jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jesper Frandsen | Vinícius V. Santana | Peter Jul‐Rasmussen | Idelfonso B. R. Nogueira | Jakob Kjøbsted Huusom | Krist V. Gernaey | Jens Abildskov
Source: AIChE Journal (article, 2025-09-05)
Field: Chemistry — Spectroscopy

A systematic screening of neural network‐based hybrid models of adsorption in chromatography processes Abstract In this study, various adsorption models using neural networks were developed and integrated into a mechanistic chromatography transport model, resulting in hybrid models. A systematic screening of 10 different hybrid model structures was performed to find the optimal balance between mechanistic and data‐driven components in modeling adsorption for chromatography processes. The hybrid models were trained and tested on two different case studies of varying complexity and compared to a validated mechanistic model. The first case study investigated a nonreactive binary component system, whereas the second case study investigated a four‐component reactive system. Most hybrid models performed well in the first case study, showing performance comparable to that of the mechanistic model. However, in the second case study, fewer hybrid models demonstrated performance comparable to that of the mechanistic model. Through the two case studies, advantages and limitations of different hybrid model structures for modeling adsorption were explored. Adsorption ; Artificial neural network ; Chromatography ; Chemistry ; Computer science ; Artificial intelligence ; Organic chemistry Analytical Chemistry and Chromatography ; Crystallization and Solubility Studies ; Advanced Control Systems Optimization
Authors: Elina N. Kitiri | Antonio Shegani | Ioannis Kopanos | Nektarios Pirmettis | Charalampos Triantis | Maria Rikkou‐Kalourkoti
Source: Polymers (article, 2025-06-09)
Field: Chemistry — Organic Chemistry

Synthesis and Characterization of PEG-b-1-Vinyl Imidazole Diblock Copolymers and Their Preliminary Evaluation for Biomedical Applications Amphiphilic diblock copolymers comprising polyethylene glycol (PEG) and 1-vinyl imidazole (VIM) were synthesized using reversible addition-fragmentation chain transfer (RAFT) polymerization. The study focused on the synthesis of well-defined nanostructures with tunable composition and their functional modification for biomedical applications. The successful polymerization of PEG-<i>b</i>-PVIM diblock copolymers was confirmed via <sup>1</sup>H NMR spectroscopy, and their molecular weights were analyzed using gel permeation chromatography (GPC). The copolymers exhibited pH-responsive behavior, with effective pK values of approximately 4.2. To facilitate radiolabeling and in vivo tracking, a post-polymerization modification enabled the conjugation of a 1,4,7-Triazacyclononane-1,4,7-triacetic acid (NOTA) chelator via aminolysis. The final conjugates were purified and characterized, confirming successful functionalization. These findings highlight the potential of PEG<sub>x</sub>-<i>b</i>-PVIM<sub>y</sub> diblock copolymers for biomedical applications. Copolymer ; Imidazole ; Materials science ; Characterization (materials science) ; PEG ratio ; Polymer chemistry ; Polymer science ; Nanotechnology ; Organic chemistry ; Chemistry ; Polymer ; Composite material ; Business Advanced Polymer Synthesis and Characterization ; Synthesis and properties of polymers ; Dendrimers and Hyperbranched Polymers
Authors: Nawaz Mahammed
Source: Asian Journal of Pharmaceutics (article, 2025-03-01)
Field: Materials Science — Biomaterials

Stimuli-responsive nanomaterials: Innovations in on-demand drug release systems Stimuli-responsive nanoparticles (SRNs) provide an innovative method in pharmaceuticals, facilitating accurate, on-demand drug release systems customized for particular therapeutic requirements. These sophisticated materials react to internal (pH, enzymes, and redox potential) or exterior (temperature, light, and magnetic fields) stimuli, enabling regulated drug release while reducing adverse effects. Recent developments in the design and engineering of SRNs have improved their sensitivity, biocompatibility, and drug-loading efficiency, rendering them optimal candidates for customized therapy. Notwithstanding their potential, issues related to stability, possible cytotoxicity, and scalability impede their clinical application. Contemporary research emphasizes surmounting these obstacles using multistimuli-responsive systems and the use of developing technologies such as artificial intelligence. This review elucidates the processes, material developments, and pharmacological applications of SRNs, addresses significant limits, and examines prospective avenues for their advancement. By tackling these issues, SRNs possess the capacity to revolutionize contemporary drug delivery methods, providing unparalleled precision and efficiency in therapeutic treatments. Drug ; Nanomaterials ; Business ; On demand ; Nanotechnology ; Pharmacology ; Medicine ; Materials science ; Commerce Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Graphene and Nanomaterials Applications
Authors: Danqi Yin | Maziar Montazerian | Philipp Hunziker | Iván Cornejo | John C. Mauro
Source: Journal of the American Ceramic Society (article, 2025-07-02)
Field: Materials Science — Ceramics and Composites

Perspective on glass properties influencing perlite expansion and strength Abstract Perlite, a naturally occurring volcanic glass, expands upon rapid heating due to internal steam pressure, forming a lightweight, foam‐like porous structure with applications in construction, filtration, and catalysis. Given its industrial significance, the next generation of expanded perlite aims to achieve an optimal balance of lightweight, controlled porosity, and surface characteristics, alongside enhanced mechanical strength to meet the demands of advanced applications. However, achieving these target properties is challenging due to natural composition fluctuations, the rapid expansion kinetics of the perlite skeleton, and its high sensitivity to processing conditions. This perspective article examines the state of the art and provides insight into the effect of glass (perlite) composition, viscosity, fragility, and gas release on pore morphology and compressive and isostatic strength. Based on these fundamental insights from glass properties, we propose strategies to enhance the mechanical performance of expanded perlite. Future developments will benefit from high‐accuracy modeling practices integrating composition‐processing‐property relationships to produce expanded perlite with targeted mechanical properties. Perlite ; Perspective (graphical) ; Materials science ; Composite material ; Mathematics ; Geometry Glass properties and applications ; Laser Material Processing Techniques ; Advanced Surface Polishing Techniques
Authors: Rim Hamdi | Amira Ghabi | Salah Bouazizi | Laouiti Anouar | Jean‐François Longevial | Michèle Sindt | Sahbi Ayachi | Taoufik Boubaker
Source: The Journal of Physical Chemistry A (article, 2025-01-17)
Field: Chemistry — Organic Chemistry

Kinetic and Theoretical Studies of 3,5-Dicyanothiophene Reactivity with Cyclic Secondary Amines in Water and Acetonitrile: Quantification, Correlation, and Prediction The kinetics of the σ-complexation reactions of 3,5-dicyanothiophene <b>1</b> with a series of cyclic secondary amines <b>2a</b>-<b>c</b> has been studied in water and acetonitrile at 20 °C. Through the linear free energy relationship (LFER) log <i>k</i> = s<sub>N</sub> (<i>N</i> + <i>E</i>), the electrophilicity parameter <i>E</i> of 3,5-dicyanothiophene <b>1</b> has been determined and then integrated into the electrophilicity scale established by Mayr. Molecular dynamics (MD) simulations have been employed to elucidate the reversal in reactivity order between piperidine and pyrrolidine observed in water. Reactivity descriptors like the electronic chemical potential (μ) and the chemical hardness (η) for a series of thiophenes were calculated using the density functional theory (DFT) method. Satisfactory linear correlation (<i>r</i><sup>2</sup> > 0.98) between the experimental electrophilicity parameter (<i>E</i>) of thiophenes <b>1</b> and <b>5a</b>-<b>c</b> and their theoretical global electrophilicity index (ω) has been observed and discussed. In addition, we explore how the <i>E</i> vs. ω relationship can be used to evaluate the electrophilicity parameter <i>E</i> values for other thiophenes that cannot directly measure. Acetonitrile ; Reactivity (psychology) ; Kinetic energy ; Chemistry ; Correlation ; Computational chemistry ; Chromatography ; Mathematics ; Physics ; Medicine Chemical Reaction Mechanisms ; Organic Chemistry Cycloaddition Reactions ; DNA and Nucleic Acid Chemistry
Authors: Engin Deniz | Mohammadamin Rashidi | Qiuyun Lu | Mohamed Gamal El‐Din | Nobuo Maeda | Xuehua Zhang
Source: Separation and Purification Technology (article, 2025-05-13)
Field: Chemistry — Analytical Chemistry

Microbubble-enhanced cold plasma activation for efficient treatment of oil sands process-affected water: Exploring agricultural reuse potential Reuse ; Process (computing) ; Agriculture ; Environmental science ; Plasma ; Petroleum engineering ; Waste management ; Chemistry ; Engineering ; Computer science ; Geography Petroleum Processing and Analysis ; Minerals Flotation and Separation Techniques ; Laser-induced spectroscopy and plasma
Authors: Saba Yaqoob | Zulfiqar Ali | Sajjad Ali | Alberto D’Amore
Source: Preprints.org (review, 2025-02-12)
Field: Materials Science — Materials Chemistry

Polystyrene-Carbon Nanotube Composites: Interaction Mechanisms, Preparation Methods, Structure, and Rheological Properties – a Review This review focuses on the rheological behaviour of polystyrene (PS) composites reinforced with carbon nanotubes (CNTs), providing an in-depth analysis of how CNT incorporation affects the viscosity, elasticity, and flow properties of these materials. The review covers fundamental aspects of PS and CNT structures, emphasizing their influence on the composite’s rheological properties. Key interaction mechanisms, including Van der Waals forces and covalent bonding, are discussed for their role in determining material behaviour. Various preparation methods, such as melt mixing, solution mixing, and in-situ polymerization, are evaluated based on their impact on CNT dispersion and rheological performance. The study examines critical rheological parameters such as relative and complex viscosity, shear thinning, and elasticity, supported by theoretical models and experimental findings. The review also identifies major challenges, such as achieving uniform CNT dispersion and addressing processing limitations, while offering insights into future research directions aimed at improving the rheological performance and scalability of PS/CNT composites for advanced applications. Polystyrene ; Rheology ; Carbon nanotube ; Materials science ; Composite material ; Polymer Carbon Nanotubes in Composites ; Polymer Nanocomposites and Properties ; Polymer crystallization and properties
Authors: Daegun You | Ahmed Sameer Khan Mohammed | Hüseyin Şehitoğlu
Source: Shape Memory and Superelasticity (article, 2025-09-19)
Field: Materials Science — Materials Chemistry

Direct Comparison of Molecular Dynamics Models for Superelasticity in NiTi Abstract Shape memory alloys (SMAs) are known for their ability to revert to their original shape upon unloading, exhibiting what is known as superelasticity behavior. Traditional continuum-based constitutive models rely heavily on a large number of tests to reproduce the superelasticity response. Recent studies on NiTi SMAs using molecular dynamics (MD) and the ab-initio approach based on density functional theory (DFT) have examined their behavior without the need for extensive experimental efforts. However, in presenting the MD-based models, previous work was limited to demonstrating only a few cases where the simulation was satisfactory. However, when a large number of scenarios are considered, the limitations become clear. In this work, several interatomic potentials in MD are utilized to study a wide range of conditions in NiTi SMAs. These scenarios include predicting transformation stress, tension–compression asymmetry, stress hysteresis, Clausius-Clapeyron curves, elastic moduli, recoverable strains, martensite crystal phase details, and temperature changes during the transformation. The work highlights the advantages and limitations of the MD potential models, providing a critical assessment. This paper honors the memory of Prof. Franco Furgiuele, University of Calabria. It was a privilege to be his friend and colleague. His sudden passing in summer 2024 was a profound loss for our community. He will be forever remembered for his cherished memories and profound insights into mechanical engineering (written by Prof. Sehitoglu). Pseudoelasticity ; Nickel titanium ; Shape-memory alloy ; Molecular dynamics ; Martensite ; Work (physics) ; Privilege (computing) ; Phase (matter) Shape Memory Alloy Transformations ; Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties
Authors: Mohammad Amin Behnam Motlagh | Amir Hossein Saeedi Dehaghani
Source: Scientific Reports (article, 2025-11-21)
Field: Chemistry — Analytical Chemistry

Influence of inorganic scale formation on asphaltene behavior during water injection This study presents significant advances in understanding the complex interplay between inorganic scaling and asphaltene behavior in oil-water systems through innovative experimental and analytical approaches. We aim to elucidate non-linear, concentration-dependent scaling phenomena, molecular-level asphaltene transformations during scaling, and the coupled impacts on interfacial properties. To that end, we conducted carefully designed static incompatibility tests using formation waters (FWs) containing Ba<sup>2+</sup> or Sr<sup>2+</sup> and modified seawater (SW) with controlled sulfate (4 × Na<sub>2</sub>SO<sub>4</sub>), quantified precipitates and characterized them by energy dispersive X-ray spectroscopy (EDS)/X-ray diffraction (XRD), tracked molecular signatures by Fourier transform infrared spectroscopy (FTIR), and monitored polarity indices and interfacial tension (IFT). The results show that sulfate concentration thresholds govern scaling; at 4 × Na<sub>2</sub>SO<sub>4</sub>, Sr<sup>2+</sup> systems yield 85.43% gypsum with 14.57% halite, whereas Ba<sup>2+</sup> systems form 75.08% gypsum and 24.92% barite, confirming barium's stronger scaling tendency. Polarity indices shift from 0.1296 (crude oil) to 0.1515 (a non-scaling Sr<sup>2+</sup> condition) and then decrease to 0.1388 under scaling, with more pronounced effects in Ba<sup>2+</sup> systems; EDS indicates sequestration of oxygen and sulfur heteroatoms within scale matrices. Consistently, IFT rises from 27.33 to 39.04 mN/m in Sr<sup>2+</sup> systems and from 33.41 to 42.73 mN/m in Ba<sup>2+</sup> systems under scaling. These findings provide a quantitative framework for predicting and managing coupled scaling-asphaltene interactions in carbonate reservoirs and enable optimized water-injection strategies that jointly control scale formation and enhance oil recovery, improving on conventional approaches that treat these challenges separately. Asphaltene ; Scaling ; Gypsum ; Carbonate ; Sulfate ; Fourier transform infrared spectroscopy ; Sulfur ; Heteroatom ; Spectroscopy Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Calcium Carbonate Crystallization and Inhibition
Authors: B. M. Sagar | M. M. Islam | Md. Lawshan Habib | Samina Ahmed | Md. Sahadat Hossain
Source: RSC Advances (review, 2025-01-01)
Field: Materials Science — Biomaterials

Utilization of natural and waste sources for synthesis of cellulose, chitin, and chitosan for a suitable environment The growing need for sustainable materials has sparked interest in natural polymers such as cellulose, chitin, and chitosan. This review explored the synthesis routes and various natural and waste-derived sources of these biopolymers. Chitin and chitosan, obtained primarily from crustaceans, insects, and microorganisms, are economically valuable due to their biodegradability and biocompatibility. Chitosan is produced through demineralization, deproteinization, and deacetylation using either chemical methods or microbial fermentation. Cellulose is extracted from agro-waste (<i>e.g.</i>, banana peels, rice husks) and textile residues using chemical or mechanical techniques, with processing occurring on nano to macro scales through pre-hydrolysis, bleaching, and pulping. Emphasizing synthesis conditions, environmental implications, and industrial relevance, this review aims to comprehensively understand these polymers' structural characteristics and processing pathways, offering guidance for future research and sustainable waste valorization. Chitosan ; Chitin ; Cellulose ; Natural polymers ; Chemistry ; Polymer ; Natural (archaeology) ; Pulp and paper industry ; Polymer science ; Organic chemistry ; Biology ; Engineering Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies ; biodegradable polymer synthesis and properties
Authors: Vikram Singh | Alban Morel | Danick Gallant | Janine Mauzeroll
Source: Advanced Materials Interfaces (article, 2025-01-27)
Field: Materials Science — Materials Chemistry

From Microscale to Road Scale: Bridging the Gaps of Predictive Aluminum Corrosion Using SECM Abstract Aluminum (Al) corrosion starts off at the micron or even submicron scale and if it is coating protected, it occurs at the metal‐coating interface. These corrosion events are by and large studied using bulk corrosion measurements making the understanding incomplete due to its micrometric scale occurrence. This gap is therefore targeted in current study by using a combination of SECM mapping modes together with a new strategy of employing redox‐mediator mixtures. These combinations allow the exploration of both Al surface topographic features as well as corrosion hotspots. Nine differently finished AAxxxx surfaces (namely, AA5083‐rolled‐Zr, AA6061‐rolled‐Zr, AA6061‐grinded‐Zr, AA6111‐rolled‐Zr, AA6111‐grinded‐Zr, AA7075‐grinded‐Zr, AA7075‐rolled‐Zr, AA7075‐rolled‐ZnPh with sealer and AA7075‐rolled‐ZnPh without sealer) are investigated by SECM in their as‐received state for corrosion and mapped on a 1 mm 2 scale with high precision. The most interesting outcome is that typically grinded samples show more cathodic current and a higher number of hotspots. The resultant SECM maps are then quantified to extract corrosion hotspots and correlate them with both bulk corrosion outcomes and the real‐life corrosion road tests performed for 2 years. These investigations present a strong corrosion predictive strategy, which makes this study comprehensive and highly applicable to sectors like automobiles and aerospace) employing Al surfaces. Microscale chemistry ; Materials science ; Bridging (networking) ; Corrosion ; Scale (ratio) ; Nanotechnology ; Aluminium ; Metallurgy ; Forensic engineering ; Engineering ; Computer science Corrosion Behavior and Inhibition ; Non-Destructive Testing Techniques ; Anodic Oxide Films and Nanostructures
Authors: Bo Wang | Xuewei Zhao | Tianyu Dong | Ben Li | Fan Zhang | Jiale Su | Yuhui Ren | Xiangliang Duan | Hongxiao Lin | Yuanhao Miao | Henry H. Radamson
Source: Nanomaterials (review, 2025-08-27)
Field: Materials Science — Polymers and Plastics

Convergence of Thermistor Materials and Focal Plane Arrays in Uncooled Microbolometers: Trends and Perspectives Uncooled microbolometers play a pivotal role in infrared detection owing to their compactness, low power consumption, and cost-effectiveness. This review comprehensively summarizes recent progress in thermistor materials and focal plane arrays (FPAs), highlighting improvements in sensitivity and integration. Vanadium oxide (VO<sub>x</sub>) remains predominant, with Al-doped films via atomic layer deposition (ALD) achieving a temperature coefficient of resistance (TCR) of -4.2%/K and significant <i>1/f</i> noise reduction when combined with single-walled carbon nanotubes (SWCNTs). Silicon-based materials, such as phosphorus-doped hydrogenated amorphous silicon (α-Si:H), exhibit a TCR exceeding -5%/K, while titanium oxide (TiO<sub>x</sub>) attains TCR values up to -7.2%/K through ALD and annealing. Emerging materials including GeSn alloys and semiconducting SWCNT networks show promise, with SWCNTs achieving a TCR of -6.5%/K and noise equivalent power (NEP) as low as 1.2 mW/√Hz. Advances in FPA technology feature pixel pitches reduced to 6 μm enabled by vertical nanotube thermal isolation, alongside the 3D heterogeneous integration of single-crystalline Si-based materials with readout circuits, yielding improved fill factors and responsivity. State-of-the-art VO<sub>x</sub>-based FPAs demonstrate noise equivalent temperature differences (NETD) below 30 mK and specific detectivity (D*) near 2 × 10<sup>10</sup> cm⋅Hz <sup>1/2</sup>/W. Future advancements will leverage materials-driven innovation (e.g., GeSn/SWCNT composites) and process optimization (e.g., plasma-enhanced ALD) to enable ultra-high-resolution imaging in both civil and military applications. This review underscores the central role of material innovation and system optimization in propelling microbolometer technology toward ultra-high resolution, high sensitivity, high reliability, and broad applicability. Thermistor ; Focal Plane Arrays ; Materials science ; Cardinal point ; Convergence (economics) ; Plane (geometry) ; Optoelectronics ; Engineering physics ; Electrical engineering ; Optics ; Physics ; Engineering ; Mathematics ; Geometry Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; Ga2O3 and related materials
Authors: Mohammad Hamid Shadnia | Sajad Rasouli | Mohammad Fasihi
Source: Scientific Reports (article, 2025-01-23)
Field: Materials Science — Polymers and Plastics

Influence of surfactant type on the microstructure, mechanical and thermal properties of phenolic foams Surfactant chemistry can affect the phenolic foam (PF) properties by controlling the collision and combination of the created bubbles during foam production. The study was accomplished using two surfactant families, nonionic: polysorbate (Tween80) and anionic: sodium and ammonium lauryl sulfates (SLS30 and ALS70) and sodium laureth sulfate (SLES270) to manufacture PF foams. Tween80 and SLS30 resulted in foams with the lowest and highest densities, 20.2 ± 0.2 and 42.72 ± 0.4 kg/m<sup>3</sup>, respectively. All the surfactants created an open-cell morphology, except Tween80 with a semi-open-cell structure consisting of large cells and thicker cell wall thickness. The anionic surfactant had better performance, the foams made by SLS30 had cells with diameters of 338.5 ± 18.5 and cell density of 2.5 cell/mm<sup>3</sup> × 10<sup>5</sup>. While the SLES270 made foam with the highest cell density and the smallest cell size that caused higher compressive strength. The SLES270 led to keeping the foam flexibility even under the fire exposition, and it increased the thermal insulation by 50% while the other samples were turned into fragile foam. A higher level of polarity in SLES270 caused better micelle production and then better bubble formation, followed by the bubble coalition. Pulmonary surfactant ; Microstructure ; Thermal ; Composite material ; Materials science ; Chemical engineering ; Chemistry ; Biochemistry ; Thermodynamics ; Physics Polymer Foaming and Composites ; Flame retardant materials and properties ; Polymer composites and self-healing