jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Afifah Nur Aisyah | Dwi Ni’maturrohmah | Riandy Putra | Syaiful Ichsan | Grandprix T.M. Kadja | Witri Wahyu Lestari
Source: International Journal of Technology (article, 2023-04-03)
Field: Chemistry — Analytical Chemistry

Nickel Supported on MIL-96(Al) as an Efficient Catalyst for Biodiesel and Green Diesel Production from Crude Palm Oil&#x0D;&#x0D; In this study, a new class of heterogeneous catalyst in the form of metal-organic frameworks (MOFs), namely Material of Institute Lavoisier-96(Al), which is called MIL-96(Al), was employed for the production of biodiesel and green diesel. The Thermogravimetric analysis ; Catalysis ; Crystallinity ; Materials science ; Fourier transform infrared spectroscopy ; Biodiesel production ; Nickel ; Scanning electron microscope ; Biodiesel ; Diesel fuel ; Chemical engineering ; Metal-organic framework ; Nuclear chemistry ; Chemistry ; Composite material ; Organic chemistry ; Metallurgy ; Adsorption Petroleum Processing and Analysis ; Metal-Organic Frameworks: Synthesis and Applications ; Biodiesel Production and Applications
Authors: Guang‐Bin Shen | Bao‐Chen Qian | Guang-Ze Luo | Yan‐Hua Fu | Xiao‐Qing Zhu
Source: ACS Omega (article, 2023-08-21)
Field: Chemistry — Inorganic Chemistry

Thermodynamic Evaluations of Amines as Hydrides or Two Hydrogen Ions Reductants and Imines as Protons or Two Hydrogen Ions Acceptors, as Well as Their Application in Hydrogenation Reactions Since the hydrogenation of imines (X) and the dehydrogenation of amines (XH<sub>2</sub>) generally involve the two hydrogen ions (H<sup>-</sup> + H<sup>+</sup>) transfer, the thermodynamic abilities of various amines releasing hydrides or two hydrogen ions as well as various imines accepting protons or two hydrogen ions are important and characteristic physical parameters. In this work, the p<i>K</i><sub>a</sub> values of 84 protonated imines (XH<sup>+</sup>) in acetonitrile were predicted. Combining Gibbs free energy changes of amines releasing hydrides in acetonitrile from our previous work with the p<i>K</i><sub>a</sub>(XH<sup>+</sup>) values, the Gibbs free energy changes of amines releasing two hydrogen ions and imines accepting two hydrogen ions were derived using Hess's law by constructing thermochemical cycles, and the thermodynamic evaluations of amines as hydrides or two hydrogen ions reductants and imines as protons or two hydrogen ions acceptors are well compared and discussed. Eventually, the practical application of thermodynamic data for amines and imines on hydrogenation feasibility, mechanism, and possible elementary steps was shown and discussed in this paper from the point of thermodynamics. Gibbs free energy ; Chemistry ; Hydrogen ; Dehydrogenation ; Ion ; Protonation ; Acetonitrile ; Inorganic chemistry ; Enthalpy ; Electrolyte ; Physical chemistry ; Thermodynamics ; Organic chemistry ; Catalysis Asymmetric Hydrogenation and Catalysis ; Chemical Reaction Mechanisms ; Catalysis for Biomass Conversion
Authors: Chukwuemeka E Nwankwo | Adewale Adewuyi | Adeleke Osho
Source: International Journal of Biochemistry Research & Review (article, 2023-07-28)
Field: Materials Science — Materials Chemistry

An Overview of Nanoparticle Properties and Their Bioactivity The term “nanoparticles” being expressed in microbiology is coined from the Greek word “nano” meaning “dwarf”. Nanoparticles range in size from 1-100nm. Nanoparticles vary in size, shape, and other properties and can exist with capping agents present after structure-controlled synthesis with starting materials like metals with or without organic agents. This systematic literature review article discusses current opinions on the properties of nanoparticles including the size and shape, surface area and surface charge, surface chemistry and reactivity and their magnetic properties. We also discuss the mechanisms of bioactivity of nanoparticles in reference to their interactions with microorganisms, penetration into microorganisms, disruption of cellular processes and their effects on microbial growth. We also discuss specifically, their antibacterial, antifungal and antiviral properties. This is followed by a review of their diagnostic and therapeutic applications, the factors affecting nanoparticle bioactivity (exposure time and other intrinsic physicochemical properties) and how the intrinsic properties of microorganisms such as strain selection and growth conditions are affected by the activity of nanoparticles. In this review, we also compare nanoparticle research in the new world with activities in third world countries. We conclude by discussing the toxicity and safety concerns in the use of nanoparticles including the environmental impact and regulatory guidelines in the use of nanoparticles followed by a recommendation on future guidelines for research. Nanoparticle ; Nanotechnology ; Antifungal ; Materials science ; Surface charge ; Chemistry ; Biology ; Microbiology Nanoparticles: synthesis and applications
Authors: Mona Asadinamin | Aleksandar Živković | Susanne Ullrich | Henning Meyer | Yiping Zhao
Source: ACS Applied Materials & Interfaces (article, 2023-03-30)
Field: Materials Science — Materials Chemistry

Charge Dynamics of a CuO Thin Film on Picosecond to Microsecond Timescales Revealed by Transient Absorption Spectroscopy Understanding the mechanism of charge dynamics in photocatalysts is the key to design and optimize more efficient materials for renewable energy applications. In this study, the charge dynamics of a CuO thin film are unraveled via transient absorption spectroscopy (TAS) on the picosecond to microsecond timescale for three different excitation energies, i.e., above, near, and below the band gap, to explore the role of incoherent broadband light sources. The shape of the ps-TAS spectra changes with the delay time, while that of the ns-TAS spectra is invariant for all the excitation energies. Regardless of the excitations, three time constants, τ<sub>1</sub> ∼ 0.34-0.59 ps, τ<sub>2</sub> ∼ 162-175 ns, and τ<sub>3</sub> ∼ 2.5-3.3 μs, are resolved, indicating the dominating charge dynamics at very different timescales. Based on these observations, the UV-vis absorption spectrum, and previous findings in the literature, a compelling transition energy diagram is proposed. Two conduction bands and two defect (deep and shallow) states dominate the initial photo-induced electron transitions, and a sub-valence band energy state is involved in the subsequent transient absorption. By solving the rate equations for the pump-induced population dynamics and implementing the assumed Lorentzian absorption spectral shape between two energy states, the TAS spectra are modeled which capture the main spectral and time-dependent features for <i>t</i> > 1 ps. By further considering the contributions from free-electron absorption during very early delay times, the modeled spectra reproduce the experimental spectra very well over the entire time range and under different excitation conditions. Microsecond ; Picosecond ; Ultrafast laser spectroscopy ; Materials science ; Absorption spectroscopy ; Spectral line ; Spectroscopy ; Atomic physics ; Absorption (acoustics) ; Excitation ; Charge carrier ; Molecular physics ; Optics ; Optoelectronics ; Physics Copper-based nanomaterials and applications ; ZnO doping and properties ; Advanced Photocatalysis Techniques
Authors: Luke Watson | Thomas Pope | Raphael M. Jay | Ambar Banerjee | Philippe Wernet | Thomas J. Penfold
Source: Structural Dynamics (article, 2023-11-01)
Field: Materials Science — Materials Chemistry

A Δ-learning strategy for interpretation of spectroscopic observables Accurate computations of experimental observables are essential for interpreting the high information content held within x-ray spectra. However, for complicated systems this can be difficult, a challenge compounded when dynamics becomes important owing to the large number of calculations required to capture the time-evolving observable. While machine learning architectures have been shown to represent a promising approach for rapidly predicting spectral lineshapes, achieving simultaneously accurate and sufficiently comprehensive training data is challenging. Herein, we introduce Δ-learning for x-ray spectroscopy. Instead of directly learning the structure-spectrum relationship, the Δ-model learns the structure dependent difference between a higher and lower level of theory. Consequently, once developed these models can be used to translate spectral shapes obtained from lower levels of theory to mimic those corresponding to higher levels of theory. Ultimately, this achieves accurate simulations with a much reduced computational burden as only the lower level of theory is computed, while the model can instantaneously transform this to a spectrum equivalent to a higher level of theory. Our present model, demonstrated herein, learns the difference between TDDFT(BLYP) and TDDFT(B3LYP) spectra. Its effectiveness is illustrated using simulations of Rh L<sub>3</sub>-edge spectra tracking the C-H activation of octane by a cyclopentadienyl rhodium carbonyl complex. Observable ; Time-dependent density functional theory ; Computer science ; Spectral line ; Cyclopentadienyl complex ; Interpretation (philosophy) ; Computation ; Density functional theory ; Spectrum (functional analysis) ; Spectroscopy ; Statistical physics ; Artificial intelligence ; Physics ; Computational chemistry ; Chemistry ; Algorithm ; Quantum mechanics Machine Learning in Materials Science ; Metabolomics and Mass Spectrometry Studies ; Computational Drug Discovery Methods
Authors: J Joseva | D.S. Robinson Smart | Chandrasekar Raja | M Ramachandran
Source: Journal on Applied and Chemical Physics (article, 2023-05-31)
Field: Materials Science — Materials Chemistry

Recent Developments in the Field of Thermal Barrier Coatings Solutions for Structural Repair The aerospace industry relies heavily on the structural integrity and performance of aircraft to ensure safe and efficient operations. Over time, aircraft structures can experience wear, corrosion or damage due to various factors such as environmental conditions, fatigue or accidents. Structural repairs are necessary to maintain the airworthiness of aircraft and extend their operational life. These brief highlights the importance of coating solutions in structural repair for aerospace. Coatings play an important role in protecting aircraft structures from degradation, preventing further damage and restoring their mechanical properties. In addition, coatings can improve aerodynamic performance, improve fuel efficiency and reduce maintenance costs. The brief discusses the various types of coating solutions used in aeronautical structural repair. These include corrosion-resistant coatings, abrasion-resistant coatings, heat-resistant coatings, and composite bonding systems. Each type of coating serves a specific purpose in mitigating structural damage and restoring the structural integrity of aircraft components. Also, the brief explores the key properties and characteristics of effective coating solutions. These properties include adhesive strength, flexibility, durability, weight considerations, chemical resistance, and thermal stability. Understanding these properties is critical to selecting the appropriate coating solution for specific repair applications. Also summarizes the challenges and considerations associated with coating applications in aerospace structural repair. These challenges include surface preparation, application techniques, curing processes, compatibility with existing coatings and compliance with regulatory requirements. Overcoming these challenges is essential to ensure the successful implementation of coating solutions in structural repair operations. Finally, the abstract discusses emerging trends and developments in aeronautical structural repair coating technologies. These include eco-friendly coatings, self-healing coatings, nano-coatings and smart coatings with sensing capabilities. These developments hold promise for improving the effectiveness and efficiency of structural repair processes in the aerospace industry. Coating ; Structural integrity ; Aerospace ; Airworthiness ; Durability ; Flexibility (engineering) ; Materials science ; Corrosion ; Construction engineering ; Engineering ; Structural engineering ; Nanotechnology ; Composite material ; Aerospace engineering Advanced Materials and Semiconductor Technologies ; Material Properties and Applications ; High voltage insulation and dielectric phenomena
Authors: Davide Zeppilli | Anna Aldinio-Colbachini | Giovanni Ribaudo | Cristina Tubaro | Marco Dalla Tiezza | Marco Bortoli | Giuseppe Zagotto | Laura Orian
Source: International Journal of Molecular Sciences (article, 2023-07-22)
Field: Chemistry — Organic Chemistry

Antioxidant Chimeric Molecules: Are Chemical Motifs Additive? The Case of a Selenium-Based Ligand We set up an in silico experiment and designed a chimeric compound integrating molecular features from different efficient ROS (Reactive Oxygen Species) scavengers, with the purpose of investigating potential relationships between molecular structure and antioxidant activity. Furthermore, a selenium centre was inserted due to its known capacity to reduce hydroperoxides, acting as a molecular mimic of glutathione peroxidase; finally, since this organoselenide is a precursor of a N-heterocyclic carbene ligand, its Au(I) carbene complex was designed and examined. A validated protocol based on DFT (Density Functional Theory) was employed to investigate the radical scavenging activity of available sites on the organoselenide precursor ((SMD)-M06-2X/6-311+G(d,p)//M06-2X/6-31G(d)), as well as on the organometallic complex ((SMD)-M06-2X/SDD (Au), 6-311+G(d,p)//ZORA-BLYP-D3(BJ)/TZ2P), considering HAT (Hydrogen Atom Transfer) and RAF (Radical Adduct Formation) regarding five different radicals. The results of this case study suggest that the antioxidant potential of chemical motifs should not be considered as an additive property when designing a chimeric compound, but rather that the relevance of a molecular topology is derived from a chemical motif combined with an opportune chemical space of the molecule. Thus, the direct contributions of single functional groups which are generally thought of as antioxidants per se do not guarantee the efficient radical scavenging potential of a molecular species. Chemistry ; Radical ; Molecule ; Antioxidant ; Adduct ; Stereochemistry ; Carbene ; Ligand (biochemistry) ; Combinatorial chemistry ; Organic chemistry ; Biochemistry Free Radicals and Antioxidants ; Metal complexes synthesis and properties ; Chemical Reaction Mechanisms
Authors: Georgi M. Dobrikov | Yana Nikolova | Ivaylo Slavchev | Miroslav Dangalov | Vera Deneva | Liudmil Antonov | Nikolay Vassilev
Source: Molecules (article, 2023-01-27)
Field: Materials Science — Materials Chemistry

Structure and Conformational Mobility of OLED-Relevant 1,3,5-Triazine Derivatives A series of OLED-relevant compounds, consisting of 1,3,5-triazine core linked to various aromatic arms by amino group, has been synthesized and characterized. The studied compounds exist in solution as a mixture of two conformers, a symmetric propeller and asymmetric conformer, in which one of the aromatic arms is rotated around the C-N bond. At temperatures below -40 °C, the VT NMR spectra in DMF-d7 are in a slow exchange regime, and the signals of two conformers can be elucidated. At temperatures above 100 °C, the VT NMR spectra in DMSO-d6 are in a fast exchange regime, and the averaged spectra can be measured. The ratio of symmetric and asymmetric conformers in DMF-d7 varies from 14:86 to 50:50 depending on the substituents. The rotational barriers of symmetric and asymmetric conformers in DMF-d7 were measured for all compounds and are in the interval from 11.7 to 14.7 kcal/mol. The ground-state energy landscapes of the studied compounds, obtained by DFT calculations, show good agreement with the experimental rotational barriers. The DFT calculations reveal that the observed chemical exchange occurs by the rotation around the C(1,3,5-triazine)-N bond. Although some of the compounds are potentially tautomeric, the measured absorption and emission spectra do not indicate proton transfer neither in the ground nor in the excited state. Conformational isomerism ; Chemistry ; Excited state ; Ground state ; Triazine ; Tautomer ; Crystallography ; NMR spectra database ; Computational chemistry ; Spectral line ; Molecule ; Stereochemistry ; Organic chemistry ; Atomic physics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Qianqian Yu | Xiaohan Sun | Feng Liu | Zhaolin Yang | Shulei Wei | Chengyu Wang | Xin Li | Zechen He | Xiaodong Li | Yudong Li
Source: Gels (article, 2023-12-13)
Field: Chemistry — Organic Chemistry

Eco-Friendly Method for Wood Aerogel Preparation with Efficient Catalytic Reduction of 4-Nitrophenol The advancement of science and technology and the growth of industry have led to an escalating discharge of domestic sewage and industrial wastewater containing dyes. This surge in volume not only incurs higher costs but also exacerbates environmental burdens. However, the benefits of green and reusable catalytic reduction materials within dye processes are still uncertain. Herein, this study utilized the eco-friendly deep eutectic solvent method (DESM) and the chlorite-alkali method (CAM) to prepare a cellulose-composed wood aerogel derived from natural wood for 4-nitrophenol (4-NP) reduction. The life cycle assessment of wood aerogel preparative process showed that the wood aerogel prepared by the one-step DESM method had fewer environmental impacts. The CAM method was used innovatively to make uniform the chemical functional groups of different wood species and various wood maturities. Subsequently, palladium nanoparticles (Pd NPs) were anchored in the skeleton structure of the wood aerogel with the native chemical groups used as a reducing agent to replace external reducing agents, which reduced secondary pollution and prevented the agglomeration of nanoparticles. Results showed that the catalytic reduction efficiency of 4-NP can reach 99.8%, which shows promises for applications in wastewater treatment containing dyes. Moreover, investigation of the advantages of preparation methods of wood aerogel has important implications for helping researchers and producers choose suitable preparation strategies according to demand. Aerogel ; Materials science ; Catalysis ; Environmentally friendly ; Wastewater ; Environmental pollution ; Eutectic system ; Pulp and paper industry ; Nanoparticle ; Chemical engineering ; Waste management ; Nanotechnology ; Chemistry ; Composite material ; Organic chemistry ; Environmental science ; Environmental engineering ; Environmental protection Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Nanocluster Synthesis and Applications
Authors: Yafei Xie | Tong Zhao | Kai Liu
Source: Coatings (article, 2023-07-23)
Field: Materials Science — Materials Chemistry

A Study on the Adsorption Mechanism and Compactness of the TFS Coating Interfacial Layer Chrome-plated plates, also known as tin-free plates (TFS), are the latest substrates for coating plates. The coating plate cannot be separated from the TFS during the stamping and extension process, and the interface layer of the TFS coating plate cannot produce pores to ensure good corrosion resistance and the appearance of the metal packaging cans. This requires the TFS coating plate interfacial layer to have good adsorption and compactness. In this paper, the molecular simulation model of the interfacial layer interaction of the TFS coating plate was established by using molecular mechanics simulation, Monte Carlo simulation, and molecular dynamics simulation, and the influential rules of chromium oxide crystalline structure, coating functional group type, and coating pressure on the adsorption and compactness of interfacial layer were analyzed and verified by experiments. The results show that the adsorption is stronger when the surface of the TFS is a chromium oxide (110) crystalline surface and contains hydroxide ions. The adsorption of polyester polyurethane coating and polyether polyurethane coating for and the adsorption of polyester polyurethane coating functional groups is stronger than polyether functional groups, and the adsorption of other functional groups is ranked by the same method. The interfacial layer compactness increases with an increase in coating pressure. For this experimental sample, the value of the film pressure sensor is 18,940 g when meeting the requirements of adsorption and compactness of the interfacial layer of the TFS coating plate, which can be extended for other coating plates. Coating ; Adsorption ; Polyurethane ; Materials science ; Layer (electronics) ; Composite material ; Polyester ; Oxide ; Chemical engineering ; Chemistry ; Organic chemistry ; Metallurgy Corrosion Behavior and Inhibition ; Metal and Thin Film Mechanics ; Surface Modification and Superhydrophobicity
Authors: Khaled Attala | Ahmed Elsonbaty | Aziza E. Mostafa | Maya S. Eissa | Ghada M. Hadad | Mohamed A. Abdelshakour | Randa Moustafa
Source: Records of Pharmaceutical and Biomedical Sciences/Records of Pharmaceutical & Biomedical Sciences (article, 2023-01-01)
Field: Chemistry — Analytical Chemistry

In-silico analytical chemistry contributions to analytical and bio-analytical applications in spectroscopic and chromatographic techniques: molecular mechanical and quantum insights In-silico analytical chemistry is an emerging field that tends to provide the analyst with a profound perspective on the molecular and sub-atomic interactions occurring on different analytical platforms upon encountering analytes in their various matrices. Investigating the interactions between the analyte and the analytical platforms became essential in their design and optimising their analytical performance regarding selectivity and sensitivity. Molecular mechanical simulations were extensively utilized through various analytical techniques such as; spectroscopic, chromatographic and electro-analytical techniques and in the design of their related analytical platforms. Also, Quantum mechanical calculations were essentially useful in illustrating several analytical events as vertical electronic excitation transitions in UV and IR spectroscopy to interpret and predict their experimentally obtained spectra. Besides, the molecular reactivity of some molecules can be simulated towards complex formation which can be beneficial in comparing their stability and electro-paramagnetic properties. This review presents a critical discussion on some in-silico analytical chemistry principles, simulations and their related applications in the recently reported pharmaceutical research. Chemistry ; In silico ; Chromatography ; Biochemistry Spectroscopy and Chemometric Analyses