jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hassan H. Hammud | Nadeem S. Sheikh | Ihab Shawish | Hawra A. Bukhamsin | Dolayl E. Al-Hudairi | Angelina L. X. Wee | Malai Haniti S. A. Hamid | Sarah A. Maache | Hessa H. Al‐Rasheed | Assem Barakat | Ayman El‐Faham | Hany M. Abd El‐Lateef
Source: Royal Society Open Science (article, 2024-05-01)
Field: Materials Science — Materials Chemistry

Bis(dimethylpyrazolyl)-aniline- <i>s</i> -triazine derivatives as efficient corrosion inhibitors for C-steel and computational studies 4,6-Bis(3,5-dimethyl-<i>1H</i>-pyrazol-1-yl)-<i>N</i>-phenyl-1,3,5-triazin-2-amine (<b>PTA-1</b>), <i>N</i>-(4-bromophenyl)-4,6-bis(3,5-dimethyl-<i>1H</i>-pyrazol-1-yl)-1,3,5-triazin-2-amine (<b>PTA-2</b>) and 4,6-bis(3,5-dimethyl-<i>1H</i>-pyrazol-1-yl)-<i>N</i>-(4-methoxyphenyl)-1,3,5-triazin-2-amine (<b>PTA-3</b>) were synthesized and characterized. Their corrosion inhibition of carbon C-steel in 0.25 M H<sub>2</sub>SO<sub>4</sub> was studied by electrochemical impedance. The inhibition efficiency (IE%) of triazine was superior due to the cumulative inhibition of triazine core structure and pyrazole motif. Potentiodynamic polarizations suggested that <i>s</i>-triazine derivatives behave as mixed type inhibitors. The IE% values were 96.5% and 93.4% at 120 ppm for inhibitor <b>PTA-2</b> and <b>PTA-3</b> bearing -Br and -OCH<sub>3</sub> groups on aniline, respectively. While <b>PTA-1</b> without an electron donating group showed only 79.0% inhibition at 175 ppm. The adsorption of triazine derivatives followed Langmuir and Frumkin models. The values of adsorption equilibrium constant <i>K</i>°<sub>ads</sub> and free energy change Δ<i>G</i>°<sub>ads</sub> revealed that adsorption of inhibitor onto steel surface was favoured. A corrosion inhibition mechanism was proposed suggesting the presence of physical and chemical interactions. Density functional theory computational investigation corroborated nicely with the experimental results. Monte Carlo simulation revealed that the energy associated with the metal/adsorbate arrangement d<i>E</i> <sub>ads</sub>/d<i>N</i> <sub>i</sub>, for both forms of <b>PTA-2</b> and <b>PTA-3</b> with electron donating groups (-439.73 and -436.62 kcal mol<sup>-1</sup>) is higher than that of <b>PTA-1</b> molecule (-428.73 kcal mol<sup>-1</sup>). This aligned with experimental inhibition efficiency results. Triazine ; Aniline ; Adsorption ; Electrochemistry ; Amine gas treating ; Pyrazole ; Chemistry ; Langmuir adsorption model ; Medicinal chemistry ; Corrosion ; Cycloaddition ; Nuclear chemistry ; Polymer chemistry ; Physical chemistry ; Organic chemistry Corrosion Behavior and Inhibition ; Synthesis and Characterization of Heterocyclic Compounds ; Concrete Corrosion and Durability
Authors: Goktug Ercakir | Gokhan Onder Aksu | Seda Keskın
Source: The Journal of Chemical Physics (article, 2024-02-28)
Field: Chemistry — Inorganic Chemistry

High-throughput computational screening of MOF adsorbents for efficient propane capture from air and natural gas mixtures In this study, we used a high-throughput computational screening approach to examine the potential of metal-organic frameworks (MOFs) for capturing propane (C3H8) from different gas mixtures. We focused on Quantum MOF (QMOF) database composed of both synthesized and hypothetical MOFs and performed Grand Canonical Monte Carlo (GCMC) simulations to compute C3H8/N2/O2/Ar and C3H8/C2H6/CH4 mixture adsorption properties of MOFs. The separation of C3H8 from air mixture and the simultaneous separation of C3H8 and C2H6 from CH4 were studied for six different adsorption-based processes at various temperatures and pressures, including vacuum-swing adsorption (VSA), pressure-swing adsorption (PSA), vacuum-temperature swing adsorption (VTSA), and pressure-temperature swing adsorption (PTSA). The results of molecular simulations were used to evaluate the MOF adsorbents and the type of separation processes based on selectivity, working capacity, adsorbent performance score, and regenerability. Our results showed that VTSA is the most effective process since many MOFs offer high regenerability (>90%) combined with high C3H8 selectivity (>7 × 103) and high C2H6 + C3H8 selectivity (>100) for C3H8 capture from air and natural gas mixtures, respectively. Analysis of the top MOFs revealed that materials with narrow pores (<10 Å) and low porosities (<0.7), having aromatic ring linkers, alumina or zinc metal nodes, typically exhibit a superior C3H8 separation performance. The top MOFs were shown to outperform commercial zeolite, MFI for C3H8 capture from air, and several well-known MOFs for C3H8 capture from natural gas stream. These results will direct the experimental efforts to the most efficient C3H8 capture processes by providing key molecular insights into selecting the most useful adsorbents. Vacuum swing adsorption ; Propane ; Adsorption ; Metal-organic framework ; Zeolite ; Selectivity ; Natural gas ; Materials science ; Pressure swing adsorption ; Chemical engineering ; Chemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Phase Equilibria and Thermodynamics ; Zeolite Catalysis and Synthesis
Authors: Jiarui Zhang | Hao Zhang | Jack F. Douglas
Source: The Journal of Chemical Physics (article, 2024-03-21)
Field: Materials Science — Materials Chemistry

A closer examination of the nature of atomic motion in the interfacial region of crystals upon approaching melting Although crystalline materials are often conceptualized as involving a static lattice configuration of particles, it has recently become appreciated that string-like collective particle exchange motion is a ubiquitous and physically important phenomenon in both the melting and interfacial dynamics of crystals. This type of collective motion has been evidenced in melting since early simulations of hard disc melting by Alder et al. [Phys. Rev. Lett. 11(6), 241–243 (1963)], but a general understanding of its origin, along with its impact on melting and the dynamics of crystalline materials, has been rather slow to develop. We explore this phenomenon further by focusing on the interfacial dynamics of a model crystalline Cu material using molecular dynamics simulations where we emphasize the geometrical nature and spatial extent of the atomic trajectories over the timescale that they are caged, and we also quantify string-like collective motion on the timescale of the fast β-relaxation time, τf, i.e., “stringlets.” Direct visualization of the atomic trajectories in their cages over the timescale over which the cage persists indicates that they become progressively more anisotropic upon approaching the melting temperature Tm. The stringlets, dominating the large amplitude atomic motion in the fast dynamics regime, are largely localized to the crystal interfacial region and correspond to “excess” modes in the density of states that give rise to a “boson peak.” Moreover, interstitial point defects occur in direct association with the stringlets, demonstrating a link between classical defect models of melting and more recent studies of melting emphasizing the role of this kind of collective motion. Melting point ; Chemical physics ; Relaxation (psychology) ; Collective motion ; Molecular dynamics ; Melting-point depression ; Condensed matter physics ; Physics ; Materials science ; Classical mechanics ; Quantum mechanics Material Dynamics and Properties ; High-pressure geophysics and materials ; Theoretical and Computational Physics
Authors: Imran Ullah | Reinhard B. Neder | Mushtaq Ahmad | Abdul Qadir Khan | Abdur Rauf | Abdulrahman Alshammari | Norah A. Albekairi
Source: Green Processing and Synthesis (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Antimicrobial activities and neuroprotective potential for Alzheimer’s disease of pure, Mn, Co, and Al-doped ZnO ultra-small nanoparticles Abstract The current research aimed to gain insights into the synthesis, characterization, and biomedical applications of ultra-small (US) zinc oxide (ZnO) and manganese (Mn), cobalt (Co), aluminum (Al)-doped ZnO nanoparticles (NPs). These NPs were synthesized using the sol–gel method and treated with various organic ligand molecules, serving as surface modifiers and stabilizers. The influence of ligand molecules on the growth kinetics was observed by monitoring the synthesis time until gel formation, which revealed that the ligand molecules significantly slowed down gelation. Moreover, the shape and final size of NPs were also analyzed. X-ray diffraction (XRD) confirmed single-phase crystallization in all samples. Ultraviolet-visible (UV-Vis) spectroscopy revealed a broad absorbance peak in the range of 347–355 nm. Tauc’s method estimated an optical bandgap of 3.1–3.16 eV. Infrared Fourier transform (FT-IR) spectroscopy corroborated the formation of ZnO NPs decorated with various functional groups. Structural studies were performed using DISCUS software, where all necessary parameters were refined, and suggested a crystallite/NP size in the range of 3–10 nm. The citrate molecule (cit), a capping agent, exhibits the smallest crystallite/NPs. The samples were explored for antimicrobial and anti-acetylcholinesterase enzyme (AChE) activities. Among all samples, only 3–5% Mn-doped ZnO with acetate (ac) molecules as ligands showed antimicrobial activities at different concentrations. Moreover, 3% and 5% Co-doped ZnO with ac, and 3% Co-doped ZnO with dimethyl- l -tartrate (dmlt) and cit, were also active at various concentrations against Gram-positive bacteria, methicillin-resistant Staphylococcus aureus (MRSA), and Bacillus cereus (BC). The highest zone of inhibition of 7.5 ± 0.2 mm against MRSA and 10.0 mm for BC were observed. The lowest zone of inhibition was reported as 3.25 ± 0.25 mm against MRSA and 3.0 mm against BC. A direct relationship between the zone of inhibition and the concentration was observed. ZnO NPs inhibit 87.39 ± 0.002% AChE, while 3% Al-doped, 3 and 5% Co-doped NPs inhibit 78.8 ± 0.017%, 56.2 ± 0.002%, and 62.7 ± 0.051% AChE, respectively. An intermediate response of AChE inhibition was observed: 42.0 ± 0.018% for 3% Mn-doped NPs and 32.6 ± 0.0034% for 5% Mn-doped NPs. Various strategies were employed to further optimize their activities. Antimicrobial ; Neuroprotection ; Doping ; Nanoparticle ; Chemistry ; Materials science ; Nanotechnology ; Medicine ; Pharmacology ; Organic chemistry ; Optoelectronics Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis ; Medicinal Plants and Neuroprotection
Authors: Nguyen Dinh Luyen | Trần Thanh Tâm Toàn | Nguyen Mau Thanh
Source: Vietnam Journal of Chemistry (article, 2024-04-15)
Field: Chemistry — Electrochemistry

Voltammetry determination of Cd(II) and Pb(II) at TiO<sub>2</sub>/reduced graphene oxide modified electrodes Abstract In this article, a TiO 2 /reduced graphene oxide (rGO) composite was synthesized from rGO and soluble titanium hydroxide‐peroxide complexes. The obtained materials were characterized by X‐ray diffraction, scanning electron microscopy, nitrogen adsorption/desorption, Raman spectroscopy and energy dispersive X‐ray spectroscopy‐elementary mapping. The TiO 2 /rGO composite was used as an electrode modifier for developing an electrochemical sensor to simultaneous analysis of Cd(II) and Pb(II) by using differential pulse anodic stripping voltammetry (DP‐ASV). Under optimal conditions, the linear correlation between the stripping peak current and the metal ion concentration is good in the range of 5–100 ppb for both metals ( R 2 ≥ 0.998), and a low detection limit (3.17 ppb for Cd(II) and 2.42 ppb for Pb(II)) was obtained. The interference study revealed that some metal cations had little influence on the DP‐ASV signals of Cd(II) and Pb(II). In addition, the developed electrode exhibited satisfied reproducibility and repeatability. The TiO 2 /rGO‐modified electrode was tested toward the detection of Cd(II) and Pb(II) in river waters and the obtained exceptional recoveries and results were further associated with AAS results. This study indicates that the TiO 2 /rGO composite might be an alternative for practical applications in the electrochemical determination of heavy metal ions in aquatic solutions. Graphene ; Anodic stripping voltammetry ; Materials science ; Oxide ; Differential pulse voltammetry ; Metal ions in aqueous solution ; Cyclic voltammetry ; Analytical Chemistry (journal) ; Detection limit ; Electrochemistry ; Electrode ; Voltammetry ; Raman spectroscopy ; Stripping (fiber) ; Inorganic chemistry ; Nuclear chemistry ; Chemistry ; Metal ; Nanotechnology ; Chromatography Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Yudishter | Rafeeya Shams | Kshirod Kumar Dash
Source: Food Science and Biotechnology (review, 2024-09-23)
Field: Materials Science — Materials Chemistry

Polysaccharide nanoparticles as building blocks for food processing applications: A comprehensive review Polysaccharide ; Nanoparticle ; Nanotechnology ; Chemistry ; Business ; Materials science ; Biochemistry Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging ; Graphene and Nanomaterials Applications
Authors: Hermann Muhammad | Mohamed Mézouar | Gastón Garbarino | Tomasz Porȩba | Giorgia Confalonieri | Matteo Ceppatelli | Manuel Serrano‐Ruiz | Maurizio Peruzzini | F. Datchi
Source: Nanoscale (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Anisotropic thermo-mechanical response of layered hexagonal boron nitride and black phosphorus: application as a simultaneous pressure and temperature sensor Hexagonal boron nitride (hBN) and black phosphorus (bP) are crystalline materials that can be seen as ordered stackings of two-dimensional layers, which lead to outstanding anisotropic physical properties. Knowledge of the thermal equations of state of hBN and bP is of great interest in the field of 2D materials for a better understanding of their anisotropic thermo-mechanical properties and exfoliation mechanism towards the preparation of important single-layer materials like hexagonal boron nitride nanosheets and phosphorene. Despite several theoretical and experimental studies, important uncertainties remain in the determination of the thermoelastic parameters of hBN and bP. Here, we report accurate thermal expansion and compressibility measurements along the individual crystallographic axes, using <i>in situ</i> high-temperature and high-pressure high-resolution synchrotron X-ray diffraction. In particular, we have quantitatively determined the subtle variations of the in-plane and volumetric thermal expansion coefficients and compressibility parameters by subjecting these materials to hydrostatic conditions and by collecting a large number of data points in small pressure and temperature increments. In addition, based on the anisotropic behavior of bP, we propose the use of this material as a sensor for the simultaneous determination of pressure and temperature in the range of 0-5 GPa and 298-1700 K, respectively. Hexagonal boron nitride ; Anisotropy ; Materials science ; Black phosphorus ; Boron ; Phosphorus ; Boron nitride ; Diffraction ; Nitride ; Thermal ; Hexagonal crystal system ; Composite material ; Optoelectronics ; Nanotechnology ; Crystallography ; Metallurgy ; Optics ; Layer (electronics) ; Thermodynamics ; Chemistry 2D Materials and Applications ; Boron and Carbon Nanomaterials Research ; MXene and MAX Phase Materials
Authors: Yuki Nagai | Yutaka Iwasaki | Koichi Kitahara | Yoshiki Takagiwa | Kaoru Kimura | Motoyuki Shiga
Source: Physical Review Letters (article, 2024-05-10)
Field: Materials Science — Materials Chemistry

High-Temperature Atomic Diffusion and Specific Heat in Quasicrystals A quasicrystal is an ordered but nonperiodic structure understood as a projection from a higher-dimensional periodic structure. Some physical properties of quasicrystals are different from those of conventional solids. An anomalous increase in heat capacity at high temperatures has been discussed for over two decades as a manifestation of a hidden high dimensionality of quasicrystals. A plausible candidate for this origin has been the phason, which has excitation modes originating from the additional atomic rearrangements introduced by the quasiperiodic order, which can be understood in terms of shifting a higher-dimensional lattice. However, most theoretical studies of phasons have used toy models. A theoretical study of the heat capacity of realistic quasicrystals or their approximants has yet to be conducted because of the huge computational complexity. To bridge this gap between experiment and theory, we show experiments and molecular simulations on the same material, an Al-Pd-Ru quasicrystal, and its approximants. We show that at high temperatures, aluminum atoms diffuse with discontinuouslike jumps, and the diffusion paths of the aluminum can be understood in terms of jumps corresponding to hyperatomic-fluctuations-associated atomic rearrangements of the phason degrees of freedom. It is concluded that the anomaly in the heat capacity of quasicrystals arises from the hyperatomic fluctuations that play a role in diffusive Nambu-Goldstone modes. Phason ; Quasicrystal ; Quasiperiodic function ; Condensed matter physics ; Physics ; Lattice (music) ; Heat capacity ; Curse of dimensionality ; Materials science ; Statistical physics ; Thermodynamics Quasicrystal Structures and Properties ; X-ray Diffraction in Crystallography ; Mineralogy and Gemology Studies
Authors: Kerim Karabacak
Source: Energy Storage and Conversion (article, 2024-04-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Towards sustainable solar energy solutions: Harnessing supercapacitors in PV systems The integration of supercapacitors in photovoltaic (PV) energy systems holds immense potential for enhancing energy storage, reliability, and efficiency. This article provides a comprehensive overview of recent advancements, challenges, and opportunities in the utilization of supercapacitors within PV systems. Fundamental principles of supercapacitor operation, including charge storage mechanisms and electrode materials, are discussed, highlighting their unique advantages such as high power density and rapid charge/discharge capabilities. Various integration strategies, including parallel and series configurations, as well as system-level control algorithms, are examined to optimize energy management and performance. Case studies and real-world examples demonstrate the effectiveness of integrated PV and supercapacitor systems across different applications and scales. According to the results of the research, 235 publications have been made on the subject in the last fifteen years, and the number of publications has doubled in the last five years. Additionally, future research directions focus on improving energy density, efficiency, and cost-effectiveness, as well as addressing challenges related to temperature sensitivity and system scalability. Overall, the integration of supercapacitors in PV systems offers promising solutions for advancing sustainable energy solutions and accelerating the transition towards a cleaner, greener future. Supercapacitor ; Sustainable energy ; Photovoltaic system ; Solar energy ; Environmental economics ; Business ; Environmental science ; Renewable energy ; Engineering physics ; Engineering ; Electrical engineering ; Physics ; Economics ; Capacitance Supercapacitor Materials and Fabrication
Authors: Xiaojie Yan | Xueying Zhao | Mingde Fan | Wenfu Zheng | Guanxiong Zhu | Bin Li | Le Wang
Source: International Journal of Nanomedicine (article, 2024-04-01)
Field: Chemistry — Organic Chemistry

Acidic Environment-Responsive Metal Organic Framework-Mediated Dihydroartemisinin Delivery for Triggering Production of Reactive Oxygen Species in Drug-Resistant Lung Cancer This pH-responsive release mechanism enhanced the targeting efficiency of DHA towards tumor cells, thereby increasing drug concentration in tumor sites with negligible side effects. Herein, D-ZIF holds great promise for curing cancers with minimal adverse effects. Bioavailability ; In vivo ; Dihydroartemisinin ; Pharmacology ; Drug delivery ; Chemistry ; Cytotoxicity ; Biocompatibility ; Cancer cell ; Materials science ; Biophysics ; Cancer research ; In vitro ; Biochemistry ; Nanotechnology ; Cancer ; Medicine ; Biology ; Organic chemistry Quinazolinone synthesis and applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Renato Rabelo | Luminita Marilena Toma | Abdeslem Bentama | Salah‐Eddine Stiriba | Rafael Ruiz-Garcı́a | Joan Cano
Source: Magnetochemistry (article, 2024-12-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring Spin-Crossover Cobalt(II) Single-Ion Magnets as Multifunctional and Multiresponsive Magnetic Devices: Advancements and Prospects in Molecular Spintronics and Quantum Computing Technologies Spin-crossover (SCO) and single-ion magnets (SIMs), or their mixed SCO-SIM derivatives, are a convenient solution in the evolution from molecular magnetism toward molecular spintronics and quantum computing. Herein, we report on the current trends and future directions on the use of mononuclear six-coordinate CoII SCO-SIM complexes with potential opto-, electro-, or chemo-active 2,6-pyridinediimine (PDI)- and 2,2′:6′,2′-terpyridine (TERPY)-type ligands as archetypical examples of multifunctional and multiresponsive magnetic devices for applications in molecular spintronics and quantum computing technologies. This unique class of spin-crossover cobalt(II) molecular nanomagnets is particularly well suited for addressing and scaling on different supports, like metal molecular junctions or carbon nanomaterials (CNMs) and metal–organic frameworks (MOFs) or metal-covalent organic frameworks (MCOFs), in order to measure the single-molecule electron transport and quantum coherence properties, which are two major challenges in single-molecule spintronics (SMS) and quantum information processing (QIP). Spintronics ; Spin crossover ; Molecular magnets ; Nanotechnology ; Cobalt ; Magnet ; Spin (aerodynamics) ; Materials science ; Condensed matter physics ; Physics ; Magnetic field ; Ferromagnetism ; Quantum mechanics ; Magnetization Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications