jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Luis C. Beas-Bernuy | Andy A. Cardenas‐Riojas | Sandy L. Calderon‐Zavaleta | Ulises Quiroz‐Aguinaga | Adolfo La Rosa-Toro | Elvis O. López | Yvan Jesús Olortiga Asencios | Angélica M. Baena‐Moncada | Golfer Muedas‐Taipe
Source: ACS Omega (article, 2023-09-29)
Field: Chemistry — Electrochemistry

Cd<sup>2+</sup> Detection by an Electrochemical Electrode Based on MWCNT–Orange Peel Activated Carbon This study reports the development of a new electrochemical sensor based on a carbon paste electrode (CPE) composed of biomass-based orange peel activated carbon (ACOP) and multiwalled carbon nanotubes (MWCNTs), and this composite is used for the electrochemical detection of cadmium ions (Cd<sup>2+</sup>). The ACOP/MWCNT composite was characterized by FTIR, Raman, and electrochemical impedance spectroscopy. The electrochemical evaluation of Cd<sup>2+</sup> was performed using square wave and cyclic voltammetry. The ACOP/MWCNT-CPE electrochemical sensor exhibited a coefficient of determination <i>r</i><sup>2</sup> of 0.9907, a limit of detection of 0.91 ± 0.79 μmol L<sup>-1</sup>, and a limit of quantification of 3.00 ± 2.60 μmol L<sup>-1</sup>. In addition, the developed sensor can selectively detect Cd<sup>2+</sup> in the presence of different interferents such as Zn<sup>2+</sup>, Pb<sup>2+</sup>, Ni<sup>2+</sup>, Co<sup>2+</sup>, Cu<sup>2+</sup>, and Fe<sup>2+</sup> with a relative standard deviation (RSD) close to 100%, carried out in triplicate experiments. The ACOP/MWCNT-CPE presented high sensitivity, stability, and reproducibility and was successfully applied for the detection of Cd<sup>2+</sup> in river water samples with recovery rate values ranging from 97.33 to 115.6%, demonstrating to be a very promising analytical alternative for the determination of cadmium ions in this matrix. Detection limit ; Analytical Chemistry (journal) ; Electrochemistry ; Materials science ; Electrochemical gas sensor ; Cyclic voltammetry ; Carbon nanotube ; Raman spectroscopy ; Nuclear chemistry ; Electrode ; Dielectric spectroscopy ; Cadmium ; Metal ions in aqueous solution ; Chemistry ; Metal ; Nanotechnology ; Chromatography ; Physical chemistry ; Metallurgy Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Conducting polymers and applications
Authors: Ahmed S. Al‐Fatesh | Maher M. Alrashed | Radwa A. El‐Salamony | Mai Hassan Roushdy | Saba M. Alwan | Ahmed I. Osman | Mohammed O. Bayazed | Anis H. Fakeeha | Ahmed A. Ibrahim | Rawesh Kumar
Source: Journal of CO2 Utilization (article, 2023-08-25)
Field: Materials Science — Materials Chemistry

Tailoring strontium-promoted alumina-zirconia supported Ni-catalysts for enhanced CO2 utilization via dry reforming of methane: Sr loading effects and process optimization An urgent need exists in the dry reforming of methane (DRM) community for a cost-effective and high-performance catalyst system to facilitate the industrial production of H2-rich syngas. In this study, we propose a catalyst composed of a 10 wt% ZrO2-90 wt% Al2O3 support, Ni as active sites, and a strontium promoter, which offers a promising solution. Characterization of the 5NixSr/10Zr+Al catalyst series (x = 0–4 wt%) was conducted using XRD, surface area and porosity analysis, and TPR, TPO, TPD techniques, revealing the stability of metallic Ni derived from the reduction of "moderately interacted NiO-species" under oxidizing-reducing conditions. Incorporating 3 wt% Sr in the 5Ni/10Zr+Al catalyst enhanced reducibility and promoted efficient oxidation of carbon deposits by CO2. The resulting 5Ni3Sr/10Zr+Al catalyst exhibited additional strong basic sites, leading to ∼82% H2 yield and effective inhibition of parallel H2-consuming reactions. Remarkably, the H2 yield remained stable at ∼79% over a 51-hour time on stream, while process optimization using response surface methodology yielded an optimized H2 yield of 89% under specific conditions. Experimental validation demonstrated an H2 yield of 87.4% with excellent stability for a 10-hour time on stream. Overall, the proposed catalyst system demonstrates cost-effectiveness, high performance, and stability, making it a promising candidate for DRM applications. Catalysis ; Methane ; Yield (engineering) ; Carbon dioxide reforming ; Strontium ; Oxidizing agent ; Syngas ; Chemical engineering ; Materials science ; Porosity ; Chemistry ; Metallurgy ; Composite material ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Suvo Banik | Troy Loefller | Sukriti Manna | Henry Chan | Srilok Srinivasan | Pierre Darancet | Alexander Hexemer | Subramanian K. R. S. Sankaranarayanan
Source: npj Computational Materials (article, 2023-09-30)
Field: Materials Science — Materials Chemistry

A Continuous Action Space Tree search for INverse desiGn (CASTING) framework for materials discovery Abstract Material properties share an intrinsic relationship with their structural attributes, making inverse design approaches crucial for discovering new materials with desired functionalities. Reinforcement Learning (RL) approaches are emerging as powerful inverse design tools, often functioning in discrete action spaces. This constrains their application in materials design problems, which involve continuous search spaces. Here, we introduce an RL-based framework CASTING (Continuous Action Space Tree Search for inverse design), that employs a decision tree-based Monte Carlo Tree Search (MCTS) algorithm with continuous space adaptation through modified policies and sampling. Using representative examples like Silver (Ag) for metals, Carbon (C) for covalent systems, and multicomponent systems such as graphane, boron nitride, and complex correlated oxides, we showcase its accuracy, convergence speed, and scalability in materials discovery and design. Furthermore, with the inverse design of super-hard Carbon phases, we demonstrate CASTING’s utility in discovering metastable phases tailored to user-defined target properties and preferences. Computer science ; Scalability ; Tree (set theory) ; Inverse ; Theoretical computer science ; Chemical space ; Space (punctuation) ; Action (physics) ; Mathematical optimization ; Mathematics ; Chemistry Machine Learning in Materials Science ; Ferroelectric and Negative Capacitance Devices ; Advanced Memory and Neural Computing
Authors: Thomas J. Penfold | J. Olof Johansson | Julien Eng
Source: Coordination Chemistry Reviews (article, 2023-07-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Towards understanding and controlling ultrafast dynamics in molecular photomagnets Manipulating magnetic materials is the cornerstone of hard drive technology. This modern information technology era has led to an explosive increase in the rate of data generation and storage creating an urgent need to achieve a new generation of faster and more efficient data storage devices. The development of ultrafast femtosecond lasers created the possibility to control the magnetic properties of materials using ultrashort pulses of light and therefore the study of ultrafast magnetisation dynamics has become one of the most active fields of magnetism driven by both fundamental and technological interest. However, a major challenge in this field is understanding the microscopic mechanisms responsible. Indeed, excited state dynamics initiated upon interaction with ultrashort laser pulses are characterised by a strong coupling between the electronic, vibrational and spin degrees of freedom. This is especially pertinent for the case of single-molecule magnets, which are the focus of this review, due to the high density of electronically excited states and the dense manifold of spin states within the energy range of interest. In this contribution, we discuss recent experimental and theoretical developments seeking to understand and control the ultrafast dynamics associated with molecular photomagnets and explore the new opportunities they offer as well as outlining some future developments required in this field. Ultrashort pulse ; Chemistry ; Magnetization dynamics ; Femtosecond ; Degrees of freedom (physics and chemistry) ; Nanotechnology ; Magnetism ; Reaction dynamics ; Laser ; Magnetization ; Magnetic field ; Physics ; Molecule ; Condensed matter physics ; Optics ; Quantum mechanics ; Materials science Magnetism in coordination complexes ; Laser-Matter Interactions and Applications ; Electron Spin Resonance Studies
Authors: Matthew E. Grundy | Lía Sotorríos | Milan Kumar Bisai | Kang Yuan | Stuart A. Macgregor | Michael J. Ingleson
Source: ACS Catalysis (article, 2023-01-30)
Field: Chemistry — Organic Chemistry

Understanding and Expanding Zinc Cation/Amine Frustrated Lewis Pair Catalyzed C–H Borylation [(NacNac)Zn(DMT)][B(C<sub>6</sub>F<sub>5</sub>)<sub>4</sub>], <b>1</b>, (NacNac = {(2,6- <sup><i>i</i></sup> Pr<sub>2</sub>H<sub>3</sub>C<sub>6</sub>)N(CH<sub>3</sub>)C}<sub>2</sub>CH), DMT = <i>N,N</i>-dimethyl-4-toluidine), was synthesized via two routes starting from either (NacNac)ZnEt or (NacNac)ZnH. Complex <b>1</b> is an effective (pre)catalyst for the C-H borylation of (hetero)arenes using catecholborane (CatBH) with H<sub>2</sub> the only byproduct. The scope included weakly activated substrates such as 2-bromothiophene and benzothiophene. Computational studies elucidated a plausible reaction mechanism that has an overall free energy span of 22.4 kcal/mol (for <i>N</i>-methylindole borylation), consistent with experimental observations. The calculated mechanism starting from <b>1</b> proceeds via the displacement of DMT by CatBH to form [(NacNac)Zn(CatBH)]<sup>+</sup>, <b>D</b>, in which CatBH binds via an oxygen to zinc which makes the boron center much more electrophilic based on the energy of the CatB-based LUMO. Combinations of <b>D</b> and DMT act as a frustrated Lewis pair (FLP) to effect C-H borylation in a stepwise process via an arenium cation that is deprotonated by DMT. Subsequent B-H/[H-DMT]<sup>+</sup> dehydrocoupling and displacement from the coordination sphere of zinc of CatBAr by CatBH closes the cycle. The calculations also revealed a possible catalyst decomposition pathway involving hydride transfer from boron to zinc to form (NacNac)ZnH which reacts with CatBH to ultimately form Zn(0). In addition, the key rate-limiting transition states all involve the base, thus fine-tuning of the steric and electronic parameters of the base enabled a further minor enhancement in the C-H borylation activity of the system. Outlining the mechanism for all steps of this FLP-mediated process will facilitate the development of other main group FLP catalysts for C-H borylation and other transformations. Borylation ; Chemistry ; Electrophile ; Medicinal chemistry ; Catalysis ; Frustrated Lewis pair ; Steric effects ; Hydride ; Catalytic cycle ; Deprotonation ; Agostic interaction ; Photochemistry ; Lewis acids and bases ; Stereochemistry ; Organic chemistry ; Aryl Organoboron and organosilicon chemistry ; Catalytic Cross-Coupling Reactions ; Boron Compounds in Chemistry
Authors: Yunfei Xie | Xianghui Dong | Nifei Cai | Fangwei Yang | Weirong Yao | Lijun Huang
Source: Foods (article, 2023-02-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Application of a Novel Au@ZIF-8 Composite in the Detection of Bisphenol A by Surface-Enhanced Raman Spectroscopy Bisphenol A (BPA) is an endocrine disruptor which is widely present in fish under the influence of environmental pollution. It is essential to establish a rapid detection method for BPA. Zeolitic imidazolate framework (ZIF-8) is a typical metal-organic framework material (MOFs) with a strong adsorption capacity, which can effectively adsorb harmful substances in food. Combining MOFs and surface-enhanced Raman spectroscopy (SERS) can achieve rapid and accurate screening of toxic substances. In this study, a rapid detection method for BPA was established by preparing a new reinforced substrate Au@ZIF-8. The SERS detection method was optimized by combining SERS technology with ZIF-8. The Raman peak at 1172 cm<sup>-1</sup> was used as the characteristic quantitative peak, and the lowest detection concentration of BPA was as low as 0.1 mg/L. In the concentration range of 0.1~10 mg/L, the linear relationship between SERS peak intensity and the concentration of BPA was good, and R<sup>2</sup> was 0.9954. This novel SERS substrate was proven to have great potential in rapidly detecting BPA in food. Bisphenol A ; Imidazolate ; Adsorption ; Substrate (aquarium) ; Surface-enhanced Raman spectroscopy ; Raman spectroscopy ; Chemistry ; Zeolitic imidazolate framework ; Detection limit ; Nanotechnology ; Chemical engineering ; Materials science ; Metal-organic framework ; Raman scattering ; Chromatography ; Inorganic chemistry ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Dye analysis and toxicity
Authors: Sharon Hammes‐Schiffer
Source: Nature Computational Science (article, 2023-04-06)
Field: Chemistry — Physical and Theoretical Chemistry

Exploring proton-coupled electron transfer at multiple scales Electron transfer ; Proton ; Proton-coupled electron transfer ; Coupling (piping) ; Chemical physics ; Molecular dynamics ; Electron ; Range (aeronautics) ; Statistical physics ; Biological system ; Physics ; Chemistry ; Computer science ; Nanotechnology ; Computational chemistry ; Materials science ; Physical chemistry ; Quantum mechanics ; Biology Photochemistry and Electron Transfer Studies ; Photosynthetic Processes and Mechanisms ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Sergei Vlassov | Dmitry Bocharov | Boris Polyakov | Mikk Vahtrus | Andris Šutka | Sven Oras | Vahur Zadin | Andreas Kyritsakis
Source: Nanotechnology Reviews (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Critical review on experimental and theoretical studies of elastic properties of wurtzite-structured ZnO nanowires Abstract In this critical review, we call attention to a widespread problem related to the vast disagreement in elastic moduli values reported by different authors for nanostructures made of the same material. As a particular example, we focus on ZnO nanowires (NWs), which are among the most intensively studied nanomaterials due to their remarkable physical properties and promising applications. Since ZnO NWs possess piezoelectric effects, many applications involve mechanical deformations. Therefore, there are plenty of works dedicated to the mechanical characterization of ZnO NWs using various experimental and computational techniques. Although the most of works consider exactly the same growth direction and wurtzite crystal structure, reported values of Young’s modulus vary drastically from author to author ranging from 20 to 800 GPa. Moreover, both – diameter dependent and independent – Young’s modulus values have been reported. In this work, we give a critical overview and perform a thorough analysis of the available experimental and theoretical works on the mechanical characterization of ZnO NWs in order to find out the most significant sources of errors and to bring out the most trustable results. Wurtzite crystal structure ; Piezoelectricity ; Characterization (materials science) ; Nanowire ; Materials science ; Elastic modulus ; Modulus ; Nanomaterials ; Nanotechnology ; Nanostructure ; Work (physics) ; Composite material ; Mechanical engineering ; Metallurgy ; Zinc ; Engineering ZnO doping and properties ; Acoustic Wave Resonator Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: Lu Pan | Yu-Lu Wan | Zhao‐Qi Wang | Hua-Yun Geng | Xiang-Rong Chen
Source: Journal of Applied Physics (article, 2023-08-22)
Field: Materials Science — Materials Chemistry

Two-dimensional anisotropic monolayers NbOX2 (X = Cl, Br, I): Promising candidates for photocatalytic water splitting with high solar-to-hydrogen efficiency Motivated by the recent experimental synthesis of two-dimensional (2D) NbOI2 which possesses a moderate bandgap and outstanding absorption of sunlight, using the first-principles calculations, we conduct a thorough study of the geometric configuration, electronic structures, and photocatalytic properties for NbOX2 (X = Cl, Br, I) monolayers. These NbOX2 monolayers have been demonstrated to be dynamically, thermally, and mechanically stable. The significant anisotropic mechanical properties of NbOX2 monolayers are reflected by the calculated Young's modulus and Poisson's ratio. Our results indicate that these NbOX2 materials unfold semiconductor characters with indirect bandgaps of 1.886, 1.909, and 1.813 eV, respectively. Among these monolayers, it is found that the NbOBr2 system exhibits a favorable photocatalytic activity in an acidic condition (pH = 0), and the NbOI2 monolayer can act as a potential photocatalyst for spontaneous photocatalytic water splitting under a neutral environment (pH = 7). Furthermore, the response of bandgap and band edge positions of NbOX2 monolayers to the exerting in-plane strain (–6% to 6%) are investigated. These NbOX2 monolayers also show strong light absorption from the visible to ultraviolet region and anisotropic high carrier transport. Particularly, the high solar-to-hydrogen efficiency of the NbOCl2 (1% tensile strain), NbOBr2, and NbOI2 monolayers are predicted to be 14.11% (pH = 0), 16.34% (pH = 0), and 17.05% (pH = 7), respectively. Therefore, we expect the NbOX2 monolayers to be promising candidates for highly efficient photocatalytic water splitting. Monolayer ; Photocatalysis ; Band gap ; Materials science ; Photocatalytic water splitting ; Water splitting ; Semiconductor ; Absorption (acoustics) ; Anisotropy ; Photochemistry ; Direct and indirect band gaps ; Nanotechnology ; Chemistry ; Optoelectronics ; Optics ; Composite material ; Organic chemistry ; Physics ; Catalysis 2D Materials and Applications ; MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques
Authors: Hyunguk Kwon | Giannis Mpourmpakis
Source: Journal of Chemical Theory and Computation (article, 2023-06-13)
Field: Materials Science — Polymers and Plastics

<i>Ab Initio</i> Thermochemistry of Highly Flexible Molecules for Thermal Decomposition Analysis Pyrolysis is a promising technology for chemical recycling of waste plastics, since it enables the generation of high-value chemicals with low capital and operating cost. The calculation of thermodynamic equilibrium composition using the Gibbs free energy minimization approach can determine pyrolysis operating conditions that produce desired products. However, the availability of thermochemical data can limit the application of equilibrium calculations. While density functional theory (DFT) calculations have been commonly used to produce accurate thermochemical data (e.g., enthalpies of formation) of small molecules, the accuracy and computational cost of these calculations are both challenging to handle for large, flexible molecules, exhibiting multiple conformations at elevated (i.e., pyrolysis) temperatures. In this work, we develop a computational framework to calculate accurate, temperature-dependent thermochemistry of large and flexible molecules by combining force field based conformational search, DFT calculations, thermochemical corrections, and Boltzmann statistics. Our framework produces accurately calculated thermochemistry that is used to predict equilibrium thermal decomposition profiles of octadecane, a model compound of polyethylene. Our thermochemistry results are compared against literature data demonstrating a great agreement, and the predicted decomposition profiles rationalize a series of pyrolysis experimental observations. Our work systematically addresses entropic contributions of large molecules and suggests paths for accurate and yet computationally feasible calculations of Gibbs free energies. The first-principles-based thermodynamic equilibrium analysis proposed in this work can be a significant step toward predicting temperature-dependent product distributions from plastic pyrolysis and guide experimentation on chemical plastic recycling. Thermochemistry ; Thermodynamics ; Gibbs free energy ; Work (physics) ; Chemistry ; Ab initio ; Computational chemistry ; Molecule ; Materials science ; Physical chemistry ; Organic chemistry ; Physics Polymer crystallization and properties ; Microplastics and Plastic Pollution ; Thermochemical Biomass Conversion Processes
Authors: Chong‐Bin Tian | Qing‐Fu Sun
Source: Chemistry - A European Journal (article, 2023-02-22)
Field: Chemistry — Organic Chemistry

Combinatorial Coordination Self‐Assembly for Organopalladium Cages with Fine‐Tuned Structure and Function Discrete organopalladium coordination cages have shown great potential in applications ranging from molecular recognition and sensing, drug delivery to enzymatic catalysis. While many of the known organopalladium cages are homoleptic structures with regular polyhedral shapes and symmetric inner cavities, heteroleptic cages with complex architectures and new functions coming from their anisotropic cavities have received an increasing attention recently. In this concept article, we discuss a powerful combinatorial coordination self-assembly strategy toward the construction of a family of organopalladium cages, including both homoleptic and heteroleptic ones, from a given library of ligands. Within such a cage family, the heteroleptic cages often feature systematically fine-tuned structures and emergent properties, distinct from their parent homoleptic counterparts. We hope the concepts and examples provided in this article can offer some rational guidance for the design of new coordination cages toward advanced functions. Homoleptic ; Organopalladium ; Rational design ; Nanotechnology ; Chemistry ; Palladium ; Materials science ; Catalysis ; Metal ; Organic chemistry Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection ; Magnetism in coordination complexes
Source: International Journal of Corrosion and Scale Inhibition (article, 2023-09-26)
Field: Materials Science — Materials Chemistry

Recent progresses in thiadiazole derivatives as corrosion inhibitors in hydrochloric acid solution This review paper focuses on recent advancements in the use of thiadiazole derivatives as corrosion inhibitors in hydrochloric acid solutions.The properties and effectiveness of thiadiazole derivatives as corrosion inhibitors are discussed, including their molecular structure and mechanism of action.The paper also highlights the various applications of thiadiazole derivatives in controlling corrosion in various metal substrates in hydrochloric acid solutions, such as carbon steel, stainless steel, aluminum, and other alloys.The review also provides a comparative analysis of different thiadiazole derivatives, as well as their performance in comparison to traditional corrosion inhibitors.Overall, this review paper provides a comprehensive overview of the recent advances in the use of thiadiazole derivatives as corrosion inhibitors in hydrochloric acid solutions, and their potential for future applications. Corrosion ; Hydrochloric acid ; Chemistry ; Materials science ; Inorganic chemistry ; Organic chemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Synthesis and Characterization of Heterocyclic Compounds