhesion, protease lability, signaling activation, and immunomodulation. As a result, these peptides have been widely used in biomaterial design to instruct cell behavior and control biological outcomes. Given the complexity and highly dynamic nature of native cellular microenvironments, emerging approaches focus on developing multifunctional and stimuli-responsive biomaterials that better recapitulate these biological systems. Designing such materials requires integrating biochemical mechanisms that drive specific cellular responses while optimizing material properties to enhance desired functionality. In this review, we describe emerging design strategies and key considerations for peptide-functionalized materials, with an emphasis on the molecular interactions and biochemical mechanisms that inform their design. We discuss how synergistic cues, peptide structural conformation, and modes of motif presentation are used to regulate cell-material interactions and downstream signaling. We also highlight molecular- and material-based strategies to impart endogenous and exogenous stimulus-responsive behavior, as well as the influence of intrinsic material properties on peptide bioactivity. Advances in computational and data-driven approaches for the discovery and optimization of de novo bioactive peptides and biomaterials, coupled with new insights into biological mechanisms and protein structures, are accelerating the design of materials that more closely recapitulate natural environments for diverse biomedical applications. Peptide ; Biocompatible material ; Biomaterial ; Scaffold Supramolecular Self-Assembly in Materials ; Silk-based biomaterials and applications ; Antimicrobial Peptides and Activities
Authors: Shan Li | Lianyang Gao | Pengfei Hao | Shun Xu | Jiahao Yao | Qunbo Fan | Lin Yang
Source: Progress in Natural Science Materials International (article, 2026-03-01)
Field: Materials Science — Materials Chemistry

A novel data-driven strategy for rapid design of synergistic heat treatment in titanium bimetal Bimetal ; Characterization (materials science) ; Ultimate tensile strength ; Titanium ; Titanium alloy ; Microstructure ; Alloy ; Material selection ; Sorting Machine Learning in Materials Science ; Intermetallics and Advanced Alloy Properties ; Titanium Alloys Microstructure and Properties
Authors: Bahrem Serhat Danis | Amin Tabatabaei Mohseni | Smagul Karazhanov | Esra Özkan Zayim
Source: Open MIND (preprint, 2026-02-18)
Field: Materials Science — Materials Chemistry

Inverse Engineering of Optical Constants in Photochromic Micron-Scale Hybrid Films Photochromic materials enable dynamic optical modulation through reversible transitions between distinct absorption states, with broad potential for smart windows, adaptive optics, and reconfigurable photonic devices. Micron-scale photochromic hybrid films present a particularly attractive platform for these applications, combining straightforward preparation with substantial optical modulation and scalability for high-volume fabrication. However, rational design of such films remains fundamentally constrained by the absence of well-defined optical constants. Unlike homogeneous thin films, micron-scale hybrid photochromic materials comprise active particles dispersed non-uniformly within polymer matrices. Conventional first-principles electromagnetic simulations face substantial computational costs and discrepancies between simulated and experimental particle distributions. Here, we introduce a data-driven framework that extracts effective optical constants directly from minimal experimental transmittance measurements. Our dual-state effective model approximates the complex inhomogeneous photochromic layer as a compressed homogeneous medium characterized by pseudo-refractive indices and pseudo-extinction coefficients for both pristine and UV-irradiated states. Through systematic optimization against experimental data from tungsten oxide-polyvinylpyrrolidone hybrid films, we determine wavelength-dependent pseudo-optical constants and compression ratios that enable accurate prediction of optical modulation within the tested thickness range. Our methodology establishes a framework for engineering hybrid photochromic systems and demonstrates how data-driven modeling can overcome limitations in characterizing complex nanostructured materials. Photochromism ; Photonics ; Hybrid material ; Inverse ; Transmittance ; Modulation (music) ; Inverse problem ; Absorption (acoustics) ; Material Design Photochromic and Fluorescence Chemistry ; Transition Metal Oxide Nanomaterials ; Metamaterials and Metasurfaces Applications
Authors: Xiaozhao Liu | Lin Wang | Benjamin Cahill | Hui Xiong | Ouyang Bin | Yan Zeng
Source: Materials Today Energy (article, 2026-03-07)
Field: Materials Science — Materials Chemistry

Data mining the missing ordered phases of Li/Na metal oxides Metal ; Missing data ; Oxide ; X-ray crystallography ; Crystal structure Machine Learning in Materials Science ; Advanced Battery Materials and Technologies ; Advancements in Battery Materials
Authors: Po-Sheng Chiu | Yuge Huang | Hosna Tajvidi Safa | Yongziyan Ma | Zhiyong Yang | Fenglin Peng | Ying Geng | Dan Hu | Shin-Tson Wu
Source: Optics Express (article, 2026-01-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Submillisecond-response liquid-crystal-on-silicon for augmented reality displays We report a new nematic liquid crystal (LC) mixture with an extremely low rotational viscosity (<i>γ<sub>1</sub></i> = 38 mPa·s @ 20.7 °C), relatively high birefringence (<i>Δn</i> = 0.159 @ 550 nm), and moderate dielectric anisotropy (<i>Δε</i> = 2.86 @ 25 °C). An average submillisecond response time is achieved at room temperature without overdrive and undershoot voltages when it is employed in a reflective liquid-crystal cell. Such a fast response time enables a 1 kHz field-sequential color (FSC) field rate, which not only triples the optical efficiency and resolution density but also mitigates image blur and color breakup. Furthermore, the required cell gap of 1.34 µm remains manageable for acheiving a good mass-production yield. This LC holds great potential for the emerging artificial intelligence (AI)-powered augmented reality (AR) glasses. Birefringence ; Liquid-crystal display ; Liquid crystal ; Augmented reality ; Voltage ; Response time ; Anisotropy ; Viewing angle ; Dielectric ; Liquid crystal on silicon Liquid Crystal Research Advancements ; Advanced Optical Imaging Technologies ; Photonic Crystals and Applications
Authors: Walter A. Henne | Ahren Kirschbaum
Source: OPUS - Open Portal to University Scholarship (Governors State University) (article, 2026-04-10)
Field: Chemistry — Physical and Theoretical Chemistry

Development of an AI-Coded Size Exclusion Chromatography Modeling Application for Biochemistry Research and Instruction Size exclusion chromatography (SEC) is a foundational technique in biochemistry and molecular biology, yet there remain limited easy-to-use computer modeling tools for students and early-stage researchers. To address this gap, we developed an interactive, browser-based SEC modeling tool using AI-assisted coding (Claude, Anthropic), enabling both research and classroom instruction without specialized software or hardware requirements and running on any operating system. The simulator was constructed iteratively using a large language model-assisted, naturally speaking prompts, and is freely accessible as a web application through the Henne Lab at Governors State University. This tool allows users to change a comprehensive set of experimentally relevant parameters including: flow rate (mL/min), total column volume (Vt), void volume (V₀), column efficiency expressed as theoretical plates (N), and adjustable time range for chromatogram display. Protein parameters include molecular weight (1,000–500,000 Da), molar extinction coefficient (M⁻¹cm⁻¹), and sample concentration (mM). Separation is based on the partition coefficient (Kav), and peak detection is modeled using the Beer-Lambert Law (A = εlc), producing realistic Gaussian peak profiles. Default proteins include IgG (150 kDa), BSA (66 kDa), and lysozyme (14.3 kDa), with the option to add custom proteins and extinction coefficients. This tool has been successfully integrated into multiple undergraduate and graduate biochemistry courses to reinforce theoretical concepts and demonstrate the utility of AI-assisted development in rapidly producing laboratory scientific software. Software ; Column (typography) ; Partition (number theory) ; Size-exclusion chromatography ; Volume (thermodynamics) ; Gaussian Various Chemistry Research Topics ; Protein purification and stability ; Analytical Chemistry and Chromatography
Authors: Minh-Hai Tran | Vo Thi Thuy Linh | Ly Tan Nhiem | Nguyen Phan Khanh Thinh | Qui Thanh Hoai Ta
Source: Nanoscale Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Recent advances in Ti <sub>3</sub> C <sub>2</sub> T <sub> <i>x</i> </sub> MXene-based composites for electrocatalytic applications Electrocatalysis is central to the development of sustainable energy conversion technologies and environmental remediation systems, yet the rational design of high-performance, cost-effective, and durable electrocatalysts remains a fundamental challenge. In recent years, MXenes, a rapidly expanding family of two-dimensional transition-metal carbides, nitrides, and carbonitrides, have emerged as a transformative class of materials owing to their metallic conductivity, tunable surface chemistry, rich termination groups, and structural versatility. These unique attributes endow MXenes with exceptional potential for a wide spectrum of electrocatalytic reactions, including the hydrogen evolution reaction, oxygen evolution reaction, and CO<sub>2</sub> reduction reaction. This review provides a fundamental assessment of Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> MXene-based electrocatalysts, encompassing synthesis strategies, surface and termination chemistry, and structure-performance relationships. Particular emphasis is placed on how etching routes, delamination processes, and functional group engineering govern catalytic performances. Recent advances in Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> MXene composites, heterostructures, and defect engineering are systematically analyzed to elucidate synergistic effects and catalytic enhancement mechanisms. Furthermore, the challenges hindering practical implementation, such as oxidation instability, restacking, ion transport limitations, and the need for scalable manufacturing, are discussed. By integrating experimental insights with theoretical modeling and emerging data-driven approaches, this review outlines future research directions and design principles aimed at bridging the gap between laboratory-scale performance and industrial deployment. Overall, this work is expected to establish Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> MXene-based composites as a versatile and continuously evolving platform for next-generation electrocatalysis, while providing a strategic roadmap for their rational design and development in electrocatalytic applications. MXenes ; Electrocatalyst ; Rational design ; Surface engineering ; Oxygen evolution ; Bridging (networking) ; Transformative learning ; Oxygen reduction ; Nanocomposite MXene and MAX Phase Materials ; Ammonia Synthesis and Nitrogen Reduction ; Electrocatalysts for Energy Conversion
Authors: Xiaoqi Fang | Yuan Li | Junjie Cui | Zhenye Xu | Zifei Ge | Chengwei Hu | Khurram Abbas | Hong Bi
Source: Advanced Physics Research (article, 2026-02-19)
Field: Materials Science — Materials Chemistry

Light‐Responsive Carbon Dots with Photochromism and Excitation‐Dependent Room Temperature Phosphorescence ABSTRACT Light‐responsive materials are of great interest for the development of next‐generation multifunctional optoelectronic devices. However, the rational design of carbon dots (CDs) with well‐defined multichannel emissive behavior remains challenging due to their complex structures and elusive luminescence mechanisms. In this work, photochromic CDs simultaneously exhibiting excitation‐dependent room temperature phosphorescence (ED‐RTP) were successfully prepared via a one‐step microwave‐assisted synthesis using 1,4,5,8‐naphthalenetetracarboxylic acid and poly‐ L ‐lysine as precursors. The resulting N‐CDs display pronounced and reversible photochromic behavior under 365 nm UV irradiation, along with long‐lived green and orange–red afterglow emissions upon switching off excitation at 295 and 365 nm, respectively. These unique dual‐mode luminescence features are mainly attributed to the in situ generation of naphthalimide radical species, along with emissive centers associated with both the carbon core state and the surface state. Benefiting from this dual‐mode luminescence behavior, which integrates photochromism and ED‐RTP, the N‐CDs show great potential for high‐level security applications, including multi‐state anti‐counterfeiting and multidimensional information encryption. Overall, this work offers a feasible strategy for constructing multifunctional phosphorescent CD‐based materials and broadens the scope of intelligent light‐responsive systems for advanced security identification and artificial‐intelligence‐related applications. Phosphorescence ; Photochromism ; Luminescence ; Afterglow ; Persistent luminescence ; Carbon fibers Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry