jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sarita Devi | Aarushi | Sachin Tyagi
Source: RSC Advances (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Porous zinc-discs as nanocatalysts for methylene blue dye treatment in water: sensing, adsorption and photocatalytic degradation This paper reports a zinc derived (ZD) porous nanosystem that has been used for selective sensing, adsorption, and photocatalytic degradation of the known hazardous dye, Methylene blue (MB). Using zinc nitrate and 2-aminoterphthalic acid as precursors, the synthesis has been optimized to yield disc-shaped nanoparticles. This luminescent ZD nanoparticles exhibit absorption and emission wavelengths of 328 nm and 427 nm, respectively at an excitation wavelength of 330 nm. In the presence of MB, there is a sharp decrease in the photoluminescence emission intensity of ZD nanoparticles. The detection limit, quenching constant and the binding constant of ZD nanoparticles with MB are found to be 0.31 × 10<sup>-9</sup> M, 3.30 × 10<sup>6</sup> M<sup>-1</sup> and 2.27 × 10<sup>6</sup> M<sup>-1</sup> respectively. The impact of contact time, initial MB concentration, and pH on the adsorption process were investigated. The equilibrium data fit well with the Langmuir adsorption isotherm model (<i>R</i> <sup>2</sup> = 0.989) and superlatively fitted to the pseudo-second-order rate model (rate constant: 0.00011 g mg<sup>-1</sup> min<sup>-1</sup>; adsorption capacity (<i>q</i> <sub>e, calc.</sub>): 386.1 mg g<sup>-1</sup>; <i>R</i> <sup>2</sup>: 0.990). Further, the MB dye degradation was performed under ultra-violet irradiation and ∼95% MB degradation was achieved within 70 min. The experimental data are well fitted to the pseudo-first order kinetics (<i>R</i> <sup>2</sup>: 0.99; rate constant: 0.015 min<sup>-1</sup>). These disc shaped ZD nanoparticles can not only facilitate the detection, but also the adsorption and photocatalytic degradation of MB, which can be further processed for environmental remediation applications. Methylene blue ; Zinc ; Photocatalysis ; Adsorption ; Nanomaterial-based catalyst ; Degradation (telecommunications) ; Porosity ; Chemistry ; Chemical engineering ; Nuclear chemistry ; Materials science ; Catalysis ; Organic chemistry ; Computer science Nanomaterials for catalytic reactions ; Advanced Nanomaterials in Catalysis ; Carbon and Quantum Dots Applications
Authors: Н. М. Селиванова | А. И. Галеева | Yu. G. Galyametdinov
Source: International Journal of Molecular Sciences (article, 2022-10-30)
Field: Chemistry — Organic Chemistry

Chitosan/Lactic Acid Systems: Liquid Crystalline Behavior, Rheological Properties, and Riboflavin Release In Vitro Chitosan or its derivatives exhibit lyotropic liquid crystalline mesophases under certain conditions due to its semi-rigid structures. This work describes the development of chitosan-based biocompatible systems that include new components: lactic acid and non-ionic surfactants. Polarized optical microscopy studies revealed that these systems are capable of forming gels or lyotropic liquid crystals (LLCs) in a certain range of chitosan and lactic acid concentrations. According to the viscosity studies, the rheological flow of the LLCs can be accurately described by the Casson flow model. The intermolecular interactions of the LLC components were studied by FTIR spectroscopy. According to the FTIR data, hydrogen bonding is supposed to be responsible for the formation of the LLCs. In the studied systems, this LLC complex exists as the [ChitH<sup>+</sup>·CH<sub>3</sub>-CH(OH)-COO<sup>-</sup>] ion pair. The studied gel and LLCs were shown to possess the most prolonged release capabilities for riboflavin among similar binary LLC systems. The supramolecular organization and rheological characteristics of the studied chitosan-based systems were found to affect the release of riboflavin. Chitosan ; Lyotropic ; Chemical engineering ; Rheology ; Lyotropic liquid crystal ; Materials science ; Fourier transform infrared spectroscopy ; Lactic acid ; Supramolecular chemistry ; Liquid crystal ; Organic chemistry ; Chemistry ; Liquid crystalline ; Crystal structure ; Composite material Surfactants and Colloidal Systems ; Proteins in Food Systems ; Polysaccharides Composition and Applications
Authors: Alexander J. Porter | S.L. McHugh | Toyin Omojola | Ian P. Silverwood | Alexander J. O’Malley
Source: Microporous and Mesoporous Materials (article, 2022-12-05)
Field: Chemistry — Inorganic Chemistry

The effect of Si/Al ratio on local and nanoscale water diffusion in H-ZSM-5: A quasielastic neutron scattering and molecular dynamics simulation study The dynamics of water confined in H-ZSM-5 (protonated form of the Zeolite Socony Mobil – 5) has been studied using quasielastic neutron scattering (QENS) and classical molecular dynamics simulations (MD). QENS measurements probed water confined in ZSM-5 samples with Si/Al ratios of 15, 40 and 140 at 2.8 wt% loadings. In the lower silica samples, fitting of the elastic incoherent structure factor (EISF) showed that water diffusion was confined to a sphere (with radii ranging from 3.4 to 4.3 Å), suggesting the mobile water was located within the MFI (framework type of H-ZSM-5) channel intersections, giving localised diffusion coefficients in the range of ∼0.9–1.8 × 10−9 m2s−1. In the high silica zeolite, the diffusion was observed to be far less confined and more long range in nature, with diffusion coefficients significantly higher than in the lower silica systems (∼1.8–4.8 × 10−9 m2s−1). MD simulations further investigated the effect of the Si/Al ratio on water diffusivity at 2.8 wt% loading (9 molecules/unit cell (UC)) in H-ZSM-5 with Si/Al ratio = 15, 47, 95 and fully siliceous. The Si/Al ratio had a significant effect on the MD calculated nanoscale diffusivity of water, reducing the self-diffusion coefficient by a factor of 2 from a fully siliceous system to that with Si/Al = 15, due to the strong coordination and increased residence time of water molecules at the Brønsted acid sites which range from ∼5 ps to ∼2 ps in the Si/Al = 15 and Si/Al = 95 systems respectively. QENS observables, both the EISF and quasielastic line broadenings, were reproduced from the MD trajectories upon sampling the experimental timescale giving both qualitative and quantitative agreement with the QENS experiments. Fitting of the MD calculated EISF showed that the experimentally observed diffusion confined to a sphere of radii ranging from 3.5 to 6.8 Å was also present in our simulations, with diffusion coefficients calculated to within a factor of 0.5 of experiment. Quasielastic neutron scattering ; Diffusion ; Chemistry ; Molecular dynamics ; Thermal diffusivity ; Analytical Chemistry (journal) ; Neutron scattering ; Effective diffusion coefficient ; Self-diffusion ; Molecule ; Materials science ; Chemical physics ; Crystallography ; Scattering ; Thermodynamics ; Small-angle neutron scattering ; Computational chemistry ; Organic chemistry ; Optics ; Physics Zeolite Catalysis and Synthesis ; Chemical Synthesis and Characterization ; Clay minerals and soil interactions
Authors: Xu Lu | A. Díaz | Jun Ma | Dong Wang | Jianying He | Zhiliang Zhang | Roy Johnsen
Source: Scripta Materialia (article, 2022-11-30)
Field: Materials Science — Metals and Alloys

The effect of plastic deformation on hydrogen diffusion in nickel Alloy 625 Recently, several hydrogen-assisted failures have been reported on different nickel alloys used in the subsea oil and gas industries. It is thus essential to correlate hydrogen uptake and diffusion behavior with stress conditions for an in-depth understanding of the failures. This study reports the first-hand finding on hydrogen diffusion behavior in a nickel Alloy 625 under different pre-strain levels by combining the electrochemical permeation test and diffusion model, with a particular focus on the effect of grain boundary carbide. As the multiplication of dislocations was claimed to trap hydrogen atoms and reduce the diffusivity by increasing the strain levels from 0.05 to 0.2, an acceleration in hydrogen diffusivity was however observed when the strain was higher than 0.1. This phenomenon was deduced to be caused by the diffusion highways by the hydrogen-enhanced strain-induced vacancy formation at the grain boundaries and reduced hydrogen trapping by the fractured carbides. Materials science ; Hydrogen ; Diffusion ; Grain boundary ; Nickel ; Grain boundary diffusion coefficient ; Metallurgy ; Carbide ; Alloy ; Thermal diffusivity ; Inconel 625 ; Thermodynamics ; Chemistry ; Microstructure Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Non-Destructive Testing Techniques
Authors: Dezhao Huang | Qiangsheng Sun | Zeyu Liu | Shen Xu | Ronggui Yang | Yanan Yue
Source: Advanced Science (article, 2022-11-17)
Field: Materials Science — Materials Chemistry

Ballistic Thermal Transport at Sub‐10 nm Laser‐Induced Hot Spots in GaN Crystal Ballistic thermal transport at nanoscale hotspots will greatly reduce the performance of a Gallium nitride (GaN) device when its characteristic length reaches the nanometer scale. In this work, the authors develop a tip-enhanced Raman thermometry approach to study ballistic thermal transport within the range of 10 nm in GaN, simultaneously achieving laser heating and measuring the local temperature. The Raman results show that the temperature increase from an Au-coated tip-focused hotspot up to two times higher (40 K) than that in a bare tip-focused region (20 K). To further investigate the possible mechanisms behind this temperature difference, the authors perform electromagnetic simulations to generate a highly focused heating field, and observe a highly localized optical penetration, within a range of 10 nm. The phonon mean free path (MFP) of the GaN substrate can thus be determined by comparing the numerical simulation results with the experimentally measured temperature increase which is in good agreement with the average MFP weighted by the mode-specific thermal conductivity, as calculated from first-principles simulations. The results demonstrate that the phonon MFP of a material can be rapidly predicted through a combination of experiments and simulations, which can find wide application in the thermal management of GaN-based electronics. Materials science ; Thermal conductivity ; Gallium nitride ; Phonon ; Ballistic conduction ; Raman spectroscopy ; Mean free path ; Laser ; Optoelectronics ; Nanoscopic scale ; Atmospheric temperature range ; Thermal ; Nanotechnology ; Optics ; Condensed matter physics ; Composite material Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; GaN-based semiconductor devices and materials
Authors: Andrea Lombardi | Andrea Fochetti | Pamela Vignolini | Margherita Campo | Alessandra Durazzo | Massimo Lucarini | Débora Puglia | Francesca Luzi | Marco Papalini | Monia Renzi | Andrea Cavallo | Roberta Bernini
Source: Antioxidants (review, 2022-10-20)
Field: Materials Science — Biomaterials

Natural Active Ingredients for Poly (Lactic Acid)-Based Materials: State of the Art and Perspectives This review describes the state of the art in the field of poly (lactic acid) (PLA)-based materials activated by natural compounds and extracts (active ingredients, AIs) from plant sources for food and biomedical applications. With a multidisciplinary approach, after a description of the synthesis and properties of PLA, special attention was paid to the chemical properties and unconventional extraction technologies of AIs used for PLA activation. Innovative techniques for the incorporation of AIs into PLA; characterization and the antioxidant and antimicrobial properties of the novel materials were discussed. In view of future perspectives, this study has evidenced that some aspects need to be further investigated from joint research between academia and industry, according to the green chemistry principles and circular economy strategy. Lactic acid ; Biochemical engineering ; Active ingredient ; Chemistry ; Antimicrobial ; Nanotechnology ; Organic chemistry ; Materials science ; Engineering ; Biology ; Bacteria ; Pharmacology biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Carbon dioxide utilization in catalysis
Authors: Zhihui Wang | Wei Zhang | Cuiqing Li | Chen Zhang
Source: Catalysts (article, 2022-11-20)
Field: Materials Science — Materials Chemistry

Recent Progress of Hydrogenation and Hydrogenolysis Catalysts Derived from Layered Double Hydroxides Layered double hydroxides (LDHs), also known as hydrotalcite-like compounds, are widely used in many fields due to their unique structural advantages. Based on LDHs, a wide range of metal catalysts could be synthesized with high metal dispersion, tunable acid-base properties, facile but flexible preparation methods, strong metal-support interaction, and thermal stability. Owing to these outstanding advantages, LDH-derived materials manifest great potential as catalysts, particularly in hydrogenation and hydrogenolysis reactions. More than 200 papers published in the past five years in this field clearly indicated the rapid development of these materials. In this respect, it is imperative and essential to provide a timely review to summarize the current progress and motivate greater research effort on hydrogenation and hydrogenolysis catalysts derived from LDHs. In this review, the applications of LDH-derived materials as heterogeneous catalysts in various hydrogenation and hydrogenolysis reactions were comprehensively discussed. Hydrogenation of unsaturated chemical bonds, hydrodeoxygenation of oxygenated compounds, hydrogenolysis of carbon–carbon bonds and hydrogenation of nitrites and nitriles were described. This review demonstrates the extraordinary potentials of LDH-derived catalysts in hydrogenation and hydrogenolysis reactions, and it is undoubted that LDH-derived catalysts will play an even more significant role in the foreseeable future. Hydrogenolysis ; Layered double hydroxides ; Catalysis ; Hydrodeoxygenation ; Chemistry ; Hydrotalcite ; Hydrodenitrogenation ; Organic chemistry ; Materials science ; Selectivity ; Hydrodesulfurization Layered Double Hydroxides Synthesis and Applications ; Catalysis for Biomass Conversion ; Nanomaterials for catalytic reactions
Authors: Michael Andresini | Sébastien Carret | Leonardo Degennaro | Fulvio Ciriaco | Jean‐François Poisson | Renzo Luisi
Source: Chemistry - A European Journal (article, 2022-07-21)
Field: Chemistry — Organic Chemistry

Multistep Continuous Flow Synthesis of Isolable NH<sub>2</sub>‐Sulfinamidines via Nucleophilic Addition to Transient Sulfurdiimide The growing interest in novel sulfur pharmacophores led to recent advances in the synthesis of some S(IV) and S(VI) motifs. However, preparation and isolation of uncommon primary sulfinamidines, the aza-analogues of sulfinamides, is highly desirable. Here we report a multistep continuous flow synthesis of poorly explored NH<sub>2</sub> -sulfinamidines by nucleophilic attack of organometallic reagents to in situ prepared N-(trimethylsilyl)-N-trityl-λ<sup>4</sup> -sulfanediimine (Tr-N=S=N-TMS). The transformation can additionally be realized under mild conditions, at room temperature, via a highly chemoselective halogen-lithium exchange of aryl bromides and iodides with n-butyllithium. Moreover, the synthetic potential of the methodology was assessed by exploring further manipulations of the products and accessing novel S(IV) analogues of celecoxib, tasisulam, and relevant sulfinimidoylureas. Transient (computer programming) ; Nucleophile ; Chemistry ; Continuous flow ; Nucleophilic addition ; Medicinal chemistry ; Physics ; Organic chemistry ; Computer science ; Mechanics ; Catalysis ; Operating system Synthesis and Catalytic Reactions ; Sulfur-Based Synthesis Techniques
Authors: Tin Mak | Jamie Rossjohn | Dene R. Littler | Miaomiao Liu | Ronald J. Quinn
Source: ACS Bio & Med Chem Au (article, 2022-05-18)
Field: Chemistry — Spectroscopy

Collision-Induced Affinity Selection Mass Spectrometry for Identification of Ligands Hyphenated mass spectrometry has been used to identify ligands binding to proteins. It involves mixing protein and compounds, separation of protein-ligand complexes from unbound compounds, dissociation of the protein-ligand complex, separation to remove protein, and injection of the supernatant into a mass spectrometer to observe the ligand. Here we report collision-induced affinity selection mass spectrometry (CIAS-MS), which allows separation and dissociation inside the instrument. The quadrupole was used to select the ligand-protein complex and allow unbound molecules to be exhausted to vacuum. Collision-induced dissociation (CID) dissociated the protein-ligand complex, and the ion guide and resonance frequency were used to selectively detect the ligand. A known SARS-CoV-2 Nsp9 ligand, oridonin, was successfully detected when it was mixed with Nsp9. We provide proof-of-concept data that the CIAS-MS method can be used to identify binding ligands for any purified protein. Chemistry ; Mass spectrometry ; Dissociation (chemistry) ; Ligand (biochemistry) ; Collision-induced dissociation ; Protein ligand ; Target protein ; Chromatography ; Tandem mass spectrometry ; Molecule ; Analytical Chemistry (journal) ; Biochemistry ; Physical chemistry ; Organic chemistry ; Receptor Mass Spectrometry Techniques and Applications ; Analytical chemistry methods development ; Ion-surface interactions and analysis
Authors: Daniel Frey | Ju Hee Shin | Christopher Musco | Miguel A. Modestino
Source: Reaction Chemistry & Engineering (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Chemically-informed data-driven optimization (ChIDDO): leveraging physical models and Bayesian learning to accelerate chemical research A method combining information from both experiments and physics-based models is used to improve experimental Bayesian optimization. Bayesian optimization ; Bayesian probability ; Computer science ; Machine learning ; Bayesian inference ; Experimental data ; Artificial intelligence ; Data science ; Mathematics ; Statistics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Process Optimization and Integration
Authors: Miao Liu | Sheng Meng
Source: Scientia Sinica Chimica (article, 2022-09-27)
Field: Materials Science — Materials Chemistry

Atomly.net materials database and its application in inorganic chemistry <p indent="0mm">“Big data + inorganic chemistry”, an emerging scientific discipline, creates new and important tools to futurize computational materials science. Leveraging this idea, Atomly is founded as a world-class inorganic materials database that is developed and based in China. This article presents the engineering details, demonstrates viable applications of the Atomly database, and primarily introduces the new tools and methodologies that are advancing the field of chemical syntheses, such as thermodynamic stability estimation, reaction path evaluation, artificial intelligence-guided property prediction, and big-data analysis. We hope that the Atomly database and innovative techniques can serve as useful tools to advance chemical science. Net (polyhedron) ; Database ; Computer science ; Chemistry ; Mathematics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; X-ray Diffraction in Crystallography
Authors: Liberata Guadagno | Spiros Pantelakis | Andreas Strohmayer | Marialuigia Raimondo
Source: Aerospace (article, 2022-04-16)
Field: Materials Science — Materials Chemistry

High-Performance Properties of an Aerospace Epoxy Resin Loaded with Carbon Nanofibers and Glycidyl Polyhedral Oligomeric Silsesquioxane This paper proposes a new multifunctional flame retardant carbon nanofiber/glycidyl polyhedral oligomeric silsesquioxane (GPOSS) epoxy formulation specially designed for lightweight composite materials capable of fulfilling the ever-changing demands of the future aerospace industry. The multifunctional resin was designed to satisfy structural and functional requirements. In particular, this paper explores the advantages deriving from the combined use of GPOSS and CNFs (short carbon nanofibers) to obtain multifunctional resins. The multifunctional material was prepared by incorporating in the epoxy matrix heat-treated carbon nanofibers (CNFs) at the percentage of 0.5 wt% and GPOSS compound at 5 wt% in order to increase the mechanical performance, electrical conductivity, thermal stability and flame resistance property of the resulting nanocomposite. Dynamic mechanical analysis (DMA) shows that the values of the Storage Modulus (S.M.) of the resin alone and the resin containing solubilized GPOSS nanocages are almost similar in a wide range of temperatures (from 30 °C to 165 °C). The presence of CNFs, in the percentage of 0.5 wt%, determines an enhancement in the S.M. of 700 MPa from −30 °C to 180 °C with respect to the resin matrix and the resin/GPOSS systems. Hence, a value higher than 2700 MPa is detected from 30 °C to 110 °C. Furthermore, the electrical conductivity of the sample containing both GPOSS and CNFs reaches the value of 1.35 × 10−1 S/m, which is a very satisfying value to contrast the electrical insulating property of the epoxy systems. For the first time, TUNA tests have been performed on the formulation where the advantages of GPOSS and CNFs are combined. TUNA investigation highlights an electrically conductive network well distributed in the sample. The ignition time of the multifunctional nanocomposite is higher than that of the sample containing GPOSS alone of about 35%. Silsesquioxane ; Epoxy ; Materials science ; Nanocages ; Carbon nanofiber ; Composite material ; Nanocomposite ; Nanofiber ; Thermal stability ; Dynamic mechanical analysis ; Fire retardant ; Composite number ; Carbon fibers ; Polymer ; Chemical engineering ; Carbon nanotube ; Catalysis ; Chemistry ; Organic chemistry Silicone and Siloxane Chemistry ; Flame retardant materials and properties ; Fiber-reinforced polymer composites
Authors: Minki Kim | Min Young Ha | Woo‐Bin Jung | Jeesoo Yoon | Euichul Shin | Il‐doo Kim | Won Bo Lee | YongJoo Kim | Hee-Tae Jung
Source: Advanced Materials (article, 2022-05-01)
Field: Materials Science — Materials Chemistry

Searching for an Optimal Multi‐Metallic Alloy Catalyst by Active Learning Combined with Experiments (Adv. Mater. 19/2022) Hydrogen Evolution Reaction In article number 2108900, Won Bo Lee, YongJoo Kim, Hee-tae Jung, and co-workers report a methodology to efficiently search for optimal multi-metallic alloy catalysts by combination of experiment and active learning. By this approach, it is possible to find a specific optimal component and composition of catalyst for the hydrogen evolution reaction in the studied system. This method can be applied to any kind of reaction regardless of its own catalytic background. Materials science ; Catalysis ; Alloy ; Metal ; Hydrogen ; Component (thermodynamics) ; Chemical engineering ; Metallurgy ; Thermodynamics ; Organic chemistry ; Chemistry ; Physics Machine Learning in Materials Science