jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Connaire McCready | Khadija Asif | Rhys Blaney | José R. B. Gomes | Ashleigh J. Fletcher | Miguel Jorge
Source: Microporous and Mesoporous Materials (article, 2025-07-30)
Field: Chemistry — Inorganic Chemistry

Systematic assessment of generic force fields for CO2 adsorption in metal-organic frameworks To ensure that computational screening of porous materials, such as MOFs, for carbon capture yields accurate predictions, it is essential to carefully, and thoroughly, validate and test the underlying molecular models. Yet, such validation studies are extremely scarce in the literature, and the vast majority of comparisons between simulated and experimental adsorption isotherms do not realistically consider the inherent uncertainty in either or both methods. In this paper, we conduct a systematic assessment of simulation force fields by comparing them against ‘consensus’ experimental isotherms derived from a curated dataset of carbon dioxide adsorption measurements. Our estimate for the average uncertainty in experimental adsorption isotherms is ∼15%, while the average uncertainty arising from the choice of framework force field is ∼10%; these uncertainties are quite significant and should be considered explicitly when comparing simulations to experiments. Remarkably, we observed that generic force fields taken ‘off the shelf’ only yielded good predictions of experimental data for one out of five MOFs studied here – IRMOF-1. The observed discrepancies for Cu-BTC and Co-MOF-74 can be explained by the inability of standard force fields to accurately describe the specific interactions of CO2 with open metal sites. In contrast, the differences for UiO-66 can be rationalised by the presence of extensive defects in the MOF structure. However, the disagreement observed for MIL-47 has not been unequivocally explained, raising the need for more extensive experimental and simulation studies of this material. Based on these results, we provide concrete recommendations for future computational modelling studies of adsorption in MOFs. Metal-organic framework ; Adsorption ; Materials science ; Metal ; Chemical engineering ; Nanotechnology ; Chemistry ; Physical chemistry ; Metallurgy ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Phase Equilibria and Thermodynamics ; Carbon Dioxide Capture Technologies
Authors: Anant Babu Marahatta
Source: Advances in Materials Science and Engineering (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Raman Profile Assessments of Qualifying Variably Graphitized Carbon Materials for Exclusive Industrial Applications In material science and engineering, the carbons and carbon research works are the most triggering subjects of interest owing to their promising applicative aptitudes and functionalizing domains apparent mainly to the internal graphitic heterogeneity, percentage crystallinity (%C), and degree of graphitization (DOG); C‐configurations and graphene layouts; structural deformations and crystallographic defects; and crystallite sizes ( L a ) and growths. More importantly, the progressive changes in their internal phase transitions and transformations plus the dissimilar proportions of microstructural modifications and improvisations at various critical stages upon increasing subsequent metamorphoses and graphitization add more momentum to their day‐to‐day attention. In this contribution, the author assesses the same functionalizing assets existing differently in the dissimilarly carbonized and/or graphitized Toray industries manufactured carbon materials: activated carbon (AC) (MSC‐30, T = ∼700°C) and four types of carbon blacks (CBs) (CB1 (Toyotanso), T = ∼800°C, CB2 (EC‐300J); T = ∼1400°C, CB3 (DENKA); T = ∼2000°C, CB4 (TB‐3845); T &gt; 2500°C) through the genuine Raman spectroscopy means, and reports their applicative qualifications explicitly. Among the samples, the low temperature amorphous AC material is found to exhibit the poorest microstructural graphitic domains and therewith dependent applicative features compared to CBs and is found to possess contrasting configurations of the basic structural units (BSUs) to those of the latter and semigraphite and graphite. Within the members of the CBs, the disparate alignments of the BSUs and the predominant variations in the resulting functional domains are noticed. The in‐depth analyses of the intensity ratio ( I D / I G ) of each of their D‐ and G‐bands not only speculate their variable %C, %DOG, and defects quantity but also depict their contrasting morphological textures and basal plane and edge plane ratios. Tuinstra–Koenig formula computed crystallite size ( L a )and growths justify the superior functional qualifications of the CB4 ( L a = 9.2 nm) over the others along with verifying its weakly cross‐linked, compactly aligned yet highly parallel crystallite phase matrices. The author believes that this article presents a thorough Raman profile assessing schemes indispensable to probe the generic qualifications of a wide range of carbon materials efficacious in diverse industrial areas. Materials science ; Raman spectroscopy ; Carbon fibers ; Engineering physics ; Composite material ; Engineering ethics ; Nanotechnology ; Forensic engineering ; Optics Graphene research and applications ; Fiber-reinforced polymer composites ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Jun‐Hyeop Lee | Jong-Ho Moon | Yerin Shin | G. J. Hwang | Shinwoo Lee | Young Gyu Jeong
Source: Polymer Composites (article, 2025-01-10)
Field: Materials Science — Materials Chemistry

Fabrication and characterization of low dielectric nanocomposites based on thermotropic liquid crystalline polyester and octaphenyl‐polyhedral oligomeric silsesquioxane Abstract This study explores the effects of octaphenyl‐polyhedral oligomeric silsesquioxane (POSS) nanofillers on the structure and properties of thermotropic liquid crystalline polyester (TLCP) nanocomposites, focusing on their morphological, thermal, rheological, mechanical, hydrophobic, and dielectric behavior. Electron microscopic analyses confirmed the efficient dispersity of octaphenyl‐POSS in the TLCP matrix, while vibrational spectroscopy identified molecular interactions between the two components. X‐ray diffraction revealed thinner crystal formation and increased interchain distances of the TLCP matrix with higher POSS content. Thermal analysis showed that melt‐crystallization and glass transition temperatures increased with POSS loading, while the melting temperature decreased, indicating improved melt processability. Despite this, the nanocomposites retained excellent thermal stability. Rheological tests demonstrated non‐Newtonian shear‐thinning behavior, with increasing viscosity and elastic moduli as POSS content rose. Mechanical properties showed a slight decline in bending strength and elastic modulus, but the nanocomposites maintained adequate strength for engineering applications. Hydrophobicity improved, with water contact angles increasing from 77.4° to 90.8°. Notably, the dielectric constant of the nanocomposites decreased from 3.05 for neat TLCP to 2.78 for the nanocomposite with 20 wt% POSS. Overall, the octaphenyl‐POSS‐reinforced TLCP nanocomposites possess enhanced thermal, hydrophobic, and dielectric properties, making them promising materials for advanced printed circuit board materials in electronic and communication applications. Highlights Octaphenyl‐POSS improved thermal, hydrophobic, and dielectric properties of TLCP. SEM/EDS confirmed good POSS dispersion; minor agglomeration at high loadings. FT‐IR identified specific interactions between POSS and TLCP matrix. Higher POSS boosted T mc and T g , slightly reduced T m with thinner crystals. Enhanced hydrophobicity and low dielectric constant suit communication devices. Materials science ; Thermotropic crystal ; Silsesquioxane ; Composite material ; Characterization (materials science) ; Nanocomposite ; Fabrication ; Polyester ; Dielectric ; Liquid crystalline ; Polymer ; Nanotechnology Silicone and Siloxane Chemistry ; Synthesis and properties of polymers ; Polymer Nanocomposites and Properties
Authors: Marcin Staszuk | D. Pakuła | Magdalena Olszowska | A. Kloc-Ptaszna | Marek Szindler | Andrzej Wieczorek | R. Honysz | E. Jonda | Marcin Basiaga
Source: Materials (article, 2025-09-06)
Field: Materials Science — Materials Chemistry

Structure and Tribological Properties of TiN/DLC, CrN/DLC, TiAlCN/DLC, AlTiCN/DLC and AlCrTiN/DLC Hybrid Coatings on Tool Steel In view of the need to increase the durability of working tools exposed to intense friction, this study analysed hybrid coatings (TiAlCN, AlTiCN, AlCrTiN, TiN, CrN) with a DLC (Diamond-Like Carbon) layer, deposited using PVD (Physical Vapour Deposition) methods (arc evaporation and magnetron sputtering). The structural characteristics of the coatings were determined using SEM (Scanning Electron Microscope) and AFM (Atomic Force Microscope) microscopy, as well as Raman spectroscopy, which confirmed the compact structure and amorphous nature of the DLC layer. Tribological tests were performed using a ball-on-disc test, revealing that DLC hybrid coatings significantly reduce the coefficient of friction (stabilisation in the range of 0.10 to 0.14 due to DLC graphitisation), limiting tool wear even under increased load. The SEM-EDS (Scanning Electron Microscope-Energy Dispersive Spectroscopy) microscopic examination revealed that the dominant wear mechanisms are abrasive and adhesive damage, and the AlCrTiN/DLC system is characterised by low wear and high adhesion (L<sub>c</sub> = 10<sup>5</sup> N), making it the optimal configuration for the given loads. Microhardness tests showed that high hardness does not always automatically translate into increased wear resistance (e.g., the AlTiCN coating with 4220 HV showed the highest wear), while coating systems with moderate hardness (TiAlCN/DLC, CrN/DLC) achieved very low wear values (~0.17 × 10<sup>-5</sup> mm<sup>3</sup>/Nm), which highlights the importance of synergy between the hardness of the sublayer and the low friction of DLC in the design of protective coatings. Tribology ; Abrasive ; Coating ; Tool steel ; Indentation hardness ; Durability ; Evaporation ; Amorphous solid ; Raman spectroscopy Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; Tribology and Wear Analysis
Authors: Xiaopeng Li | Hiroshi Yao | Yue Zhao | Bo Yuan | Jin Zhai | Liqing Li | Heguo Li | Xiaofeng Li
Source: Frontiers in Materials (article, 2025-11-20)
Field: Materials Science — Materials Chemistry

Polymer-based nuclear radiation shielding materials: state-of-the-art and emerging trends for engineering applications The continuous advancement of science and technology has led to the widespread application of nuclear technology across a diverse spectrum of fields, including scientific research, industrial processes, and particularly the medical domain for diagnostics and therapeutics. This proliferation, while beneficial, necessitates stringent protective measures for personnel who may be exposed to various forms of ionizing radiation, such as X-rays, γ-rays, and neutrons. In this context, polymer-based composite materials have emerged as a pivotal class of shielding solutions. These materials are typically fabricated by incorporating functional fillers—containing elements with high atomic numbers for photon attenuation or neutron-absorbing isotopes—into a continuous polymer matrix. This design strategy synergizes the processability and lightweight nature of polymers with the superior radiation shielding efficacy of the dispersed fillers, thereby offering robust and adaptable protection for individuals in nuclear-related occupations. This paper provides a comprehensive analysis of this material system. It begins by elucidating the fundamental attenuation and shielding mechanisms that govern the interaction of radiation with matter, establishing the theoretical foundation for material design. Subsequently, the paper offers a detailed review of the development history and recent research progress in polymer-based radiation shielding, tracing its evolution from conventional lead-impregnated rubbers to modern nanocomposites. The current research status of various material types is systematically summarized, highlighting technical achievements and innovative breakthroughs, such as the use of multi-layered structures or hybrid fillers. Furthermore, the paper analyzes the critical selection criteria for polymer matrices, considering factors like radiation resistance, thermal stability, and mechanical properties. Finally, it synthesizes the key challenges that remain to be addressed in current materials and provides a forward-looking perspective on future development directions, aiming to guide subsequent research and development efforts in this critical field. Electromagnetic shielding ; Radiation shielding ; Domain (mathematical analysis) ; Attenuation ; Lead (geology) Radiation Shielding Materials Analysis ; Polymer Nanocomposite Synthesis and Irradiation ; Radiation Therapy and Dosimetry
Authors: Juliana Sally Renner | K. Anane-Fenin | S. Y. N. Sarpong | Felix Menu | Charles Oppon | Charles Benjamin Essuman | L. Atepor
Source: African Journal Of Applied Research (article, 2025-05-01)
Field: Materials Science — Polymers and Plastics

Fire Behaviour and Flame-Retardant Mechanisms of Natural Fibre-Reinforced Composites in Sustainable Building Materials: A Case Study in Ghana Purpose: The global trend of implementing natural fibre-reinforced composites as sustainable building materials has led to a keen focus on their fire behaviour and flame-retardant processes. Understanding the mechanism by which these flame retardants work is crucial for optimising their use and achieving adequate fire protection. Design/Methodology/Approach: This paper comprehensively reviews and highlights the fire behaviour of natural fibre-reinforced composites and how flame retardants can enhance their fire resistance. The study adopted a structured review strategy using electronic databases, including Scopus, Web of Science, ScienceDirect, and SpringLink. The 63 articles used were published between 2005 and 2024. This study used thematic analysis to examine recurring ideas and concepts within the texts. Data was coded using NVivo software to manage and categorise emerging themes. Findings: However, the challenges of these materials are their inherent to fire. The findings underscore the importance of selecting appropriate flame retardants and optimising their concentrations to achieve the desired balance between fire safety and material performance. Research Limitation: This study used fire-resistant materials and strategies to minimise the thermal impacts on natural fibre reinforced by composites as a sustainable building material in Ghana. Practical implication: The insights gained from this research can inform future strategies for enhancing the fire performance of natural fibre-reinforced composites, contributing to safer and more sustainable construction practices. Social Implication: This study will promote and highlight the prospects of using composite-reinforce natural fibres as an alternative building material, offering significant environmental benefits in Ghana and other developing countries. Originality/ Value: This paper is designed to comprehensively analyse and review the thermal characteristics of natural fibre-reinforced composites. Fire retardant ; Composite material ; Materials science Natural Fiber Reinforced Composites
Authors: Edyta Małachowska
Source: Applied Sciences (article, 2025-01-17)
Field: Materials Science — Biomaterials

Impact of Retention Agents on Functional Properties of Recycled Paper in Sustainable Manufacturing The proper dosing and optimization of retention additives are necessary to ensure the desired benefits without compromising other aspects of the paper manufacturing process. In this study, the effects of a cationic polyelectrolyte based on acrylamide and a cationic derivative of acrylic acid on the different properties of paper containing recycled fibers were investigated. The structural and tensile properties were examined through various analyses to determine the optimal dosage of the retention additive. The results obtained indicate that while the retention agent can enhance papermaking efficiency by improving retention, drainage, and sheet formation, it also negatively impacts the tensile strength and surface smoothness of the recycled paper. This complexity highlights the importance of a balanced approach in optimizing retention aid dosages. Determining the optimum dosage of such an agent requires multiple trials and analyses with varying dosages. This review aims to offer a background for engineers seeking to enhance the competitiveness and reduce production costs of their paper products, as well as for researchers striving to surpass the existing standards and achieve innovative outcomes. Business Advanced Cellulose Research Studies ; Recycling and Waste Management Techniques ; Material Properties and Processing
Authors: Mohammad Reza Hajinezhad | Mahmood Barani | Saman Sargazi
Source: Discover Nano (article, 2025-08-14)
Field: Materials Science — Materials Chemistry

Histopathological and biochemical profiling of Carfilzomib-loaded Fe–Co MOFs In recent years, new medications like proteasome inhibitors (PIs) have significantly improved cancer patients' response rate and overall survival. Carfilzomib (CFZ), a second-generation proteasome inhibitor, has shown promising results in clinical trials for treating multiple myeloma patients. In the current study, a Fe-Co metal-organic framework (MOF) was developed as a drug delivery system for targeted therapy of cancer cells. CFZ-loaded Fe-Co MOFs were synthesized and characterized using DLS, VSM, SEM-EDS, and BET analyses. The in vivo effects of CFZ-loaded Fe-Co MOFs were compared with standard drugs using a male Wistar rat model. Based on the results, DLS revealed a polydisperse size distribution, while VSM showed strong magnetic properties with 20 emu/g saturation magnetization. SEM-EDS confirmed a well-defined crystalline structure with uniform elemental distribution, and BET analysis indicated a mesoporous structure with a surface area of 84.984 m<sup>2</sup>/g. The MOFs demonstrated a high drug loading efficiency of 74.86% and a controlled release profile, with an initial burst followed by sustained release. When administered intravenously to rats, free CFZ at doses of 0.4 mg/kg and 0.8 mg/kg led to significant increases in serum liver enzymes, kidney function markers, and liver malondialdehyde content. Furthermore, high doses of CFZ-loaded Fe-Co MOFs caused significant histopathological changes in the rats. These findings provide a basis for further research on using Fe-Co MOFs as carriers of proteasome inhibitors like CFZ for targeted drug delivery. Carfilzomib ; Profiling (computer programming) ; Chemistry ; Medicine ; Computer science ; Internal medicine ; Multiple myeloma ; Operating system Advanced Nanomaterials in Catalysis ; MXene and MAX Phase Materials ; Phagocytosis and Immune Regulation
Authors: Hossein Mohammadi | Sepideh Etemadifar | Mohammad Salmani Mobarakeh | Salmia Beddu | Mona Ebadi | Muhammad Rahimi Yusop | Mohsen Safaei
Source: BMC Oral Health (article, 2025-10-03)
Field: Materials Science — Materials Chemistry

Fabrication of chitosan-based nanocomposites reinforced with zeolite and gold nanoparticles for enhanced bactericidal efficiency The development of novel antibacterial biomaterials is urgently needed to address infection, which is a key global issue that threatens human health. For this purpose, polymer-based nanocomposites augmented with nanoparticles have drawn attention as effective materials for antibacterial goals, offering bactericidal effectiveness and durability. This study presents a novel chitosan-based polymer nanocomposite augmented with zeolite and gold (Au) nanoparticles. The nanocomposite was prepared via a direct synthesis method. A thorough structural and morphological characterization was conducted on the nanocomposite. The findings demonstrated the interactions between the components and, in turn, the successful preparation of the nanocomposite. The bactericidal efficiency of the synthesized samples was assessed through the number of colony-forming units per millimetre (CFU/ml). The results confirmed the bactericidal activity of the synthesized samples against S. mutans. The samples synthesized in experiment 7 (chitosan 6 mg/ml, zeolite 3 mg/ml and Au 4.5 mg/ml) presented the lowest survival rate of S. mutans bacteria (0.24 log10 CFU/ml). Analysis of variance (ANOVA) revealed a contribution percentage of 51.28% for Au nanoparticles, which shows that Au nanoparticles contributed the most to the antibacterial performance of the nanocomposite. This was followed by 24.32% and 16.84% for chitosan and zeolite, respectively. The interaction effects further verified that the combination of third-level Au nanoparticles and chitosan had the most synergistic effects, which led to a 23.29% reduction in the survival rate of S.mutans. Overall, this nanocomposite holds significant potential in dental applications as an antibacterial agent. Nonetheless, toxicology assessments in vitro and in vivo are warranted, ensuring their biocompatibility before their clinical application. Nanocomposite ; Biocompatibility ; Chitosan ; Antibacterial activity ; Zeolite ; Nanoparticle ; Colloidal gold Nanoparticles: synthesis and applications ; Scientific and Engineering Research Topics ; Dental materials and restorations
Authors: Michio Murata | Masayuki Satake | Nobuaki Matsumori
Source: Proceedings of the Japan Academy Series B (review, 2025-03-30)
Field: Chemistry — Spectroscopy

Conformational dynamics and molecular interactions of natural products: unveiling functional structures in biological membranes Structural studies of natural products have been a driving force in the development of organic chemistry throughout its long history, especially in the early years. Recently, structure determination based on new concepts has also gained momentum. In this review we will mainly discuss the functional structures of natural products that account for the mechanisms of action largely from our studies. The topics include marine natural products, amphidinols, and ladder-shaped polyether compounds, which are known as potent antifungal agents and important marine biotoxins, respectively. Nuclear magnetic resonance studies for determining the stereochemistry of amphidinol 3 and its conformation in lipid-bilayer membranes will be presented in detail. Membrane ; Natural (archaeology) ; Molecular dynamics ; Dynamics (music) ; Chemistry ; Biophysics ; Computational chemistry ; Biology ; Physics ; Biochemistry Molecular spectroscopy and chirality