jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ashutosh Kumar Maurya | Vít P | Ashish Kumar Maurya | D. Prabha | Mariyam Razana | Rajendra Pilankatta | Jordi Muntané | V.B. Sameer Kumar
Source: Preprints.org (preprint, 2025-10-30)
Field: Materials Science — Biomaterials

Translational Nanotechnology in Oncology: Integrating Nanoscale Innovation into Precision Cancer Diagnosis and Therapy Cancer remains one of the most formidable challenges in global health, characterized by immense biological complexity, heterogeneity, and resistance to conventional therapies. Despite significant advances in molecular biology and immuno-oncology, limitations in early detection, targeted delivery, and therapeutic precision continue to hinder effective management. Over the past two decades, nanotechnology has emerged as a transformative platform, offering novel strategies for both cancer diagnostics and treatment. Engineered nanomaterials—ranging from liposomes and polymeric nanoparticles to quantum dots and metallic nanostructures—enable precise tumor targeting, enhanced imaging resolution, and controlled therapeutic release. In diagnostics, nanoscale biosensors and imaging probes have revolutionized the sensitivity and specificity of biomarker detection and visualization, while in therapeutics, nanocarriers have minimized systemic toxicity and improved pharmacokinetics. Recent innovations, including smart and stimuli-responsive nanoplatforms, nanorobotics, and integrated “theranostic” systems, are reshaping personalized cancer care. However, translational hurdles persist, particularly in large-scale manufacturing, biosafety, and regulatory validation. This review critically examines the evolution of nanotechnology in oncology, emphasizing current applications, clinical progress, and future prospects toward achieving precision nanomedicine in cancer diagnosis and therapy. Nanomedicine ; Nanocarriers ; Precision medicine ; Cancer therapy ; Nanosensor ; Cancer ; Personalized medicine ; Transformative learning ; Cancer biomarkers Nanoparticle-Based Drug Delivery ; Advanced biosensing and bioanalysis techniques ; Nanoplatforms for cancer theranostics
Authors: Mai S. A. Hussien | Sally E. Abu‐Risha | Ebtessam A. Essa | Gamal M. El Maghraby | Shimaa M. Ashmawy
Source: Journal of Pharmaceutical Innovation (article, 2025-10-01)
Field: Materials Science — Materials Chemistry

Enhancement of Lurasidone Hydrochloride Dissolution and Pharmacodynamic Properties Via Co-crystal and Eutectic Formation Abstract Purpose Lurasidone hydrochloride (HCl) is an atypical antipsychotic used for bipolar depression. However, as a Biopharmaceutics Classification System (BCS) Class II drug, it has low solubility, leading to limited oral bioavailability. This study aimed to enhance the dissolution rate and bioavailability of lurasidone HCl by modifying its crystalline structure through co-processing with weak acidic compounds, namely citric acid and nicotinic acid. Methods Lurasidone HCl was co-processed with excipients using the wet co-grinding technique at different molar ratios. The prepared formulations were characterized by differential scanning calorimetry (DSC), Fourier-transform infrared spectroscopy (FTIR), and X-ray powder diffraction (XRD) to investigate solid-state modifications. Dissolution studies were conducted to evaluate the impact of co-processing on drug release. The optimum ratio for each co-former was selected for in vivo assessment of oral bioavailability using the forced swim test (FST) to evaluate antidepressant activity. Results DSC, FTIR, and XRD confirmed the formation of a lurasidone HCl-citric acid co-crystal, while a eutectic mixture was proposed for lurasidone HCl-nicotinic acid formulations. Dissolution studies demonstrated a two-fold increase in dissolution efficiency compared to unprocessed lurasidone HCl. FST evaluation showed increased immobility durations of 1.7-fold for raw lurasidone HCl, 2.9-fold for the marketed product (Elbaluran ® ), 2.19-fold for the co-crystal formulation (F3), and 3.08-fold for the eutectic mixture formulation (F7), respectively. Conclusion Citric acid and nicotinic acid effectively enhanced lurasidone HCl dissolution and bioavailability through co-crystallization and eutectic formation, respectively, offering a promising approach for optimizing its therapeutic efficacy. Lurasidone ; Bioavailability ; Dissolution ; Differential scanning calorimetry ; Citric acid ; Solubility ; Dissolution testing ; Eutectic system Crystallization and Solubility Studies ; Drug Solubulity and Delivery Systems ; Crystallography and molecular interactions
Authors: Ali Al Nasser | Hifsa Khurshid | Savıour A. Umoren
Source:  (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

Nitrogen-Doped Carbon Dots from Pomegranate Peels as Sustainable Corrosion Inhibitors for Carbon Steel in Acidic Medium Carbon dots from pomegranate-peel waste (PPCDs) and their N-doped counterparts (N-PPCDs) were hydrothermally synthesized and tested as corrosion inhibitors for carbon steel in 5 wt % HCl. Electrochemical (PDP, LPR, EIS) and weight-loss measurements, supported by surface imaging (SEM, AFM, and optical profilometry), showed inhibition efficiencies rising with concentration and peaking at 200 ppm. At this dose, PDP gave 70 % IE for PPCDs and 80 % for N-PPCDs; Rp increased from 52 Ω cm² (blank) to 151 Ω cm² (PPCDs) and 217 Ω cm² (N-PPCDs). N-PPCDs left the steel far smoother (Ra = 1.1 nm) than either PPCDs (2.4 nm) or the uninhibited surface (68 nm). Nitrogen doping enhanced adsorption and electron donation, making N-PPCDs a highly effective, sustainable corrosion inhibitor for acidic environments. Carbon steel ; Corrosion ; Adsorption ; Carbon fibers ; Electrochemistry ; Nitrogen Corrosion Behavior and Inhibition ; Layered Double Hydroxides Synthesis and Applications ; Concrete Corrosion and Durability
Authors: Joshua S. Roys | Nicholas D. Stucchi | Jennifer M. O’Brien | Adam D. Hill | Ryan D. Brown
Source: Langmuir (article, 2025-02-04)
Field: Materials Science — Materials Chemistry

Water Transport Dynamics and Kinetic Equilibria in Nanoblisters at the Graphene–Mica Interface Nanoscale reduced volumes with novel properties can be produced from 2D materials like graphene. Mild thermal annealing imposes vast and varied amounts of water intercalation into the graphene-mica interface, resulting in the formation of nanoblisters and impacting the local environment for applications such as reactions confined at the solid-solid interface. Atomic force microscopy imaging (AFM) and micro-Fourier transform infrared (micro-FTIR) spectroscopy characterization after 60-120 °C anneals revealed large volumes of water readily intercalate into graphene-mica nanoblisters, elucidating water transport behavior under mild reaction conditions. The inflation and deflation of graphene nanoblisters throughout the annealing process is attributed to the contraction of the graphene capping layer upon cooling from the annealing temperature, due to the independence of nanoblister aspect ratios from nanoblister volume or surface area. The intercalated water volume was estimated by the distended volumes of each nanoblister and exhibit an equilibrium trend established after 2 h of annealing. This water equilibrium occurs at a variety of temperatures, but higher temperatures favor graphene contraction and distention to accommodate larger volumes of water. Nanoblister volumes are set during the cooling process, indicating a kinetic trapping effect that can influence physical properties and reactivity for all systems confined at the graphene-mica interface. Mica ; Kinetic energy ; Graphene ; Chemical physics ; Interface (matter) ; Dynamics (music) ; Molecular dynamics ; Chemistry ; Chemical engineering ; Materials science ; Nanotechnology ; Physical chemistry ; Aqueous solution ; Computational chemistry ; Physics ; Classical mechanics Graphene research and applications ; Nanopore and Nanochannel Transport Studies ; Membrane Separation Technologies
Authors: Ecem Torun | Ali Yaraş | Bilal DEMİREL | Bilal Kurşuncu
Source: Bitlis Eren Üniversitesi Fen Bilimleri Dergisi (article, 2025-12-31)
Field: Materials Science — Polymers and Plastics

Statistical Analysis of Physico-Mechanical Properties and Electrical Conductivity of High Density Polyethylene Composites Polymer composites are widely employed in engineering and industrial applications owing to their tunable properties, lightweight structure, and enhanced performance achieved through the incorporation of fillers and additives. High-density polyethylene (HDPE) composites are of particular interest due to their chemical resistance and mechanical strength; however, their non-polar nature often results in weak interfacial bonding with polar additives. This challenge highlights the need for systematic investigations of filler-matrix interactions. This study examines the mechanical and electrical performance of HDPE-based composites incorporating calcite, graphite, ethyl vinyl acetate (EVA), elastomer, and crosslinker. The significance of this work lies in its multi-factorial approach, which evaluates the synergistic effects of multiple additives rather than relying on single-variable analyses. A total of twenty-six HDPE composite samples were fabricated using extrusion and injection molding processes designed through a statistical experimental plan. Samples were characterized by tensile strength, hardness, and electrical conductivity tests, alongside surface morphology analyses (SEM-EDS). Statistical evaluation was performed using analysis of variance (ANOVA) and response surface methodology (RSM) to determine the significance of parameters and their interactions. Results revealed that yield strength was best explained by the second-order model (quadratic), hardness by the first-order model (linear), while electrical conductivity did not fit the tested models. SEM-EDS further indicated poor dispersion and weak interfacial bonding between the HDPE matrix and additives. In conclusion, the findings emphasize the critical influence of additive type and proportion on the performance of HDPE composites. High-density polyethylene ; Ultimate tensile strength ; Electrical resistivity and conductivity ; Composite number ; Extrusion ; Dispersion (optics) ; Polyethylene ; Molding (decorative) ; Response surface methodology Polymer crystallization and properties ; Natural Fiber Reinforced Composites ; Thermal properties of materials
Authors: Victor V. Volkov | Carole C. Perry | Riccardo Chelli
Source: Molecules (article, 2025-03-26)
Field: Chemistry — Inorganic Chemistry

Binding Zinc and Oxo-Vanadium Insulin-Mimetic Complexes to Phosphatase Enzymes: Structure, Electronics and Implications We explore the structural and electronic properties of representative insulin-mimetic oxovanadium and zinc complexes as computed in vacuum, in water clusters and upon binding to PTEN and PTP1B phosphatases. Albeit diverse, the enzymes' active sites represent evolutionary variant choices of the same type of biochemistry. Though different in respect to covalency and the orbital nature of bonding, theory predicts comparable ionic radii, bond lengths and square pyramidal coordination for the considered vanadyl and zinc systems when in an aqueous environment. Employing docking, DFT and quantum mechanics/molecular mechanics methods, we address possible polar interactions in the protein environments and compute infrared/Raman modes and optical electronic properties, which may be suitable for the structural analysis of the specific chemical moieties in binding studies. Accounting for how protein embedding may alter the electronic states of metal centres, we discuss artificial intelligence-assisted protein field engineering to assist biomedical and quantum information applications. Zinc ; Molecular mechanics ; Vanadium ; Chemistry ; Electronic structure ; Raman spectroscopy ; Ionic bonding ; Computational chemistry ; Density functional theory ; Crystallography ; Chemical physics ; Materials science ; Molecular dynamics ; Physics ; Quantum mechanics ; Inorganic chemistry ; Ion ; Organic chemistry Vanadium and Halogenation Chemistry ; Metal-Catalyzed Oxygenation Mechanisms ; Metalloenzymes and iron-sulfur proteins
Authors: Haonan Chen | Takahiko Miyazaki | Kyaw Thu
Source: Evergreen (article, 2025-03-01)
Field: Chemistry — Inorganic Chemistry

Comprehensive Kinetics Investigation of Methane Adsorption in MOF-5: Insights from Molecular Dynamics With the advancement of porous materials, physical adsorption has found extensive applications in environmental and energy-related fields.However, capturing the detailed adsorption process through experiments remains challenging, and comprehensive studies of adsorption kinetics using molecular simulations are still limited.This study employs molecular dynamics simulations to investigate methane adsorption in MOF-5 across temperatures (200 K, 270 K, 300 K) and pressures (5-50 bar).Equilibrium adsorption uptake agrees well with experimental data, where the mean relative error is less than 6 %, validating the simulation approach.Adsorption energy and self-diffusion coefficients reveal the saturation of high-energy sites at low pressure and the transition of methane to a supercritical state with reduced mobility at higher densities.Adsorption dynamics curves, fitted with Sultan's model, generally match the simulations but give higher initial value in high-pressure stages, reflecting model limitations, where the root mean square is around 0.1-0.3.Correlation analysis highlights the relationships among fitting parameters and equilibrium adsorption properties.Radial distribution functions reveal structural transitions, including multilayer adsorption and phase tendencies influenced by temperature and pressure.This comprehensive study demonstrates the effectiveness of molecular dynamics in modeling adsorption processes, offering insights into equilibrium properties, kinetics, and phase behavior, and providing a robust framework for future adsorption research. Kinetics ; Methane ; Adsorption ; Molecular dynamics ; Dynamics (music) ; Materials science ; Chemical engineering ; Chemistry ; Chemical physics ; Physical chemistry ; Computational chemistry ; Organic chemistry ; Physics ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Phase Equilibria and Thermodynamics ; Catalytic Processes in Materials Science
Authors: Peng Jin | Qiang Yao | Weihong Cao | Jinhao Sun | Yueying Zhao
Source: Polymers (article, 2025-05-05)
Field: Materials Science — Polymers and Plastics

Effects of Organophosphorus Flame Retardants on the Dissipation Factor of Flame-Retardant Polymers To understand the effect of the hydroxyl group and processing temperatures on dielectric losses of flame retardants and flame-retardant polymers, the performance difference between 6-methyldibenzo[c,e][1,2]oxaphosphinine 6-oxide (DOPO-Me) and 6-(hydroxymethyl)dibenzo[c,e][1,2]oxaphosphinine 6-oxide (DOPO-HM) has been investigated, respectively, in non-polar and polar polymers at 7-20 GHz. DOPO-HM and DOPO-Me differ by only one OH group. The former demonstrates a lower dissipation factor (Df) than the latter, owing to hydrogen bonds. In polystyrene and crosslinked polyphenylene oxide, both flame retardants increase a dielectric loss of flame-retardant polymers, with DOPO-HM being less detrimental because of its higher crystallizability and lower plasticization. In polar poly(methyl methacrylate) (PMMA), conformational changes in PMMA main chains caused by flame retardants and high processing temperatures lead to an early Df drop of PMMA at low loadings of the flame retardants. At high loadings, a change in the physical form of flame retardants from a primitive crystalline state to an amorphous state increases a dielectric loss of flame retardant PMMA, with DOPO-HM resulting in a slightly higher dielectric loss than DOPO-Me. These results prove that the effect of a hydroxyl group in organophosphorus structures on the dielectric loss of flame-retardant polymers is crucially dependent on its interaction with the polymer matrix. Fire retardant ; Materials science ; Polymer ; Polystyrene ; Dielectric loss ; Dielectric ; Polymer chemistry ; Methacrylate ; Dissipation factor ; Plasticizer ; Amorphous solid ; Chemical engineering ; Composite material ; Organic chemistry ; Chemistry ; Polymerization Flame retardant materials and properties ; Synthesis and properties of polymers ; Electromagnetic wave absorption materials
Authors: Nighat Mumtaz | Yanchun Li | Ramón Artiaga | Qian Guo | Amina Mumtaz
Source: Journal of Thermal Analysis and Calorimetry (article, 2025-06-09)
Field: Materials Science — Materials Chemistry

Effects of Mg(OH)2 and MWCNTs on the thermal degradation kinetics of LLDPE in nitrogen: part B—non-isothermal tests Abstract A major challenge in polymer composite research is accurately predicting thermal degradation behavior under different heating conditions while effectively distinguishing primary polymer decomposition from filler-related mass loss. This study introduces a novel approach by employing a logistic derivative function fitting method, which allows for the clear separation of magnesium hydroxide (MH) dehydration from the main degradation of linear low-density polyethylene (LLDPE). Understanding the thermal stability of LLDPE composites is crucial for enhancing fire safety and long-term durability in industrial applications. This study investigates the effect of MH and multi-walled carbon nanotubes (MWCNTs) on the thermal degradation of LLDPE under a nitrogen atmosphere, using non-isothermal thermogravimetric analysis (TGA). Pure LLDPE (PE), LLDPE/MH (mPE), and LLDPE/MH/MWCNTs (mcPE) composites were tested at four heating rates (5, 10, 15, and 20 K min –1 ). The degradation kinetics were analyzed using ASTM E698 and Ozawa–Flynn–Wall classical methods, alongside a logistic-based model that enhances the accuracy of degradation predictions. The results revealed that while the main degradation process of LLDPE remains largely unchanged, secondary degradation reactions were effectively suppressed by the fillers. Additionally, the logistic model allowed for accurate estimation of degradation behavior at untested heating rates. This methodology provides a powerful tool for optimizing polymer composite formulations, particularly in cable insulation and fire-retardant coatings, where enhanced thermal stability is essential for safety and material longevity. Kinetics ; Linear low-density polyethylene ; Isothermal process ; Degradation (telecommunications) ; Nitrogen ; Thermal ; Materials science ; Chemistry ; Thermal analysis ; Chemical engineering ; Polymer chemistry ; Thermodynamics ; Organic chemistry ; Composite material ; Polymer ; Physics Thermal and Kinetic Analysis ; Polymer Nanocomposites and Properties ; Polymer Science and PVC
Authors: Fabio Rivadeneira | Sandra Esperanza Nope-Rodríguez | Martha Isabel Páez-Melo
Source:  (preprint, 2025-05-24)
Field: Chemistry — Analytical Chemistry

Hyperspectral analysis for automated quantification of total phosphorus in enriched soil samples A system for automatic quantification of total phosphorus (TP) through hyperspectral analysis in soil samples enriched with phosphorus fertilizer (P2O5) is presented. The acquisition protocol was described in (Rivadeneira-Bolaños et al. 2023) and involved the design, development, and construction of a platform on which the capture device (Bayspec OCI-F camera) was installed. The design and construction of a lighting system ensured adequate frequency response in the visible (VIS) and near-infrared (NIR) regions, covering the spectral range of 420 to 1000 nm, and the preparation of 152 soil samples enriched with different amounts of phosphorus. From the hyperspectral images (HIS), the spectral response of the soil samples was obtained. The data obtained were divided into two sets, 80% for training and 20% for validation. To quantify the total phosphorus content (TP), partial least squares regression (PLS) was applied to the spectral response, and through the analysis of Variable Importance in Projection (VIP) coefficients, the number of bands was reduced from 145 to 78. Subsequently, a feed-forward artificial neural network (ANN) was trained to estimate the TP content in a new sample based on the spectral response of lower dimensionality. The proposed system demonstrated a coefficient of determination (R2) of 0.99401, a predictive residual deviation (RPD) of 9.1, and a performance-to-interquartile range ratio (RPIQ) of 13.9; values indicating a good fit of the data. Additionally, the system achieved a mean absolute percentage error (MAPE) of 12.1% and 7426 ppm in the root mean square error (RMSE), suggesting a reliable estimation of TP. Hyperspectral imaging ; Phosphorus ; Environmental science ; Soil test ; Remote sensing ; Soil science ; Mathematics ; Chemistry ; Geology ; Soil water Spectroscopy and Chemometric Analyses
Authors: Roja Rahmani | Alexander P. Lyubartsev
Source: Research Square (preprint, 2025-05-14)
Field: Materials Science — Biomaterials

Uncovering Sequence Effects in Titanium Binding Peptides Adsorption on TiO₂: A Molecular Dynamics Study Molecular dynamics ; Sequence (biology) ; Adsorption ; Titanium ; Chemistry ; Dynamics (music) ; Biophysics ; Computational biology ; Computational chemistry ; Biochemistry ; Physical chemistry ; Biology ; Physics ; Organic chemistry Diatoms and Algae Research ; Machine Learning in Materials Science
Authors: Fabio Rivadeneira | Sandra Esperanza Nope-Rodríguez | Martha Isabel Páez-Melo
Source:  (preprint, 2025-05-24)
Field: Chemistry — Analytical Chemistry

Hyperspectral analysis for automated quantification of total phosphorus in enriched soil samples A system for automatic quantification of total phosphorus (TP) through hyperspectral analysis in soil samples enriched with phosphorus fertilizer (P2O5) is presented. The acquisition protocol was described in (Rivadeneira-Bolaños et al. 2023) and involved the design, development, and construction of a platform on which the capture device (Bayspec OCI-F camera) was installed. The design and construction of a lighting system ensured adequate frequency response in the visible (VIS) and near-infrared (NIR) regions, covering the spectral range of 420 to 1000 nm, and the preparation of 152 soil samples enriched with different amounts of phosphorus. From the hyperspectral images (HIS), the spectral response of the soil samples was obtained. The data obtained were divided into two sets, 80% for training and 20% for validation. To quantify the total phosphorus content (TP), partial least squares regression (PLS) was applied to the spectral response, and through the analysis of Variable Importance in Projection (VIP) coefficients, the number of bands was reduced from 145 to 78. Subsequently, a feed-forward artificial neural network (ANN) was trained to estimate the TP content in a new sample based on the spectral response of lower dimensionality. The proposed system demonstrated a coefficient of determination (R2) of 0.99401, a predictive residual deviation (RPD) of 9.1, and a performance-to-interquartile range ratio (RPIQ) of 13.9; values indicating a good fit of the data. Additionally, the system achieved a mean absolute percentage error (MAPE) of 12.1% and 7426 ppm in the root mean square error (RMSE), suggesting a reliable estimation of TP. Hyperspectral imaging ; Environmental science ; Phosphorus ; Remote sensing ; Soil test ; Environmental chemistry ; Chemistry ; Soil science ; Geology ; Soil water Spectroscopy and Chemometric Analyses