jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tiago Henrique da Costa Viana | Antonia Eliane Costa Sena | Maurício da Silva Souza | Yuri Sotero Bomfim Fraga | José Roberto de Lima Murad | Anselmo Fortunato Ruiz Rodriguez
Source: Buildings (article, 2025-11-01)
Field: Materials Science — Polymers and Plastics

Incorporation of Nanofibers and Cellulose Nanocrystals from Guadua Bamboo in the Properties of Cementitious Composites In this work, nanofibers and cellulose nanocrystals from the native Amazonian bamboo Guadua weberbabeuri were used in structural cementitious composites. Through the preparation of bamboo nanofibers—bleached cellulose pulp (BCP) and cellulose nanocrystals (CNC), as well as obtaining shredded bamboo (SB) and delignified cellulose pulp (DCP)—the additions corresponding to the additive nanomaterials were characterized with physical tests such as water absorption, specific mass, void index, and dimensional variation. A mechanical tensile strength test was carried out at 28 days, with an incorporation content of 0.40% of mass in relation to the cement. The results indicated, in relation to the control, improvement in the physical properties, especially in the additions with nanofibers and cellulose nanocrystals. For the mechanical tensile strength tests, the indicator allowed an increase of 14.60% with the addition of nanofibers and 12.70% in the addition of nanocrystals. Therefore, with the execution carried out, it could be seen that the incorporation was able to generate optimization in the joint performance of the materials under analysis, reinforcing the practices and ideals arising from civil engineering, nanotechnology, and sustainability. Nanofiber ; Cellulose ; Bamboo ; Ultimate tensile strength ; Pulp (tooth) ; Nanomaterials ; Kraft process ; Nanocomposite ; Cementitious Natural Fiber Reinforced Composites ; Bamboo properties and applications ; Advanced Cellulose Research Studies
Authors: Yousif Hussein Azeez | Rebaz Obaıd Kareem | Rebaz Anwar Omer
Source: Revue Roumaine de Chimie (article, 2025-01-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Correlation between band gap, refractive index, optical electronegativity and dielectric constant of epinephrine substitution with phosphorus (P) and selenium (Se): DFT study Epinephrine is a neurotransmitter that plays a key role in the connection of two nerve cells. This connection allows for the transmission of a signal, which is a message, to be sent between the nerve cells. Our study has discovered some interesting connections between the HOMO-LUMO energy gap, the refractive index (n), the dielectric constant (ε), and the optical electronegativity (Δχ∗) of three different types of epinephrine with names (Epin, Epin-P, and Epin-Se). The main goal of this study is to find out what changes happen to the epinephrine molecule when phosphorus (P) and selenium (Se) are substituted, looking at its refractive index, dielectric constant, optical negativity, global reactivity, and other factors. Running the Gaussian program with the DFT/6-31G (d, p) and 6-31G+(d, p) basis sets with neutral and protonated structures of the epinephrine compounds produced the best results. According to the results, the refractive index and the HOMO-LUMO energy gap of epinephrine are inversely associated. A narrow refractive index is correlated with a high energy gap. Also, optical electronegativity (Δ χ*) and the HOMO-LUMO energy gap are directly related. Electronegativity ; Dielectric ; Refractive index ; Band gap ; Epinephrine ; Selenium Nonlinear Optical Materials Research ; Inorganic and Organometallic Chemistry ; Advanced Physical and Chemical Molecular Interactions
Authors: Christian Lott | Alisa Berning | Victoria A. M. Eckerle | Ann-Sophie Rupp | Julian Rau | Giuseppe Suaria | Mireno Borghini | Stefano Miserocchi | Francesco Paladini de Mendoza | Federico Giglio | Markus Lasut | Andreas Eich | Miriam Weber
Source: bioRxiv (Cold Spring Harbor Laboratory) (article, 2025-12-25)
Field: Materials Science — Biomaterials

Native and regenerated cellulose show similar environmental biodegradation behavior across global terrestrial and aquatic ecosystems Abstract Cellulose is the most abundant natural polymer and serves as the structural scaffolding molecule of plants, and materials from cellulose fibers are considered important to the global shift toward renewable materials. Yet, uncertainty remains about their persistence in natural environments. Here we show that native and regenerated cellulose, ranging from cotton and linen to viscose, modal, and lyocell, despite minor structural differences, are biodegraded at comparable rates, indicating that there is no scientifically justified distinction regarding environmental behavior. We assessed the biodegradation of diverse cellulosic materials, including powders, loose fibers, fabrics, and nonwovens, under technical and natural conditions across soil, home compost, freshwater, and marine coastal and deep-sea environments. Our study combined a total of 152 scenarios with laboratory tests, mesocosm and field experiments, spanning from polar to tropical regions and temperatures from -1.8 °C in the high Arctic Ocean to 38.4 °C in a marine beach in the Mediterranean Sea, and between -6.1 to 54.1 °C in agricultural soil. All neat cellulosic fibers showed inherent biodegradability, with biodegradation half-lives typically ranging from weeks to months. Biodegradation rates were primarily driven by water availability, temperature, and nutrient levels, while the role of oxygen was indifferent. Standardized lab tests aligned well with field observations, confirming their validity for assessing inherent biodegradability with environmental relevance. However, biodegradation of biodegradable polymers in real-world scenarios is influenced by product-level modifications such as dyeing and finishing. By distinguishing the effects of fiber chemistry separately from those of finishing treatments, this study clarifies the role of cellulose in a sustainable materials economy and supports evidence-based regulation of fiber biodegradability claims and product labeling. Biodegradation ; Cellulosic ethanol ; Mesocosm ; Cellulose ; Nanocellulose ; Aquatic ecosystem ; Regenerated cellulose ; Biomass (ecology) Advanced Cellulose Research Studies ; Natural Fiber Reinforced Composites ; Microplastics and Plastic Pollution
Authors: Long Cheng | Shuhong Gong | Paerhatijiang Tuersun
Source: Nanomaterials (article, 2025-07-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Analysis and Optimization of Rotationally Symmetric Au-Ag Alloy Nanoparticles for Refractive Index Sensing Properties Using T-Matrix Method Previous investigations devoted to non-spherical nanoparticles for biosensing have primarily addressed two hot topics, namely, finding nanoparticles with the best shape for refractive index sensing properties and the optimization of size parameters. In this study, based on these hot topics, Au-Ag alloy nanoparticles with excellent optical properties were selected as the research object. Targeting rotationally symmetric Au-Ag alloy nanoparticles for biosensing applications, the complex media function correction model and T-matrix approach were used to systematically analyze the variation patterns of extinction properties, refractive index sensitivity, full width at half maximum, and figure of merit of three rotationally symmetric Au-Ag alloy nanoparticles with respect to the size of the particles and the Au molar fraction. In addition, we optimized the figure of merit to obtain the best size parameters and Au molar fractions for the three rotationally symmetric Au-Ag alloy nanoparticles. Finally, the range of dimensional parameters corresponding to a figure of merit greater than 98% of its maximum value was calculated. The results show that the optimized Au-Ag alloy nanorods exhibit a refractive index sensitivity of 395.2 nm/RIU, a figure of merit of 7.16, and a wide range of size parameters. Therefore, the optimized Au-Ag alloy nanorods can be used as high-performance biosensors. Furthermore, this study provides theoretical guidance for the application and preparation of rotationally symmetric Au-Ag alloy nanoparticles in biosensing. Figure of merit ; Materials science ; Refractive index ; Nanoparticle ; Alloy ; Nanorod ; Biosensor ; Matrix (chemical analysis) ; Molar absorptivity ; Nanotechnology ; Optics ; Optoelectronics ; Composite material ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Nanoparticle-Based Drug Delivery
Authors: C. H. Cheng
Source: ChemRxiv (preprint, 2025-07-02)
Field: Chemistry — Inorganic Chemistry

THE EFFECT OF PORE SIZE ON THE ADSORPTION OF GASES WITHIN METAL ORGANIC FRAMEWORKS The discovery of Metal-Organic Frameworks (MOFs) has brought great excitement to the world of chemistry, as these selective, tunable, porous crystalline structures are highly efficient at carbon capture at low energies. MOFs are also recyclable and have low desorption energies adding to their appeal. They are doubly attractive as most current carboncapture techniques are energy intensive, and as such very costly. Using 690 structures from the CRAFTED database, we carriedout Grand Canonical Monte Carlosimulations (UFF force field, DDEC charges, 1 atm) to quantify how thepore‑limitingdiameter (PLD) that maximises uptake shifts with temperature. For CO₂ we find optimal PLDs of 9.16 Å at 273 K, 8.53 Å at 298 K and 7.77 Å at 323 K. N₂ shows optimal PLDs of 7.55 Å at 273 K, 7.93 Å at 298 K and 8.42 Å at 323 K.Plotting uptake as a function of the dimensionless ratio PLD/σ_adso, where σ_adso isthe Lennard‑Jones diameter of the adsorbate, collapses both gases onto a universal curve whose maximum occursat PLD/σ_adso ≈ 3.4 ± 0.2. This simple design rule provides an immediate screening filter for machine‑learningworkflows that search vast MOF libraries. Adsorption ; Metal-organic framework ; Materials science ; Metal ; Chemical engineering ; Chemistry ; Metallurgy ; Organic chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications
Authors: Amelia K. Ryan | Sadiyah Parveen | Zachary Cohen | Atara R Israel | Ryan M. Williams
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-05-21)
Field: Materials Science — Materials Chemistry

Multiplexed Molecularly-Specific SWCNT Cytokine Sensing is Enabled and Enhanced by Amine-Functionalized DNA Aqueous Two-Phase Extraction Single-walled carbon nanotubes (SWCNT) are versatile building blocks for optical sensors. Their carbon lattice structure, denoted by chiral (n,m) indices, determines the wavelength of their near infrared fluorescence emission. Commercially available SWCNT are polydisperse, containing many (n,m) species with overlapping fluorescence peaks, leading to spectral congestion. Aqueous two-phase extraction (ATPE) has emerged as a valuable tool to sort SWCNT according to their chiral structure and promises improved nanosensor performance as well as unique opportunities for multiplexing. Previous applications of ATPE have enabled ratiometric sensors, but simultaneous detection of multiple analytes using distinct SWCNT chiralities has yet to be realized. This hurdle is largely due to the contrasting surface chemistries needed for ATPE sorting and those needed for biosensing applications. In this work, we introduce a method for purifying multiple chiralities of SWCNT which can be functionalized with molecularly specific antibodies to create a multiplexed sensor platform. We utilize aminated DNA (DNA-NH<sub>2</sub>), which serves as both a conduit for ATPE sorting and an intermediate linker for later antibody conjugation, to realize this goal. We demonstrate that chemically modified DNA enables ATPE sorting, supporting the broad future utility of the technique. We further show that chirality-sorted SWCNT-DNA-NH<sub>2</sub> serve as excellent base constructs for antibody conjugation, forming highly specific sensors with enhanced optical properties (compared to unsorted SWCNT sensors). Importantly, one batch of monochiral base constructs can be functionalized with different antibodies towards different biological applications. Finally, we show that we can sort and functionalize two separate SWCNT chiralities and combine them together to create a multiplexed sensor platform where each peak responds distinctly to its target. There are vast opportunities for expansion of this work through the use of alternative DNA sequences to enable sorting, various SWCNT chiralities, and virtually any commercially available antibody for molecular recognition. Linker ; Carbon nanotube ; Fluorescence ; Materials science ; Nanotechnology ; Analyte ; DNA ; Biosensor ; Combinatorial chemistry ; Nanosensor ; Chemistry ; Computer science ; Chromatography Carbon Nanotubes in Composites ; Nanopore and Nanochannel Transport Studies ; Advanced biosensing and bioanalysis techniques
Authors: Cherati, Nima Ghafari | Hashemi, Arsalan | Gali, Ádám
Source: arXiv (Cornell University) (article, 2025-12-05)
Field: Materials Science — Materials Chemistry

From Mono- to Hexa-Interstitials: Computational Insights into Carbon Defects in Diamond We present a comprehensive first-principles investigation of carbon self-interstitial defects in diamond, ranging from mono- to hexa-interstitial complexes. By quantum mechanical density functional theory, empowered by interatomic potential models, we efficiently sample the complex configurational landscape and identify both known and previously unreported defect geometries. Our results reveal a pronounced energetic driving force for aggregation: the formation energy per interstitial decreases systematically from isolated split interstitials to compact multi-interstitial clusters, with the tetra-interstitial platelet emerging as a particularly stable structural motif. Additionally, charge analysis indicates that the predominantly covalent bonding in diamond becomes more polar within the defect centers. Analysis of defect energy levels shows that only the investigated mono-, di-, penta-, and hexa-interstitial complexes introduce in-gap electronic states, whereas the tri- and tetra-interstitial clusters are electronically inert. Vibrational spectroscopies further reveal that self-interstitials generate characteristic signatures. Short carbon-carbon bonds inside the defect cores give rise to high-frequency vibrational modes between 1375 and 1925 cm$^{-1}$, which are strongly IR-active but exhibit weak Raman activity. Through a systematic analysis of metastable configurations, we identify the 3H defect center as a neutral di-interstitial defect. Based on this identification, we further suggest that the TR12 center may arise from a 3H-containing defect like a metastable hexa-interstitial configuration. Taken together, these findings provide a coherent picture of the structural, electronic, and vibrational characteristics of carbon self-interstitials and establish a robust framework for their experimental identification. Raman spectroscopy ; Diamond ; Carbon fibers ; Density functional theory ; Molecular vibration ; Covalent bond ; Molecular dynamics ; Polar ; Interatomic potential Diamond and Carbon-based Materials Research ; High-pressure geophysics and materials ; Advanced Surface Polishing Techniques
Authors: Martin Kah | Cédric Masante | Nicolas Rouger | Fabrice Donatini | Juliette Letellier | Franz A. Koeck | R. J. Nemanich | Julien Pernot
Source: Carbon (article, 2025-11-21)
Field: Materials Science — Materials Chemistry

Diamond-based non-volatile memory The digital age has brought unprecedented challenges in data storage, with exponential growth in data generation outpacing traditional storage solutions in capacity, speed, and reliability. Long-term data preservation is particularly concerning, as current technologies like semiconductor drives and hard disk drives struggle with data longevity beyond a few decades. Optoelectronic memories show promise among emerging storage-class memory technologies, but they face trade-offs between information retention time and fatigue cycles due to material limitations. Diamond, with its exceptional physical properties, especially its ultra-wide bandgap, emerges as a strong candidate for developing non-volatile memories capable of retaining information over extremely long periods. This paper explores the fundamental aspects and fabrication methods of diamond non-volatile memories, focusing on the information storage mechanisms and unique properties of the ultra-deep nitrogen donor in diamond, as well as the associated junction field effect transistor. The study describes the physical concept of the memory effect and the transistor structure, details the fabrication and properties of the samples, and addresses key challenges in creating efficient devices. These findings establish diamond as a viable material for ultra-stable memory applications and provide key insights into its long-term performance. Semiconductor memory ; Key (lock) ; Fabrication ; Computer data storage ; Diamond ; Data retention ; Transistor Diamond and Carbon-based Materials Research ; Semiconductor materials and devices ; Electronic and Structural Properties of Oxides
Authors: Cemil Aydoğan | Ashraf Ali | Mehmet Atakay | B. Salih | Ziad El Rassi
Source: Molecules (article, 2025-12-24)
Field: Chemistry — Analytical Chemistry

Miniaturized-LC in the Analysis of Emerging Organic Contaminants in Food and Environmental Samples: Recent Advances and Applications Mini-LC systems, including Cap-LC, Nano-LC and Chip-LC, offer a sustainable alternative to conventional LC methods thanks to their reduced solvent consumption, enhanced separation efficiency and environmentally friendly operation. Integrating micro-scale sample preparation techniques, such as µ-SPE, IT-SPME, LPME and QuEChERS, with Mini-LC significantly improving analytical sensitivity and selectivity. Mini-LC coupled with mass spectrometry has demonstrated excellent performance in the detection of trace levels of pesticides, pharmaceuticals, veterinary drug residues, perfluoroalkyl substances (PFASs), and mycotoxins. Despite current challenges relating to matrix effects, instrument stability and method standardization, Mini-LC represents a promising analytical platform for the cost-effective, high-sensitivity, green monitoring of contaminants in food safety and environmental analysis. This review summarizes recent advances in the application of Mini-LC techniques for analyzing emerging organic contaminants (EOCs) in food and environmental samples. This paper also provides a critical review of this topic, covering works published in the last four years (early 2022-mid 2025). Additionally, it discusses the use of these techniques in combination with mass spectrometry (e.g., low-resolution MS or high-resolution MS) for the detection of EOCs in food and environmental samples. Contamination ; Environmentally friendly ; Complex matrix ; Environmental analysis ; Accelerated solvent extraction ; Environmental monitoring ; Clean-up ; Organic chemicals ; Environmental impact assessment Analytical chemistry methods development ; Per- and polyfluoroalkyl substances research ; Effects and risks of endocrine disrupting chemicals
Authors: Ali Hameed Aljanabi | Athmar Dh. H. Al-Shohani
Source: Iraqi Journal of Pharmaceutical Sciences ( P-ISSN 1683 - 3597 E-ISSN 2521 - 3512) (article, 2025-06-25)
Field: Materials Science — Polymers and Plastics

Preparation and Evaluation of Econazole Nitrate Polymeric Micelle Solution as an Eye Drop Econazole nitrate, a chemically produced triazole drug, is utilized to manage fungal keratitis. It has potent antifungal properties against many species; the readily available formula exhibits inadequate corneal permeability, visual aberrations, excessive tearing, dilution of tears, and leakage via the nasolacrimal duct. This research aimed to develop a polymeric micellar delivery system for econazole nitrate utilizing Poloxamer 407 (Pluronic F127) and Poloxamer 188 (Pluronic F68), with the intention of enhancing its solubility in aqueous environments and improving its penetration through the cornea. First, critical micelle concentration of P407 and P188 was measured using Iodine UV-absorption spectroscopic method. Polymeric micelles loaded with econazole nitrate were prepared using the rotary evaporation process and evaluated for particle size, polydispersity index, zeta potential and entrapment efficiency. Formulations with promising results further evaluated for in vitro drug permeation using Franz diffusion cell. The cumulative drug permeation (CDP) percentage exhibited significant variation, ranging from 56% to 83.2%.The optimum formulation F8 containing 1:60 drug: polymer ratio was evaluated for antifungal activity and ex vivo permeation study. A statistically significant difference in the antifungal activity between the reference standard and F8 was observed. F8 demonstrated a 3.42-fold increase in ex vivo permeability through the goat ocular membrane compared to the econazole nitrate solution. Using econazole nitrate polymeric micelle as a drug delivery system is efficient and superior in overcoming ocular obstacles, and facilitating the appropriate administration of lipophilic medicines. Econazole ; Eye drop ; Drop (telecommunication) ; Micelle ; Nitrate ; Chemistry ; Critical micelle concentration ; Materials science ; Organic chemistry ; Ophthalmology ; Computer science ; Medicine ; Dermatology ; Aqueous solution Synthesis and properties of polymers