jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Thomas Kress | Melinda J. Duer
Source: Communications Chemistry (article, 2025-03-22)
Field: Chemistry — Spectroscopy

Interface-edited solid-state NMR to study cell interfaces Cell membrane interfaces, including the glycocalyx, play a crucial role in regulating signaling and molecular interactions, yet their molecular composition remains challenging to study in intact cells. Existing techniques often require extensive sample preparation or lack specificity for probing interfacial components directly. Here, we introduce a solid-state nuclear magnetic resonance (ssNMR) tool to fingerprint the molecular structure of the cell glycocalyx in intact cells within their native environment, offering insights relevant to drug delivery, tissue engineering, and biomedical research. Building on Goldman-Shen cross-polarization (CP) experiments, which exploit proton spin diffusion to generate <sup>13</sup>C spectra near cell membranes, our enhanced approach provides spectral information from the membrane interface and its surroundings, probing a region up to 10 nm. Using interface-edited CP (1D) and PDSD (2D) spectra, we demonstrate spectral fingerprints of the mammalian cell glycocalyx. This method opens new avenues for studying cell interfaces in a dehydrated yet native-like state, preserving membrane composition and advancing structural biology. Glycocalyx ; Solid-state nuclear magnetic resonance ; Membrane ; Cell membrane ; Cell ; Interface (matter) ; Chemistry ; Nanotechnology ; Biophysics ; Materials science ; Nuclear magnetic resonance ; Molecule ; Biology ; Physics ; Biochemistry Advanced NMR Techniques and Applications ; NMR spectroscopy and applications ; Electron Spin Resonance Studies
Authors: Ofoma Echezona Okwuchukwu | Ekpunobi Uche Eunice | Eno Anietie Moses | Okeke Abuchi Princewill
Source: Asian Journal of Applied Chemistry Research (article, 2025-01-07)
Field: Chemistry — Organic Chemistry

Copper Ion Adsorption in Waste Water Using Silver Metal Nanocomposite from Avocado Pear Seed This study investigates the adsorption potential of silver nanocomposite synthesized from avocado pear seed for the removal of copper (II) ions from aqueous solutions. The agro waste underwent treatment processes such as chemical, physical and hydrothermal synthesis giving rise to a nanocomposite with an enhanced surface area, structure and functional groups. In the investigation of the adsorption capacity of copper (II) ions, numerous factors were examined, including pH, concentration, dose, temperature, and contact time. Atomic Absorption Spectroscopy (AAS) was used to investigate the equilibrium kinetics and thermodynamics for the adsorption. The ability of copper ion uptake by the nanocomposite was examined under the characterization study of FTIR, SEM, and XRD. Langmuir and Freundlich adsorption models were employed to the experimental data and the goodness of their fit for adsorption was compared. It was determined that the Langmuir adsorption model provided a better fit compared to the Freundlich model. PEAR ; Copper ; Adsorption ; Nanocomposite ; Metal ; Wastewater ; Materials science ; Metal ions in aqueous solution ; Metallurgy ; Inorganic chemistry ; Chemistry ; Environmental engineering ; Horticulture ; Environmental science ; Composite material ; Organic chemistry ; Biology Nanomaterials for catalytic reactions ; Nanotechnology research and applications
Authors: Khalil Oukebdane | Abdelkader Miraoui Miraoui | Fatima Zahra Benhachem | Souad Feddane | Feriel Ghaitri | Yasmine Benmansour | Zeyneb Sefrou
Source: Analytical Methods in Environmental Chemistry Journal (article, 2025-12-01)
Field: Chemistry — Inorganic Chemistry

Removal and determination of thorium (IV) ions based on organophosphonic acid/TBP-modified Amberlite XAD-16 by UV-visible analysis: Equilibrium, kinetic, and thermodynamic studies The performance of solvent-impregnated resin (SIR) technology for extracting pollutants from aqueous solutions has been extensively studied by impregnating macroporous copolymers with organophosphorus extractants. In this study, the adsorption of thorium by XAD-16 resin beads impregnated with (1-Hydroxy-1-phosphonohexadecyl) phosphonic acid/Tributyl phosphate (TBP) as an organophosphorus compound was examined and optimized as a function of pH, equilibrium time, temperature, initial Th (IV) concentration, and ionic strength of the aqueous phase. The validated UV-Visible spectroscopic method for thorium quantification demonstrated high linearity, precision, and accuracy, with an LOD of 0.044 mg L⁻¹ (0.19 μmol L-1), an LOQ of 0.439 mg L⁻¹ (1.89 μmol L-1), and an RSD of 4.9% (n=7, 100 μmol L-1 or 23.2 mg L⁻¹), confirming its sensitivity and reproducibility. It was found that over 90% removal was achieved under optimal conditions. Th(IV) extraction by the functionalized resin is governed by pseudo-second-order kinetics, while the adsorption follows the Langmuir model, with a capacity of 44.84mg g-1. Further, the effect of temperature was realized, and the thermodynamic parameters were calculated. Increasing the temperature increases the reaction rate constant and the diffusivity. Thermodynamic parameters such as ΔG°, ΔH°, and ΔS° indicate that the adsorption of Th(IV) onto impregnated XAD-16 resin was spontaneous, endothermic, and involved an increase in randomness. Desorption experiments proved that the SIR could be reused three times without any significant loss of its initial performance. The results of this study revealed that SIR XAD-16 is a promising, cost-effective material for the removal of metal pollutants in practical environmental remediation. Amberlite ; Adsorption ; Aqueous solution ; Thorium ; Desorption ; Ionic strength ; Metal ions in aqueous solution ; Extraction (chemistry) Radioactive element chemistry and processing ; Extraction and Separation Processes ; Adsorption and biosorption for pollutant removal
Authors: M. Schneider | Uta Gierth | Paul Gierth
Source: Materials and Corrosion (article, 2025-08-17)
Field: Materials Science — Materials Chemistry

Application of (Electrochemical) Impedance Spectroscopy to Investigate the Degradation of Epoxy Mold Compounds for Plastic Encapsulation of Power Electronics—A Feasibility Study ABSTRACT The present work investigates the suitability of impedance spectroscopy to characterize typical plastic encapsulation materials in electronic packaging. In a first approach, a commercially available epoxy mold compound (EMC) after processing to millimeters thick free‐standing samples is studied. The use of free‐standing samples avoids any influence of substrate/encapsulation interaction and enables the investigation of the intrinsic properties before and after harsh conditions of exposition in a Pressure Cooker Test (PCT). The change of properties of the mold material and the uptake of water is characterized with impedance spectroscopy in a 2‐electrode design. Complementary material diagnostic (FTIR) confirms the results of the impedance spectroscopy. The free‐standing mold failed dramatically and degraded under the conditions of the PCT due to embrittlement of the polymer and a fast water uptake. The study impressively demonstrates the (electrochemical) impedance spectroscopy as a powerful tool for qualifying and characterizing materials with extremely high impedance, such as plastic encapsulations. Epoxy ; Dielectric spectroscopy ; Materials science ; Mold ; Encapsulation (networking) ; Electronics ; Electrical impedance ; Electronic packaging ; Composite material ; Electrochemistry ; Electrical engineering ; Chemistry ; Computer science ; Electrode ; Engineering Corrosion Behavior and Inhibition ; Recycling and Waste Management Techniques ; Conducting polymers and applications
Authors: Stanley J. Miklavcic
Source: Journal of Engineering Mathematics (article, 2025-06-01)
Field: Materials Science — Materials Chemistry

Nanoparticle uptake by a semi-permeable, spherical cell from an external planar diffusive field. III. Analysis of seeded plate experiments Abstract Whether its for expediting targeted drug delivery or more generally for the potential risk posed to health through exposure to contaminated environments, the internalization of nanoparticles by biological cells has been the subject of much experimental research. One particular experimental system involving a 2D cell culture exposed to a nanoparticle solution is here modeled mathematically with the goal of identifying both cell-specific and environment-specific properties that govern the rate of nanoparticle uptake and the capacity for internalization by cells. Three models are presented and compared with experimental data. The first model considered, previously used in the literature to analyze experimental measurements, is discounted for its unrealistic behavior and lack of adequate representation of the cells. The predictions of the second and third models, not previously considered, compare favorably with experimental measurements. We find generally that the experimentally measured rates of uptake are foremost dictated by the manner of exposure: unidirectional diffusion toward the 2D cell culture. This rate is then modulated by cell-specific properties. The latter are here represented physically by cell size and internal diffusion rate, and biologically by two phenomenological parameters. We find that for 2D cultures of close-packed cells, the second, finite domain (per unit area) 1D model presented here is appropriate. For cells free in solution or 2D cell cultures distributed at low surface density, or 3D cultures of cells grown on polymeric scaffolds, the third, 3D isolated cell model is more appropriate. Seeding ; Planar ; Nanoparticle ; Materials science ; Field (mathematics) ; Mechanics ; Physics ; Nanotechnology ; Mathematics ; Computer science ; Thermodynamics Nanoparticles: synthesis and applications ; Field-Flow Fractionation Techniques ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry
Authors: N. M Mrs. Orjioke | Paul M. Ejikeme
Source: Research Square (preprint, 2025-07-01)
Field: Materials Science — Biomaterials

Cellulose Nanocomposites From Pentaclethra Macrophylla Benth POD: Synthesis and Adsorption Studies Adsorption ; Cellulose ; Fourier transform infrared spectroscopy ; Freundlich equation ; Scanning electron microscope ; Analytical Chemistry (journal) ; Nanocomposite ; Transmission electron microscopy ; Materials science ; Infrared spectroscopy ; Chemistry ; Nuclear chemistry ; Chemical engineering ; Physical chemistry ; Nanotechnology ; Organic chemistry ; Composite material Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Nanoparticles: synthesis and applications
Source: International Journal of Biology Pharmacy and Allied Sciences (article, 2025-02-27)
Field: Materials Science — Biomaterials

SYNTHESIS AND CHARACTERISATION OF BIODEGRADABLE RAPESEED OIL-BASED POLYURETHANE &amp; POLYURETHANE/SIO? NANOCOMPOSITE FOR BIODIESEL PURIFICATION Polyurethane ; Rapeseed ; Biodiesel ; Materials science ; Nanocomposite ; Pulp and paper industry ; Composite material ; Organic chemistry ; Chemistry ; Engineering ; Food science ; Catalysis biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications
Authors: Sara Exojo-Trujillo | Laura Higueras-Contreras | Carol López-de-Dicastillo | Pilar Hernández-Muñoz | Rafael Gavara
Source: Polymers (article, 2025-12-12)
Field: Materials Science — Biomaterials

A Simple Approach to Characterize Sorption and Release Kinetics in Polymeric Materials with Planar, Cylindrical or Spherical Geometries This study presents a theoretical framework for modeling sorption and release kinetics of substances in polymeric materials with planar, cylindrical, and spherical geometries. Fick's second law was expressed in dimensionless variables and solved numerically using a finite-difference approach to generate universal profiles for mass transfer. These profiles were fitted with double-exponential equations, yielding explicit expressions that allow for straightforward estimation of diffusion coefficients from experimental data. The method was validated using literature data for films, fibers, and microspheres, showing excellent agreement with reported values. Unlike classical analytical solutions, which are limited to planar systems under ideal conditions, the proposed approach is applicable to diverse geometries commonly employed in packaging, biomedical devices, controlled-release formulations, and environmental technologies. Dimensionless quantity ; Sorption ; Kinetics ; Simple (philosophy) ; Diffusion ; Planar ; Ideal (ethics) Nanocomposite Films for Food Packaging ; Effects and risks of endocrine disrupting chemicals ; Polymer Science and PVC
Authors: Eyüp Sabah | N Bi̇lgi̇n | Emine Bulut
Source: Water SA (article, 2025-07-22)
Field: Materials Science — Biomaterials

Removing an antibiotic from aqueous solution using sepiolite-rich dolomite – kinetic, isotherm, and thermodynamic studies The adsorptive removal of the antibiotic drug amoxicillin (AMX) from aqueous solutions was investigated using sepiolite-rich dolomite, a cheap and natural adsorbent. AMX, one of the most frequently prescribed antibiotics, can pose environmental and health risks if not adequately treated in wastewater. Sepiolite-rich dolomite is a mineral with low sepiolite content, meso/macroporous structure, large pore diameter and volume, and divalent cations, which affect its adsorption performance for AMX removal from aqueous environments. These characteristics were examined by single-component batch adsorption methods. From the results obtained, it was observed that dolomite, which is very rich in sepiolite under optimum conditions, attained a maximum AMX adsorption capacity of 123.46 mg/g. Adsorption is mainly governed by electrostatic interactions, ion exchange, and pore-filling mechanisms. It is clear that mesoporosity is the major controlling factor in sepiolite-rich dolomite in terms of sorption intensity and capacity compared to surface area. The Freundlich isotherm model and pseudo second-order kinetic model were found to be the best fit for the AMX adsorption results. Additionally, scanning electron microscope with energy dispersive X-ray spectroscopy (SEM-EDX), X-ray diffraction (XRD), and Fourier transform ınfrared spectroscopy (FTIR) analysis revealed that sepiolite-rich dolomite has a strong affinity for AMX and the adsorption of AMX is strongly influenced by exchangeable cations and molecules such as Ca2+ and Mg2+, and H2O in zeolite-like channels, Si-OH groups located on basal surfaces, and the open channel defects (OCD) in its structure. Dolomite ; Sepiolite ; Aqueous solution ; Kinetic energy ; Thermodynamics ; Chemistry ; Chemical engineering ; Mineralogy ; Physical chemistry ; Organic chemistry ; Engineering ; Physics Clay minerals and soil interactions ; Iron oxide chemistry and applications ; Chemical Synthesis and Characterization
Authors: Albert Wang | Mengzhi Pang
Source: Journal of Emerging Investigators (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Crystallization kinetics of vanillin thin films Due to its anisotropic crystal structure, vanillin exhibits unique optical interference when interacting with light. We chose vanillin as an exemplary material system to study the relationship among its microstructure, growth behavior and optical characteristics. In this study, we grew vanillin thin films on microscope glass slides and observed the emergence of tiny crystallites and their continuous growth until these crystals impinged upon each other and fully covered the entire glass slides. Intrigued by the underlying driving force to transform vanillin liquids into translucent crystalline films, we started to investigate their nucleation and growth mechanism. We hypothesized that these crystal thin films behave differently depending on the type of crystallization method. We studied the nucleation density and growth rate of vanillin crystallization from three different methods: from a melt, from a solution, and from a solution but on a silane coated glass surface. The difference in nucleus formation among these three conditions can be qualitatively understood by the thermodynamic free energy theory, where undercooling is the main reason for crystallization from a vanillin melt, and supersaturation and diffusion are responsible for vanillin crystallization from a solution. We also quantitatively studied the growth rates of these vanillin films using the classical Avrami theory. The crystal grain size ratio measured experimentally correlates relatively well with the prediction from the Avrami Equation. In conclusion, this work provides a deeper understanding of thermodynamic and kinetic aspects of thin crystalline film nucleation and growth, which may shed further light on fundamental parameters to engineer thin films through a self-assembly process for certain applications, such as micro or nanoscale optical devices. Vanillin ; Crystallization ; Kinetics ; Chemical engineering ; Materials science ; Chemistry ; Food science ; Physics ; Engineering Crystallization and Solubility Studies ; Biochemical and biochemical processes ; Food Chemistry and Fat Analysis
Authors: Kurt V. Mikkelsen
Source: Research at the University of Copenhagen (University of Copenhagen) (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Chemical Rate Constant Using the GeneralizedLangevin Equation with Hydrodynamic and DielectricMemory in Relation to Molecular Solar ThermalEnergy Storage Molecular solar thermal (MOST) systems, such as norbornadiene–quadricyclane, azobenzenes, and dihydroazulenes, offer promising pathwaysfor solar energy storage via photoinduced isomerization, energy storage and subsequent thermal energy release. A key challenge in optimizingthese systems lies in accurately modeling the coupled electronic and conformational transitions within condensed phases. We present a rigoroustheoretical framework based on the Generalized Langevin Equation (GLE) that captures essential features of solute–solvent interactions, includingmemory effects and non-Markovian friction arising from slow environmental relaxation. The GLE formalism incorporates a time-dependent memorykernel Γ(t) to describe temporally correlated noise and friction over a broad range of timescales. This approach is especially well-suited for modelingMOST systems in polar and structured solvents where dielectric relaxation, hydrogen bonding, and hydrodynamic interactions critically influencethe dynamics of transition states and thermal back-reaction rates. Formalism (music) ; Thermal ; Molecular dynamics ; Dielectric ; Solar energy ; Range (aeronautics) ; Langevin equation ; Thermal energy ; Chemical energy Photochromic and Fluorescence Chemistry ; Synthesis and Properties of Aromatic Compounds ; Machine Learning in Materials Science
Authors: Cheng-Hung Chou | Pepijn G. Moerman | Si‐Kao Guo | Yiben Fu | Margaret E. Johnson | Yannis Kevrekidis | Rebecca Schulman
Source: ArXiv.org (preprint, 2025-11-06)
Field: Materials Science — Materials Chemistry

A simulation that recapitulates the dynamics of PER-directed colloidal assembly The self-assembly of DNA-coated colloids controlled by enzymatic reactions has the potential to enable the formation of materials with hierarchical organization and switchable configurations. However, the problem of designing such self-assembly is complex, and an effective simulation is necessary to assist in searching for appropriate design protocols. Typical computational methodologies such as molecular dynamics and Brownian dynamics have limited ability to access the long time scales required for these hierarchical self-assembly processes. Here we adopt a particle-based reaction-diffusion algorithm to model the spatial-temporal evolution of hundreds to thousands of micron-scale DNA-coated colloid self-assembly process over hours. In order to demonstrate the capability of this digital twin, we compared its predicted core-shell assembly process to results from experiments. The model can qualitatively reproduce the core-shell structures observed in experiment by recapitulating the emergence of compositional heterogeneity when delays between distinct assembly times are introduced. These results support the idea that this approach can successfully capture dynamics over long time scales and the appropriate scale of structure formation. We then use the model to explore different protocols for structure evolution, suggesting how this tool can aid in the design of complex self-organization processes. Brownian dynamics ; Dynamics (music) ; Process (computing) ; Scale (ratio) ; Molecular dynamics ; Brownian motion Pickering emulsions and particle stabilization ; Micro and Nano Robotics ; Modular Robots and Swarm Intelligence
Authors: لبنى امير حازم | Noor Yahida Yahya
Source: Maǧallaẗ abḥāṯ kulliyyaẗ al-tarbiyaẗ al-asāsiyyaẗ/Mağallaẗ abḥāṯ kulliyyaẗ al-tarbiyaẗ al-asāsiyyaẗ (article, 2025-06-01)
Field: Chemistry — Physical and Theoretical Chemistry

Study of the thermodynamic properties of the adsorption of the non-steroidal anti-inflammatory drug naproxen on prepared activated carbon In this study, a new adsorbent material (chemically treated activated carbon) was prepared from an environmentally friendly, inexpensive and available plant source, namely pine tree cones.Naproxen was chosen as a model drug to study the performance of adsorption process.Thermodynamic functions were calculated for adsorption of naproxen on surface of prepared chemically treated activated carbon.Analytical method was used to achieve standard calibration curve for drug naproxen in order to calculate the amount of drug adsorbed and residue in solution, following Beer-Lambert law, and using spectroscopic method to measure optical spectrum in ultraviolet region.Then calculate thermodynamic functions for adsorption process (H, G, S) within an experimental range of temperatures ranging from (338 -288 K).Results of thermodynamic study showed that adsorption of naproxen is a heat-emitting process through the values of (H ) that were negative with fixed concentration and at range of temperatures used, where the values of (G) were negative and indicate that adsorption process is spontaneous in nature and increases spontaneously with an increase in temperature with concentration and adsorbent being constant.This indicates that physical adsorption is dominant and that values of (S) are Negative, meaning it is less regular in stages of adsorption process compared to its equilibrium state, and it has a high degree of freedom on surface of adsorbent. . Naproxen ; Activated carbon ; Adsorption ; Drug ; Carbon fibers thermodynamics and calorimetric analyses ; Analytical Chemistry and Chromatography ; Adsorption, diffusion, and thermodynamic properties of materials
Authors: Bingqiang Cao | Qian Jia | Guoqiang Li | Haitao Cui | Feng Li | Bo Peng | Lei Li
Source: Chemical Communications (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Alkyl-chain-grafted 13X zeolite for steady CO<sub>2</sub> capture from humid flue gas 13X zeolite shows potential for CO<sub>2</sub> capture, but its performance is diminished by the steam present in real-world flue gas. To overcome this limitation, a facile and efficient approach is to graft straight-chain alkyl groups to the 13X structure. Adsorbents with anchored alkyl groups exhibit both high CO<sub>2</sub> uptake and excellent resistance to humidity. Zeolite ; Alkyl ; Flue gas ; Adsorption ; High resistance ; Molecular sieve Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Carbon Dioxide Capture Technologies