jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Banaz Arshad Abdulghafar | Suhad A. Yasin | Nawzad S Saadi
Source: Acta chimica slovenica (article, 2024-06-13)
Field: Materials Science — Biomaterials

Modification of PVA Nanofiber by Simple Hot Water Treatment and Application on the Removal of Malachite Green Dye From Aqueous Solutions In this study, the crosslinking of PVA nanofiber was increased using solvent vapor treatment. Then, Fe3O4 nanoparticles were synthesized by a simple hot water technique and composited with the nanofiber. The study focuses on applying the modified PVA nanofibers to remove malachite green (MG) from water using different pH, contact times, and dye initial concentrations. The surface morphology of the nanofiber was determined using SEM, FTIR, and XRD techniques. SEM showed that the crosslinking was increased, and Fe3O4 nanoparticles appeared as agglomerates on the surface of the nanofiber. The removal percentages at optimal pH and contact time were 99.76%, and 99.5%, respectively. Thereafter, kinetics was studied by the linear pseudo-first order, pseudo-second order, Elovich equation, and Intraparticle diffusion models. Results demonstrated that the adsorption kinetics follow the pseudo-second order. Moreover, the adsorption isotherm was discussed using Langmuir and Freundlich equations. The Langmuir equation best described the adsorption with R2 value of 0.9771, and the maximum removal was 128.205 mg/g. As a result, the MG dye molecules covered the PVA nanofiber/Fe3O4 nanoparticles in a monolayer and homogenous coverage. The results of this study are significant for industries' wastewater treatment as they provide a potential solution for the removal of MG dye from textile, paper, cosmetics, food, and aquaculture industries' wastewater. Malachite green ; Nanofiber ; Freundlich equation ; Adsorption ; Aqueous solution ; Chemical engineering ; Langmuir ; Materials science ; Electrospinning ; Langmuir adsorption model ; Nanoparticle ; Monolayer ; Chemistry ; Nuclear chemistry ; Composite material ; Nanotechnology ; Organic chemistry ; Polymer Electrospun Nanofibers in Biomedical Applications ; Dye analysis and toxicity
Authors: Hadeel Elayan | Samar Elmaadawy | Andrew W. Eckford | Raviraj Adve | Josep Miquel Jornet
Source: IEEE Transactions on NanoBioscience (article, 2024-07-02)
Field: Chemistry — Physical and Theoretical Chemistry

A Thermal Study of Terahertz Induced Protein Interactions Proteins can be regarded as thermal nanosensors in an intra-body network. Upon being stimulated by Terahertz (THz) frequencies that match their vibrational modes, protein molecules experience resonant absorption and dissipate their energy as heat, undergoing a thermal process. This paper aims to analyze the effect of THz signaling on the protein heat dissipation mechanism. We therefore deploy a mathematical framework based on the heat diffusion model to characterize how proteins absorb THz-electromagnetic (EM) energy from the stimulating EM fields and subsequently release this energy as heat to their immediate surroundings. We also conduct a parametric study to explain the impact of the signal power, pulse duration, and inter-particle distance on the protein thermal analysis. In addition, we demonstrate the relationship between the change in temperature and the opening probability of thermally-gated ion channels. Our results indicate that a controlled temperature change can be achieved in an intra-body environment by exciting protein particles at their resonant frequencies. We further verify our results numerically using COMSOL Multiphysics® and introduce an experimental framework that assesses the effects of THz radiation on protein particles. We conclude that under controlled heating, protein molecules can serve as hotspots that impact thermally-gated ion channels. Through the presented work, we infer that the heating process can be engineered on different time and length scales by controlling the THz-EM signal input. Terahertz radiation ; Molecular biophysics ; Thermal ; Physics ; Materials science ; Optoelectronics ; Nuclear magnetic resonance thermodynamics and calorimetric analyses ; Spectroscopy and Quantum Chemical Studies
Authors: Sudipta Gupta | Rasangi M. Perera | Christopher J. Van Leeuwen | Tianyu Li | Laura Stingaciu | Markus Bleuel | Kunlun Hong | Gerald J. Schneider
Source: arXiv (Cornell University) (preprint, 2024-03-29)
Field: Chemistry — Organic Chemistry

Dynamics of nano-scale assemblies of amphiphilic PEG-PDMS-PEG copolymers Micelles and vesicles are promising candidates in targeted drug/gene delivery, bioreactors, and templates for nanoparticle synthesis. We investigated the morphology and dynamics of PEG-PDMS-PEG triblock copolymer nano-scale assemblies regarding the membrane dynamics because the molecular dynamics of the membrane govern mechanical properties like the stability of a membrane. We studied the structure by cryogenic transmission electron microscopy, small-angle neutron scattering, and the dynamics by dynamic light scattering and neutron spin echo spectroscopy. We changed the length of the hydrophilic block to obtain micellar and vesicular systems. The vesicle has a membrane rigidity, $κ_η= 16 \pm 2 k_B T$, the same order of magnitude as the corresponding liposome value but one order of magnitude higher than polymeric interfaces in microemulsions. Hence, the height-height fluctuations of polymers in a polymersome seem much less than those measured for surfactants at an oil-water interface. Therefore, the polymersome is substantially more stable. The value is very close to liposomes, indicating a similar stability. PEG ratio ; Copolymer ; Amphiphile ; Nano- ; Nanoscopic scale ; Materials science ; Scale (ratio) ; Nanotechnology ; Chemical engineering ; Polymer ; Physics ; Engineering ; Composite material Advanced Polymer Synthesis and Characterization
Authors: Ingrid Russoni de Lima | Márcio Teodoro Fernandes | Cristiane Xavier Resende | Bonifácio Oliveira Fialho | Leonardo Martins Silva | Charle Correia da Silva | Gláucio Soares da Fonseca | Renata Antoum Simão | José Adílson de Castro | Marcos Flávio de Campos
Source: Preprints.org (preprint, 2024-09-17)
Field: Materials Science — Biomaterials

Development of Chitosan Scaffold Carrier Device for Absorption and Controlled Release of Iron Chloride Using In Vitro Methods of Characterization Abstract: Chitosan spherical scaffolds, derived from the deacetylation of chitin, are natural polymers with significant potential, though challenges remain in optimizing their properties. The use of chitosan as a carrier for the controlled release of iron chloride is not yet fully established, despite iron&amp;rsquo;s critical role in various essential biological processes, including as a component of metalloenzymes and in the maintenance of life. Methods: This study aimed to develop a novel protocol for synthesing chitosan scaffolds and to characterize their properties using analytical techniques. Additionally, the release profile of iron was modeled using two primary controlled-release mathematical models. Results: The results demonstrated successful synthesis and physicochemical characterization of the chitosan sphere scaffolds. These scaffolds exhibited appropriate topography for iron loading and cellular interaction, as confirmed by SEM analysis, and contained functional groups as identified by FTIR. The scaffolds were also semi-crystalline (XRD), showed controlled degradation, and were confirmed to be non-toxic biomaterials. Furthermore, the modeling of the controlled release of iron chloride adsorbed on the scaffold surface, as well as the modeling of iron chloride specimens using the MEDUZA software, was successfully conducted. A theoretical curve was generated from the experimental dose-response data collected over time, considering variations in pH and medium concentration. Conclusions: In conclusion, a novel protocol for chitosan-based carriers was successfully developed, enabling thorough physicochemical characterization and modeling of both absorption and controlled release. Chitosan ; Chitin ; Polymer ; Chemical engineering ; Chemistry ; Characterization (materials science) ; Chloride ; Absorption (acoustics) ; Scaffold ; Iron(III) chloride ; Absorption capacity ; Materials science ; Nanotechnology ; Biomedical engineering ; Organic chemistry ; Composite material Electrospun Nanofibers in Biomedical Applications ; Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications
Authors: Moussa Abbas | M. Trari
Source: Water Practice & Technology (article, 2024-11-01)
Field: Chemistry — Analytical Chemistry

Mass transfer process in the adsorption of Cibacron Blue (CB) on untreated pea pods (UPPs): kinetic and thermodynamic studies ABSTRACT In recent decades, there has been extensive use of synthetic dyes in the dye-based industries, particularly the textile sector. Therefore, the aim of this study was to evaluate the adsorption of Cibacron Blue (CB) onto untreated pea pods (UPPs) in a batch system. The effects of the initial CB concentration (10–20 mg/L), solution pH (2–12), adsorbent dose (0–4 g/L), particle size (50–500 μm), and temperature (295–318 K) on the CB adsorption were investigated in batch configuration to determine the optimum conditions. Analyses of UPPs were characterized by Fourier Transform Infrared (FTIR) spectroscopy, Brunauer–Emmett–Teller (BET), and point-of-zero charge (pHpzc = 5.6). Under optimized conditions (pH: 2.5, particle size: 50 μm, time: 40 min, adsorbent dose: 2.5 g/L, and agitation speed: 250 rpm), up to 30.30 mg/g at 25 °C is removed from the solution. The adsorptions kinetics obey rather a pseudo-second-order kinetic model with a determination coefficient of R2 = 0.999. The adsorption isotherms have been used for the determination of thermodynamic parameters, i.e. the negative free energy ΔG° (−4.33 to 0.783 kJ/mol), negative enthalpy change ΔH° (−54.63 kJ/mol), and entropy (ΔS° = −0.1705 kJ/mol.K) indicate that the CB adsorption onto UPPs is spontaneous and exothermic in nature. Kinetic energy ; Adsorption ; Mass transfer ; Chemistry ; Process (computing) ; Chemical engineering ; Thermodynamics ; Environmental chemistry ; Chromatography ; Physical chemistry ; Physics ; Computer science ; Engineering Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal
Authors: Pio Gramazio
Source: AMS Dottorato Institutional Doctoral Theses Repository (University of Bologna) (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Study and development of BaCe0.65Zr0.20Y0.1503-Δ (BCZY) – Gd0.2Ce0.8O2-Δ (GDC) dense ceramic membranes sysyem for high temperature H2 purification The first main conclusion drawn from this dissertation concerns the amount of Pt deposited on the asymmetric layer of membrane produced by tape casting porosity shaping method. Three different amounts were investigated (0.15, 1.5 and 4.5 mg cm-2 ). The most optimal performance, based on H2 permeation performances, was attained when 1.5 mg cm-2 of Pt was deposited on the porous layer, resulting in a 0.642 mL min-1 cm-2 permeated H2 when 80% H2 in He was employed as the feed. Pt deposition method is influenced by the concentration of the Pt precursor, which results in different morphology of the catalyst. The second development focused on further optimization on tape casting membranes concerning the solvent employed for the Pt catalyst deposition. The same concentration of Pt was employed, depositing 1.5 mg cm-2 on the porous side of the membrane, but a mixture of acetone and water was employed as solvent. This mixture allowed the suppression of effects leading to poorly dispersed particles. As a result, it was possible to achieve 0.74 mL min-1 cm-2 at 750°C with 50% H2 in He. Lastly, first-ever permeation performance measurements into an innovative ceramic membrane type for hydrogen separation was investigated. In-depth research was done on a group of hierarchically-structured BaCe0.65Zr0.20Y0.15O3-δ(BCZY) - Gd0.2Ce0.8O2-δ(GDC) membranes produced by freeze casting porosity shaping method. Membranes were investigated observing the effect of deposition solvent and the effect of porous layer thickness. Employing a mixture of Acetone and water resulted in better hydrogen permeation at temperatures (T > 650°C), reaching 0.26 mL min-1 cm-2 at 750°C with 50% H2 in He. The reduction of porous layer thickness led to a hydrogen flow of 0.33 mL min-1 cm-2 , at 750°C with 50% H2 in He. Membrane ; Permeation ; Porosity ; Casting ; Acetone ; Tape casting ; Solvent Advancements in Solid Oxide Fuel Cells ; Catalysts for Methane Reforming ; Membrane Separation and Gas Transport
Authors: Marta Gallo | Mauro Banchero | Vittoria Cerbella | Silvia Maria Ronchetti | Barbara Onida
Source: Heliyon (article, 2024-08-01)
Field: Materials Science — Materials Chemistry

The order affects the release of vitamin D from hybrid self-assembled silica systems Vitamin D (VD) suffers from low water solubility and strong degradation, which both decrease its bioavailability. This work aims at obtaining a silica-surfactant-VD hybrid material and verifying if this system can protect VD from degradation and enhance its solubility. This preliminary study aspires at tuning the mesostructure order of the hybrid system (by modifying the surfactant amount) with the scope of controlling, somewhat, its drug release capability. To this purpose, two silica-surfactant-VD systems with different long-range order were synthesized and characterized in terms of physico-chemical properties and release behavior in a model solution mimicking the topical environment. Results show that the hybrid materials are able to incorporate VD, protect it from degradation up to 17 months and release it in aqueous media. The mesostructure order and the interaction between VD, surfactant and silica seem to play a key role in tuning kinetics and the amount of released drug. While the less ordered structure incorporates less VD with faster and higher release percentage, the more ordered one incorporates more VD but, due to the stronger interactions with the carrier, requires a partial dissolution of the matrix to occur before releasing the drug, so inducing a lag-time and a smaller released quantity. Order (exchange) ; Chemical engineering ; Chemistry ; Vitamin D and neurology ; Nanotechnology ; Materials science ; Engineering ; Medicine ; Internal medicine ; Business Mesoporous Materials and Catalysis ; Clay minerals and soil interactions ; Polymer Surface Interaction Studies
Authors: Weibo Ru | Jiaxing Liu | Feng Xiong | Yu Sun | Yongcai Zhang | Yipei Li | Yin Lv | Xueqin Li
Source: Polymers (article, 2024-12-31)
Field: Materials Science — Materials Chemistry

Constructing a Broad-Pore-Domain Structure of Adsorbents for Acteoside Adsorption Acteoside (ACT) is an important medicinal component, but its content is scarce. To obtain higher purity of ACT, the adsorption method was used to purify it. In this study, a broad-pore-domain hyper-crosslinked polymer (BHP-Kae) was prepared to adsorb ACT from <i>Cistanche tubulosa</i>, which is a medicinal plant. BHP-Kae-3 possessed a unique broad-pore-domain structure. This structure reduced the transfer resistance of ACT and facilitated the rapid diffusion of ACT into BHP-Kae-3, increasing the adsorption capacity. In addition, the surface and pore channels of BHP-Kae-3 contained abundant functional groups (-OH, C=O), which provided a large number of adsorption sites and facilitated ACT adsorption, thereby improving selectivity. The experimental results showed that BHP-Kae-3 exhibited a good adsorption capacity for ACT; the adsorption capacity was 105.12 mg/g, and the selectivity was 3.41. This study demonstrates the potential for efficient separation of natural products using broad-pore-domain adsorbents. Adsorption ; Chemistry ; Selectivity ; Chemical engineering ; Organic chemistry Mesoporous Materials and Catalysis ; Analytical Chemistry and Chromatography ; Clay minerals and soil interactions
Authors: Abrar Iskandrani | Afra Mohammed Baghdadi | Fatma Bannani
Source: Open Journal of Physical Chemistry (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Polyoxometalate Supported on Bentonite as Efficient Adsorbent for the Removal of Methylene Blue Dye and Bacteria from Wastewater Aiming at developing benign multiple decontamination water adsorbent, using low-cost natural raw local materials, we prepared a modified Bentonite supporting polyoxometalate ionic liquid composite hybrid, where each component targets a specific type of water contaminant. The composite material based on water-insoluble polyoxometalate-ionic liquid (POM-IL) consisting of antimicrobial tetraoctylammonium cations, and saturated Keggin-archetype polyoxometalate [PV3W9O40]6− anions, immobilized on Bentonite having an interesting dye removal capacity. The Q8[PV3W9O40]@Bentonite (Q8 = TetraOctylAmmonium), composite was tested for cationic dye removal from waste water. Batch experiments for the adsorption of Methylene Blue MB were conducted to investigate the effect factors containing the initial concentration, contact time, adsorbent amount, pH and Temperatures. According to the results of the kinetic study, the pseudo-second-order model fitted better the adsorption experimental data compared to the first order model. The experimental isotherm data were found to fit the Langumir model well compared to the Freundlich model. The thermodynamic parameters illustrated that the adsorption process was endothermic and spontaneous. The results of the present study showed that modified Bentonite represents an excellent multicomponent low-cost adsorbent for the removal of cationic dye and Bacteria from waste water. Methylene blue ; Bentonite ; Adsorption ; Wastewater ; Polyoxometalate ; Chemistry ; Nuclear chemistry ; Waste management ; Pulp and paper industry ; Chemical engineering ; Organic chemistry ; Engineering ; Photocatalysis ; Catalysis Polyoxometalates: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Allison L. Stelling
Source: Biophysical Journal (article, 2024-02-01)
Field: Materials Science — Materials Chemistry

Developing and applying the vibrations of nucleic acid and enzyme-substrate complexes as molecular scale detectors of conformation and to measure how the physical properties of individual units contribute to the whole suprastructure Chemistry ; Nucleic acid ; Substrate (aquarium) ; Raman spectroscopy ; Molecule ; Crystallography ; Nucleobase ; DNA ; Stereochemistry ; Biochemistry ; Biology Enzyme Structure and Function ; RNA and protein synthesis mechanisms ; RNA modifications and cancer
Authors: Miriam Roldán-Matilla | Arisbel Cerpa | Isabel Lado-Touriño
Source: C – Journal of Carbon Research (article, 2024-12-18)
Field: Materials Science — Materials Chemistry

Exploring Metal Cluster Interactions with Functionalized Graphene via Molecular Dynamics Simulation This study investigates the interaction between copper (Cu) and silver (Ag) clusters and graphene-based materials using molecular dynamics simulations. It focuses on how graphene oxidation and aminated polyethylene glycol (PEG-NH2) functionalization influence interaction strength and cluster dynamics. The analysis includes pristine graphene (PG), low-oxidized graphene oxide (GOL), and PEGylated graphene oxide (GO-PEG-NH2). The results reveal that clusters on PG exhibit high mobility, while GO-PEG-NH2 significantly restricts mobility due to strong interactions, as evidenced by highly negative interaction energies. GO-PEG-NH2 systems also display pronounced subdiffusive behavior (α &lt; 1), indicating strong binding and constrained motion. These findings underscore the critical role of PEG-NH2 functionalization in controlling cluster diffusion, paving the way for innovative designs in biomedical and catalytic nanocarrier applications. Molecular dynamics ; Graphene ; Cluster (spacecraft) ; Nanotechnology ; Dynamics (music) ; Materials science ; Chemical physics ; Computational chemistry ; Chemistry ; Computer science ; Physics Graphene research and applications ; Graphene and Nanomaterials Applications ; Carbon Nanotubes in Composites
Authors: Taejung Lim | Hideshi Ooka | Ryuhei Nakamura
Source: ChemRxiv (preprint, 2024-12-20)
Field: Chemistry — Electrochemistry

Cation-controlled diffusion of chloride ions during electrochemical chlorine evolution in acidic media Impurity ions pose a major challenge towards diversifying water usage for electrolysis. In particular, millimolar-level chloride impurities remaining in reverse osmosis filtrates significantly diminish the selectivity and longevity of water electrolyzers. Here, we show that alkali metal cations can modulate the diffusion coefficient of chloride ions, enabling suppression of chlorine evolution during water electrolysis at diffusion-limiting conditions. Evidence for the cation-dependent diffusion coefficient is provided by non-zero intercepts in both Levich and modified Koutecký−Levich plots using a rotating ring disk electrode, indicating the presence of an additional, cation-dependent diffusion layer that suppresses chloride diffusion. Numerical simulations based on the double diffusion model quantify this effect, resulting in a linear correlation between the cation-dependent diffusion barrier and the structural entropy of cation hydration. These findings suggest that the cation-dependent structuring of water significantly influences mass transport, which is particularly important at practical current densities where impurity ions are diffusion-limited. Chlorine ; Electrochemistry ; Chloride ; Ion ; Diffusion ; Chemistry ; Inorganic chemistry ; Chemical engineering ; Electrode ; Organic chemistry ; Physics ; Thermodynamics ; Physical chemistry ; Engineering Electrochemical Analysis and Applications
Authors: Maria A. Frolkina | Anastasia Markina | Vladislav S. Petrovskii | Alexey Astahov. Alexander Muratov | Alexander Valov | В. А. Аветисов
Source: arXiv (Cornell University) (preprint, 2024-08-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Collective bistability of pyridine-furan nanosprings coupled by a graphene plate Nanometer-sized molecular structures exhibiting mechanical-like switching between discrete states are of great interest for their potential uses in nanotechnology and materials science. Designing such structures and understanding how they can be combined to operate synchronously is a key to creating nanoscale functional units. Notable examples recently discovered using atomistic simulations are pyridine-furan and pyridine-pyrrole nanosprings. When slightly stretched in aqueous or organic solutions, these nanosprings exhibit bistable dynamics akin to Duffing nonlinear oscillators. Based on these findings, we designed a hybrid system consisting of several pyridine furan nanosprings attached to a graphene plate in organic solvent and simulated the molecular dynamics of the construct. Our focus is on how the nanosprings coupled by a graphene plate work together, and whether such a design enables the nanosprings to respond synchronously to random perturbations and weak external stimuli. Molecular dynamics simulations of this specific construct are complemented by a theoretical model of coupled bistable systems to understand how the synchronization depends on coupling of bistable units. Graphene ; Furan ; Bistability ; Graphene nanoribbons ; Materials science ; Pyridine ; Nanotechnology ; Chemistry ; Optoelectronics ; Organic chemistry Liquid Crystal Research Advancements ; Molecular Junctions and Nanostructures ; Force Microscopy Techniques and Applications