jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: J. M. De Sousa | W. H. S. Brandão | Weverson Lucas Aguiar Paula Silva | Luiz Antônio Ribeiro | Douglas S. Galvão | Marcelo Lopes Pereira
Source: C – Journal of Carbon Research (article, 2023-11-15)
Field: Materials Science — Materials Chemistry

Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular Dynamics A novel 2D carbon allotrope, pentagraphyne (PG-yne), was introduced in a recent theoretical study. This unique structure is derived from pentagraphene by incorporating acetylenic linkages between sp3 and sp2 hybridized carbon atoms. Given its intriguing electronic and structural properties, it is imperative to investigate the mechanical characteristics and thermal responses of PG-yne in both monolayer and nanotube configurations, which encompass different chiralities and diameters. We conducted fully atomistic reactive molecular dynamics (MD) simulations employing the ReaxFF potential to address these aspects. Our findings reveal that Young’s modulus of PG-yne monolayers stands at approximately 51 GPa at room temperature. In contrast, for the studied nanotubes, regardless of their chirality, it hovers around 45 GPa. Furthermore, our observations indicate that PG-yne-based systems feature an extensive and relatively flat plastic region before reaching the point of total fracture, irrespective of their topology. Regarding their thermal properties, we identified a melting point at approximately 3600 K, accompanied by a phase transition around 1100 K. ReaxFF ; Carbon nanotube ; Molecular dynamics ; Materials science ; Monolayer ; Chemical physics ; Chirality (physics) ; Melting point ; Modulus ; Nanotechnology ; Crystallography ; Chemistry ; Composite material ; Computational chemistry ; Interatomic potential ; Physics Graphene research and applications ; Carbon Nanotubes in Composites ; Boron and Carbon Nanomaterials Research
Authors: Damir Mamedov | Smagul Karazhanov | Nicolás Alonso‐Vante
Source: Journal of The Electrochemical Society (article, 2023-05-01)
Field: Materials Science — Materials Chemistry

Surface-Related Factors Affecting the Photocatalytic Process of Semiconductor Oxides: Ceria and Titania Nanoparticles of CeO 2 , with rod-, and cubic-morphology, were synthesized by hydrothermal method and compared with commercial polyhedral ceria particles. Comparison of the synthesized CeO 2 with the commercial powder revealed the influence of its defectivity with the absorption edge energy. The defectivity of CeO 2 has also been determined in correlation with the photocatalytic performance of CeO 2 per unit particles area, under narrow band UV-light (LED) condition. Analysis of the photocatalytic performance of the synthesized and commercial CeO 2 , as well as the reference TiO 2 powder, revealed an enhancement in the decolorization of methylene blue dye (MB) with pH. The improvement in photocatalysis was associated with the surface charge condition of CeO 2 particles, which controls the adsorption of molecules during the process. Furthermore, it was observed that the highly negative surface charge of cubic-morphology CeO 2 favored the decolorization of MB, despite the low BET surface area. The photoelectrochemical study of ceria electrodes revealed a low photopotential compared to that of TiO 2 , the impact of which leads to a worse photocatalytic performance of CeO 2 compared to TiO 2 . Photocatalysis ; Materials science ; Chemical engineering ; Methylene blue ; Absorption edge ; Adsorption ; Semiconductor ; Hydrothermal circulation ; Nanoparticle ; Nanotechnology ; Surface charge ; Specific surface area ; Absorption (acoustics) ; Band gap ; Catalysis ; Chemistry ; Composite material ; Optoelectronics ; Organic chemistry ; Physical chemistry Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Nanomaterials for catalytic reactions
Authors: Dawid Marcinkowski | Maciej Kubicki | Violetta Patroniak | Tadeusz M. Muzioł | Szymon Chorąży | Le Shi | Mikołaj Żychowicz | Anna M. Majcher | Robert Podgajny | Adam Gorczyński
Source: Chemistry - A European Journal (article, 2023-07-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Trityl‐Based Lanthanide‐Supramolecular Assemblies Exhibiting Slow Magnetic Relaxation The triphenylmethane (trityl) group has been recognized as a supramolecular synthon in crystal engineering, molecular machine rotors and stereochemical chirality inductors in materials science. Herein we demonstrate for the first time how it can be utilized in the domain of molecular magnetic materials through shaping of single molecule magnet (SMM) properties within the lanthanide complexes in tandem with other non-covalent interactions. Trityl-appended mono- (HL<sup>1</sup> ) and bis-compartmental (HL<sup>2</sup> ) hydrazone ligands were synthesized and complexated with Dy(III) and Er(III) triflate and nitrate salts to generate four monometallic (1-4) and two bimetallic (5, 6) complexes. The static and dynamic magnetic properties of 1-6 were investigated, revealing that only ligand HL<sup>1</sup> induces assemblies (1-4) capable of showing SMM behaviour, with Dy(III) congeners (1, 2) able to exhibit the phenomenon also under zero field conditions. Theoretical ab initio studies helped in determination of Dy(III) energetic levels, magnetic anisotropic axes and corroborated magnetic relaxation mechanisms to be a combination of Raman and quantum tunnelling in zero dc field, the latter being cancelled in the optimum non-zero dc field. Our work represents the first study of magneto-structural correlations within the trityl Ln-SMMs, leading to generation of slowly relaxing zero-field dysprosium complexes within the hydrogen-bonded assemblies. Lanthanide ; Supramolecular chemistry ; Chemistry ; Crystallography ; Homoleptic ; Crystal engineering ; Intramolecular force ; Chemical physics ; Materials science ; Stereochemistry ; Crystal structure ; Ion Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies
Authors: F Zhang | Eva S. Y. Aw | Alexander G. Eaton | Rebecca R. C. Shutt | Juhwan Lim | Jung Ho Kim | Thomas J. Macdonald | C. Reyes | Arjun Ashoka | Raj Pandya | Oliver Payton | Loren Picco | Caroline E. Knapp | Furio Corà | Akshay Rao | Christopher A. Howard | Adam J. Clancy
Source: Journal of the American Chemical Society (article, 2023-08-08)
Field: Materials Science — Materials Chemistry

Production of Magnetic Arsenic–Phosphorus Alloy Nanoribbons with Small Band Gaps and High Hole Conductivities Quasi-1D nanoribbons provide a unique route to diversifying the properties of their parent 2D nanomaterial, introducing lateral quantum confinement and an abundance of edge sites. Here, a new family of nanomaterials is opened with the creation of arsenic-phosphorus alloy nanoribbons (AsPNRs). By ionically etching the layered crystal black arsenic-phosphorus using lithium electride followed by dissolution in amidic solvents, solutions of AsPNRs are formed. The ribbons are typically few-layered, several micrometers long with widths tens of nanometers across, and both highly flexible and crystalline. The AsPNRs are highly electrically conducting above 130 K due to their small band gap (ca. 0.035 eV), paramagnetic in nature, and have high hole mobilities, as measured with the first generation of AsP devices, directly highlighting their properties and utility in electronic devices such as near-infrared detectors, quantum computing, and charge carrier layers in solar cells. Chemistry ; Arsenic ; Alloy ; Phosphorus ; Organic chemistry 2D Materials and Applications ; Graphene research and applications ; Topological Materials and Phenomena
Authors: Dennis Schönfeld | Samantha Koss | Nils Vohl | Fabian Friess | Dieter Drescher | Thorsten Pretsch
Source: Materials (article, 2023-04-14)
Field: Materials Science — Polymers and Plastics

Dual Stimuli-Responsive Orthodontic Aligners: An In Vitro Study Aligner therapy for orthodontic tooth movement is gaining importance in orthodontics. The aim of this contribution is to introduce a thermo- and water-responsive shape memory polymer (SMP), which could lay the foundation for a new type of aligner therapy. The thermal, thermo-mechanical, and shape memory properties of thermoplastic polyurethane were studied by means of differential scanning calorimetry (DSC), dynamic mechanical analysis (DMA), and various practical experiments. The glass transition temperature of the SMP relevant for later switching was determined to be 50 °C in the DSC, while the tan δ peak was detected at 60 °C in the DMA. A biological evaluation was carried out using mouse fibroblast cells, which showed that the SMP is not cytotoxic in vitro. On a digitally designed and additively manufactured dental model, four aligners were fabricated from an injection-molded foil using a thermoforming process. The aligners were then heated and placed on a second denture model which had a malocclusion. After cooling, the aligners were in a programmed shape. The movement of a loose, artificial tooth and thus the correction of the malocclusion could be realized by thermal triggering the shape memory effect, at which the aligner corrected a displacement with an arc length of approximately 3.5 mm. The developed maximum force was separately determined to be about 1 N. Moreover, shape recovery of another aligner was realized within 20 h in 37 °C water. In perspective, the present approach can help to reduce the number of orthodontic aligners in therapy and thus avoid excessive material waste. Materials science ; Shape-memory alloy ; Differential scanning calorimetry ; Thermoforming ; Composite material ; Displacement (psychology) ; Glass transition ; Orthodontics ; Polymer Polymer composites and self-healing ; Marine Sponges and Natural Products ; Photochromic and Fluorescence Chemistry
Authors: Qurat ul Ain Asif | Hamayl Asim | Azeem Ghulam Nabi | Muaz Rehman | Aamir Shahzad | Muhammad Kashif | Akhtar Hussain
Source: Physica Scripta (article, 2023-08-22)
Field: Materials Science — Materials Chemistry

First-principles study of metals, metalloids and halogens doped monolayer MoSe<sub>2</sub> to tune its electronic properties Abstract Owing to their small band-gap characteristics, two-dimensional transition metal dichalcogenides (TMDCs) have garnered a lot of attention. Herein, we studied the electronic as well as structural properties of doped monolayered MoSe 2 with different dopants at the selenium (Se) site employing the density functional theory (DFT) using generalized gradient approximation (GGA). To ascertain bonding nature electron localization function (ELF) was used and Phonon spectra computations were done for dynamical stability tests. We systematically explored the electronic properties of monolayer MoSe 2 doped with X-atoms (X comprises of metals Li, Be, Al; metalloids B, Si; non-metals (NMs) C, N, P, O and the NM atoms belonging to halogen group (F, Cl). We compared our outcomes with available experimental and other calculated results in the literature. The appearance of impurity lines in the energy gap causes to diminish the band gaps of doped MoSe 2 . The change in doping site and dopant element results in a significant reduction in the bandgap of doped MoSe 2 . To gain more insight into the electronic properties of X-doped MoSe 2 monolayer, the partial density of states (PDOS) of the dopants and neighbour Mo atoms are attached to the band structures. Our results give pleasing data regarding the optimization of bandgap which shows that halogen dopant provided n-type doping while the rest of the elements provided p-type doping in MoSe 2 , which helps to understand the electrical conductivity in addition to their utilization in semiconductor and other optoelectronic devices. We are optimistic that the findings in this work will help experimentalists to carry out their research on a real-world application, which will also widen the investigation of transition-metal dichalcogenides (TMDs) in other sectors. Dopant ; Materials science ; Doping ; Monolayer ; Band gap ; Density functional theory ; Semiconductor ; Electronic structure ; Hybrid functional ; Halogen ; Chemical physics ; Condensed matter physics ; Nanotechnology ; Computational chemistry ; Optoelectronics ; Chemistry ; Physics ; Organic chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Sepideh Akbaripoor Tafreshi Nejad | Atasheh Soleimani‐Gorgani | Malihe Pishvaei
Source: Iranian Polymer Journal (article, 2023-02-21)
Field: Materials Science — Polymers and Plastics

Multifunctional screen-printed films using polymer nanocomposite based on PPy/TiO2: conductive, photocatalytic, self-cleaning and antibacterial functionalities Materials science ; Screen printing ; Composite material ; Photocatalysis ; Nanocomposite ; Contact angle ; Conductivity ; Emulsion polymerization ; Rheology ; Polymer ; Viscosity ; Polymerization Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Polydiacetylene-based materials and applications
Authors: Samantha L. Flores‐López | Ana Arenillas | Ivan Mikšı́k | J.Á. Menéndez | Miguel A. Montes‐Morán
Source: Materials (article, 2023-03-22)
Field: Chemistry — Analytical Chemistry

Reduced Graphene Oxide Aerogels Cartridges for Solid Phase Extraction of Benzotriazoles UV-benzotriazoles have been identified as water micropollutants that cause serious problems for human health and the environment. Their low concentration in water bodies complicates their detection by direct water analysis, slowing the corrective actions to avoid bioaccumulation. In this regard, the use of graphene-based materials with a high affinity for non-polar molecules has been demonstrated to be a potential tool for the optimal separation and concentration of this type of molecules in solid phase extraction (SPE) processes. This work evaluates the potential of novel reduced graphene oxide aerogels (rGO) as extractants of mixtures of three UV-benzotriazoles in water at low concentrations. These rGO aerogels incorporate graphenic domains into a tough structure of polymeric chains by adding graphene oxide during the synthesis of resorcinol-formaldehyde gels. Aerogels with a different content and ordering of graphenic domains were obtained and characterized using Raman, XRD, SEM and nitrogen adsorption isotherms (-196 °C). The rGO aerogels that performed better as solid phase extractants were those containing 60% rGO. Aerogels with lower rGO contents (40%) required a high-temperature (2000 °C) treatment to render competitive results. The SPE methodology using selected rGO aerogels was optimized by varying the elution solvent, elution time and volume. The best performances, i.e., recoveries of 80-100% and enrichment factors of 12.5-50, were accomplished when using 0.8 mL of tetrahydrofuran (THF) as an elution solvent. As a result, a fast (10 min) and simple extraction method of UV-benzotriazoles in water was attained, achieving a detection limit of 1 ng mL<sup>-1</sup>. Selected aerogels were finally tested for the SPE of spiked samples of river waters, showing a similar performance to that observed with synthetic mixtures. Graphene ; Solid phase extraction ; Oxide ; Elution ; Adsorption ; Extraction (chemistry) ; Solvent ; Aerogel ; Materials science ; Chemical engineering ; Tetrahydrofuran ; Resorcinol ; Nanomaterials ; Raman spectroscopy ; Chemistry ; Chromatography ; Nanotechnology ; Organic chemistry Analytical chemistry methods development ; Gas Sensing Nanomaterials and Sensors ; Electrochemical sensors and biosensors
Authors: Isabel Abánades Lázaro | María Vicent-Morales | Guillermo Mı́nguez Espallargas | Mónica Giménez‐Marqués
Source: Journal of Materials Chemistry B (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Hierarchical mesoporous NanoMUV-2 for the selective delivery of macromolecular drugs Although Metal-organic frameworks (MOFs) have received attention as drug delivery systems, their application in the delivery of macromolecules is limited by their pore size and opening. Herein, we present the synthesis of nanostructured MUV-2, a hierarchical mesoporous iron-based MOF that can store high payloads of the macromolecular drug paclitaxel (<i>ca.</i> 23% w/w), increasing its selectivity towards HeLa cancer cells over HEK non-cancerous cells. Moreover, this NanoMUV-2 permits full degradation under simulated physiological conditions while maintaining biocompatibility, and is amenable to specific surface modifications that increase its cell permeation, efficient cytosol delivery and cancer-targeting effect, further intensifying the cancer selectivity of paclitaxel. Mesoporous material ; Macromolecule ; Materials science ; Nanotechnology ; Chemistry ; Organic chemistry ; Catalysis ; Biochemistry Metal-Organic Frameworks: Synthesis and Applications ; Nanoparticle-Based Drug Delivery ; Nanopore and Nanochannel Transport Studies
Authors: Le Shi | Jędrzej Kobylarczyk | Katarzyna Dziedzic-Kocurek | Jan Staněk | Barbara Sieklucka | Robert Podgajny
Source: Inorganic Chemistry (article, 2023-04-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Site Selectivity for the Spin States and Spin Crossover in Undecanuclear Heterometallic Cyanido-Bridged Clusters Polynuclear molecular clusters offer an opportunity to design new hierarchical switchable materials with collective properties, based on variation of the chemical composition, size, shapes, and overall building blocks organization. In this study, we rationally designed and constructed an unprecedented series of cyanido-bridged nanoclusters realizing new undecanuclear topology: Fe<sup>II</sup>[Fe<sup>II</sup>(bzbpen)]<sub>6</sub>[W<sup>V</sup>(CN)<sub>8</sub>]<sub>2</sub>[W<sup>IV</sup>(CN)<sub>8</sub>]<sub>2</sub>·18MeOH (<b>1</b>), Na<sup>I</sup>[Co<sup>II</sup>(bzbpen)]<sub>6</sub>[W<sup>V</sup>(CN)<sub>8</sub>]<sub>3</sub>[W<sup>IV</sup>(CN)<sub>8</sub>]·28MeOH (<b>2</b>), Na<sup>I</sup>[Ni<sup>II</sup>(bzbpen)]<sub>6</sub>[W<sup>V</sup>(CN)<sub>8</sub>]<sub>3</sub>[W<sup>IV</sup>(CN)<sub>8</sub>]·27MeOH (<b>3</b>), and Co<sup>II</sup>[Co<sup>II</sup>(<i>R</i>/<i>S</i>-pabh)<sub>2</sub>]<sub>6</sub>[W<sup>V</sup>(CN)<sub>8</sub>]<sub>2</sub>[W<sup>IV</sup>(CN)<sub>8</sub>]<sub>2</sub>·26MeOH [<b>4<i>R</i></b> and <b>4<i>S</i></b>; bzbpen = <i>N</i><sup>1</sup>,<i>N</i><sup>2</sup>-dibenzyl-<i>N</i><sup>1</sup>,<i>N</i><sup>2</sup>-bis(pyridin-2-ylmethyl)ethane-1,2-diamine; <i>R</i>/<i>S</i>-pabh = (<i>R</i>/<i>S</i>)-<i>N</i>-(1-naphthyl)-1-(pyridin-2-yl)methanimine], of size up to 11 nm<sup>3</sup>, ca. 2.0 × 2.2 × 2.5 nm (<b>1</b>-<b>3</b>) and ca. 1.4 × 2.5 × 2.5 nm (<b>4</b>). <b>1</b>, <b>2</b>, and <b>4</b> exhibit site selectivity for the spin states and spin transition related to the structural speciation based on subtle exogenous and endogenous effects imposed on similar but distinguishable 3d metal-ion-coordination moieties. <b>1</b> exhibits a mid-temperature-range spin-crossover (SCO) behavior that is more advanced than the previously reported SCO clusters based on octacyanidometallates and an onset of SCO behavior close to room temperature. The latter feature is also present in <b>2</b> and <b>4</b>, which suggests the emergence of Co<sup>II</sup>-centered SCO not observed in previous bimetallic cyanido-bridged Co<sup>II</sup>-W<sup>V/IV</sup> systems. In addition, reversible switching of the SCO behavior in <b>1</b> via a single-crystal-to-single-crystal transformation during desolvation was also documented. Chemistry ; Spin crossover ; Selectivity ; Spin (aerodynamics) ; Spin states ; Crystallography ; Inorganic chemistry ; Organic chemistry ; Catalysis ; Thermodynamics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications
Authors: Javier Carrascosa-Tejedor | Andrea Tummino | Bence Fehér | Attila Kardos | Marina Efstratiou | Maximilian W. A. Skoda | Philipp Gutfreund | Armando Maestro | M. Jayne Lawrence | Richard A. Campbell | Imre Varga
Source: Langmuir (article, 2023-10-15)
Field: Materials Science — Surfaces, Coatings and Films

Effects of Charge Density on Spread Hyperbranched Polyelectrolyte/Surfactant Films at the Air/Water Interface The interfacial structure and morphology of films spread from hyperbranched polyethylene imine/sodium dodecyl sulfate (PEI/SDS) aggregates at the air/water interface have been resolved for the first time with respect to polyelectrolyte charged density. A recently developed method to form efficient films from the dissociation of aggregates using a minimal quantity of materials is exploited as a step forward in enhancing understanding of the film properties with a view to their future use in technological applications. Interfacial techniques that resolve different time and length scales, namely, ellipsometry, Brewster angle microscopy, and neutron reflectometry, are used. Extended structures of both components are formed under a monolayer of the surfactant with bound polyelectrolytes upon film compression on subphases adjusted to pH 4 or 10, corresponding to high and low charge density of the polyelectrolyte, respectively. A rigid film is related to compact conformation of the PEI in the interfacial structure at pH 4, while it is observed that aggregates remain embedded in mobile films at pH 10. The ability to compact surfactants in the monolayer to the same extent as its maximum coverage in the absence of polyelectrolyte is distinct from the behavior observed for spread films involving linear polyelectrolytes, and intriguingly evidence points to the formation of extended structures over the full range of surface pressures. We conclude that the molecular architecture and charge density can be important parameters in controlling the structures and properties of spread polyelectrolyte/surfactant films, which holds relevance to a range of applications, such as those where PEI is used, including CO<sub>2</sub> capture, electronic devices, and gene transfection. Polyelectrolyte ; Monolayer ; Pulmonary surfactant ; Charge density ; Ellipsometry ; Chemical engineering ; Materials science ; Neutron reflectometry ; Brewster's angle ; Sodium dodecyl sulfate ; Chemical physics ; Chemistry ; Nanotechnology ; Thin film ; Polymer ; Organic chemistry ; Optics ; Composite material ; Neutron scattering ; Small-angle neutron scattering Polymer Surface Interaction Studies ; Dendrimers and Hyperbranched Polymers ; Surfactants and Colloidal Systems
Authors: Patrice Limelette | Nicolas Leclerc | Martin Brinkmann
Source: Scientific Reports (article, 2023-11-30)
Field: Materials Science — Polymers and Plastics

Heterogeneous Oriented Structure model of thermoelectric transport in conducting polymers Understanding transport phenomena in conducting polymers (CP) is a main issue in order to optimize their performance and despite intense investigations, the influence of their microstructure remains controversial. By analyzing the thermoelectric measurements performed on highly oriented and non-oriented CP films, we show that an Heterogeneous Oriented Structure (HOSt) model considering both ordered and disordered domains is able to account for the thermoelectric transport in CP. This model unveils the key role of the crystallinity, the anisotropy and the alignment degree of these domains. It points out the importance of the thermal conductivity in the interpretation of the thermopower [Formula: see text] and explains the frequently observed electrical conductivity [Formula: see text] cut-off in the [Formula: see text] curves due to the disordered domains. By varying the alignment degree depending on the orientation and the anisotropy according to the face-on or the edge-on polymers conformation, the HOSt model successfully describes the overall measured thermoelectric properties by demonstrating its applicability to a wide variety of both oriented and non-oriented CP. Seebeck coefficient ; Thermoelectric effect ; Anisotropy ; Materials science ; Crystallinity ; Electrical resistivity and conductivity ; Algorithm ; Machine learning ; Computer science ; Thermodynamics ; Physics Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Advanced Sensor and Energy Harvesting Materials