jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yumeng Chen | Yiming An | Jing Ma | Zhihua Zhang | Fulin Qiao | Xue Lei | Fei Sun | Chunlu Wang | Song Gao | Yue Zhao | Jinhua Wang | Xiaoping Fu | Hui Wang | Zhengqi Yu
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Corrosion protection properties of tetraphenylethylene-based inhibitors toward carbon steel in acidic medium Four novel corrosion inhibitors (1, 2, 3 and 4) integrating different tetraphenylethylene (TPE) cations and thiocyanate (SCN<sup>-</sup>) anions were developed. Weight-loss and electrochemical measurements were employed to assess their protective properties toward carbon steel in 0.5 M H<sub>2</sub>SO<sub>4</sub>, revealing them as effective corrosion inhibitors in the order of 3 > 4 > 2 > 1, with the inhibition efficiencies of 2, 3 and 4 all exceeding 97%. The inhibitory effect could be attributed to hard and soft acids and bases theory and the synergistic effect of the charged ingredients. The efficiency trend of the corrosion inhibition, as well as inhibition mechanism, was verified by multi-scaled theoretical simulations combined with grand canonical Monte Carlo and molecular dynamic methods. Tetraphenylethylene ; Corrosion ; Carbon steel ; Chemistry ; Carbon fibers ; Materials science ; Chemical engineering ; Organic chemistry ; Aggregation-induced emission ; Composite material ; Engineering Luminescence and Fluorescent Materials ; Conducting polymers and applications ; Dendrimers and Hyperbranched Polymers
Authors: Smruti Ranjan Dash | Subhendu Sekhar Bag | Animes Kumar Golder | Aruna Ivaturi
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Chemistry — Electrochemistry

Ultrasensitive Electrochemical Sensors Based on Cu and Cu@Ag Nanorods for Simultaneous Heavy Metal Detection Nanorod ; Detection limit ; Bimetal ; Metal ; Metal ions in aqueous solution ; Materials science ; Electrochemistry ; Tin oxide ; Tin ; Electrode ; Analytical Chemistry (journal) ; Doping ; Nanotechnology ; Chemistry ; Optoelectronics ; Metallurgy ; Chromatography Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Conducting polymers and applications
Authors: Yining Zhao
Source: Highlights in Science Engineering and Technology (article, 2023-11-29)
Field: Chemistry — Inorganic Chemistry

Application of MOFs in The Field of Adsorption And Separation Metal-organic frameworks (MOFs) materials are a new type of zeolite-like porous materials with high porosity, high adsorption capacity and good thermal stability, which have attractive application potential in gas adsorption separation, photoelectric performance, catalysis, sensors and other aspects. Computational chemistry can not only break through the limitations of traditional methods, but also provide theoretical basis for the design of the best adsorption materials and the determination of ideal operating circumstances, and realize the shift from the main experience to the quantitative and directional preparation, thus saving a lot of complicated experimental research. As a result, it is important to carry out theoretical research on methane adsorption in MOFs materials. In this research, the adsorption properties, gas separation, seawater desalination and chiral drug separation in MOFs materials were systematically studied by molecular simulation method. This research can provide a new design approach for the synthesis and structural design of MOFs materials, and expand their applications in other fields Adsorption ; Porosity ; Materials science ; Porous medium ; Gas separation ; Nanotechnology ; Process engineering ; Desalination ; Metal-organic framework ; Thermal stability ; Zeolite ; Chemical engineering ; Chemistry ; Catalysis ; Organic chemistry ; Membrane ; Engineering ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Catalytic Processes in Materials Science
Authors: Samuel H. Newman-Stonebraker | T. Judah Raab | Hootan Roshandel | Abigail G. Doyle
Source: ChemRxiv (preprint, 2023-06-14)
Field: Chemistry — Organic Chemistry

Synthesis of Nickel(I)–Bromide Complexes via Oxidation and Ligand Displacement: Evaluation of Ligand Effects on Speciation and Reactivity Nickel’s +1 oxidation state has received much interest due to its varied and often enigmatic behavior in increasingly popular catalytic methods. In part, the lack of understanding about Ni(I) results from common synthetic strategies limiting the breadth of complexes that are accessible for mechanistic study and catalyst design. We report an oxidative approach using tribromide salts that allows for the generation of a well-defined precursor, [Ni(I)(COD)Br]2, as well as several new NiI complexes. Included among them are complexes bearing bulky monophosphines, for which structure–speciation relationships are established and catalytic reactivity in a Suzuki-Miyaura coupling (SMC) is investigated. Notably, these routes also allow for the synthesis of well-defined monomeric t-Bu-bpy-bound Ni(I) complexes, which has not previously been achieved. These complexes, which react with aryl halides, can enable previously challenging mechanistic investigations and present new opportunities for catalysis and synthesis. Nickel ; Reactivity (psychology) ; Catalysis ; Bromide ; Ligand (biochemistry) ; Chemistry ; Halide ; Oxidative addition ; Aryl ; Combinatorial chemistry ; Genetic algorithm ; Monomer ; Oxidation state ; Organic chemistry Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Panagiotis Mougkogiannis | Andrew Adamatzky
Source: arXiv (Cornell University) (preprint, 2023-06-11)
Field: Chemistry — Electrochemistry

Proteinoid microspheres as proto-neural networks Proteinoids, also known as thermal proteins, possess a fascinating ability to generate microspheres that exhibit electrical spikes resembling the action potentials of neurons. These spiking microspheres, referred to as protoneurons, hold the potential to assemble into proto-nano-brains. In our study, we investigate the feasibility of utilizing a promising electrochemical technique called differential pulse voltammetry (DPV) to interface with proteinoid nano-brains. We evaluate DPV's suitability by examining critical parameters such as selectivity, sensitivity, and linearity of the electrochemical responses. The research systematically explores the influence of various operational factors, including pulse width, pulse amplitude, scan rate, and scan time. Encouragingly, our findings indicate that DPV exhibits significant potential as an efficient electrochemical interface for proteinoid nano-brains. This technology opens up new avenues for developing artificial neural networks with broad applications across diverse fields of research. Differential pulse voltammetry ; Microsphere ; Nanotechnology ; Nano- ; Electrochemistry ; Cyclic voltammetry ; Pulse (music) ; Chemistry ; Biological system ; Materials science ; Computer science ; Electrode ; Chemical engineering ; Engineering ; Biology Electrochemical Analysis and Applications ; Neuroscience and Neural Engineering ; Quantum Dots Synthesis And Properties
Authors: Daniel Torres | Vincent Vangrunderbeek | Miguel Bernal | Gian Marco Paldino | Gianluca Bontempi | Jon Ustarroz | Leonardo Bertolucci Coelho
Source: Research Square (preprint, 2023-05-25)
Field: Materials Science — Metals and Alloys

Estimating pitting descriptors of 316L stainless steel by machine learning and statistical analysis Statistical analysis ; Artificial intelligence ; Metallurgy ; Materials science ; Computer science ; Statistics ; Mathematics Hydrogen embrittlement and corrosion behaviors in metals ; Machine Learning in Materials Science ; Non-Destructive Testing Techniques
Authors: Jeff Guo | Philippe Schwaller
Source: ChemRxiv (preprint, 2023-05-17)
Field: Materials Science — Materials Chemistry

Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy desired objectives under minimal oracle evaluations (computational prediction or wet-lab experiment). This problem becomes more apparent when using oracles that can provide increased predictive accuracy but impose a significant cost. Molecular generative models have shown remarkable sample efficiency when coupled with reinforcement learn- ing, as demonstrated in the Practical Molecular Optimization (PMO) benchmark. Here, we propose a novel algorithm called Augmented Memory that combines data augmentation with experience replay. We show that scores obtained from oracle calls can be reused to update the model multiple times. We compare Augmented Memory to previously proposed algorithms and show significantly enhanced sample efficiency in an exploitation task and a drug discovery case study requiring both exploration and exploitation. Our method achieves a new state-of-the-art in the PMO benchmark which enforces a computational budget, and outperforms the previous best performing method on 19/23 tasks. Benchmark (surveying) ; Oracle ; Computer science ; Task (project management) ; Generative model ; Sample (material) ; Machine learning ; Generative grammar ; Reinforcement learning ; Sample complexity ; Artificial intelligence ; Software engineering ; Engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Machine Learning and Data Classification
Authors: Kamel Benyelloul | Youcef Bouhadda | M. Bououdina | Noureddine Fenineche | H. Aourag | Houda Imane Faraoun
Source: Journal of Renewable Energies (article, 2023-10-18)
Field: Materials Science — Materials Chemistry

Structural, electronic, optical and elastic properties of Mg3TH7 (T=Mn, Tc and Re) complex hydrides: First-principles calculations The structural, electronic, optical and elastic properties of Mg3TH7 (T=Mn, Tc, Re) complex hydrides have been investigated by using the density functional theory ‘DFT’ within the generalized gradient approximation ‘GGA’ parameterized by the Perdew, Burke and Ernzerhof ‘PBE’. The optimized lattice constants, atomic positions and interatomic distance are in good agreement with both theoretical results and experimental data available in the literature. Band structure, densities of states ‘DOS’, optical properties, and elastic constants have been calculated. The obtained results of elastic properties were compared with those of the simplest Mg-based hydride MgH2. More importantly, it is found that, the energy band gap is highly augmented when Mn atom is replaced by Re, but it is less pronounced when Re atom is replaced by Tc. From elastic constants calculations, it is noted that MgH2, Mg3MnH7, Mg3TcH7 and Mg3ReH7 compounds are mechanically stable and are brittle. In addition, the polycrystalline elastic properties such as bulk modulus, shear modulus, Young modulus and Poisson’s ratio were also determined by the Voigt-Reuss-Hill, ‘VRH’ approximation. It was found that the bulk modulus of complex hydrides Mg3TH7 (T=Mn, Tc and Re) are higher than that of MgH2 and increases with increasing atomic number of element (Mn, Tc, Re) in the sequence (B) Mg3MnH7 &lt; (B) Mg3TcH7 &lt; (B) Mg3ReH7. The shear anisotropy, linear bulk modulus and percentage anisotropy in compressibility and shear were also determined and discussed in details. Finally, Debye temperatures were calculated and discussed. Bulk modulus ; Debye model ; Shear modulus ; Density functional theory ; Lattice constant ; Materials science ; Condensed matter physics ; Elastic modulus ; Band gap ; Atom (system on chip) ; Electronic structure ; Thermodynamics ; Chemistry ; Computational chemistry ; Physics ; Composite material ; Quantum mechanics Hydrogen Storage and Materials ; Nuclear Materials and Properties ; Boron and Carbon Nanomaterials Research
Authors: Iandae Tolentino Dosol | Absalom Areta Nuestro | Edwin R. Arboleda
Source: World Journal of Advanced Research and Reviews (review, 2023-02-28)
Field: Chemistry — Inorganic Chemistry

A comprehensive review on applications of artificial intelligence and spectroscopy for coconut oil Extracted from the kernels, meat, and milk of the coconut palm fruit, coconut oil is a consumable oil with diverse applications. Numerous researchers have integrated Artificial Intelligence (AI) and Spectroscopy into several processes involving Coconut Oil. This literature review explores the applications of artificial intelligence and spectroscopy in the context of analyzing coconut oil, a vital component in various industries ranging from food to cosmetics. Moreover, the research delves into several uses of this integrated strategy, including authentication, detection, and quality control of coconut oil. Coconut oil ; Spectroscopy ; Computer science ; Nanotechnology ; Biochemical engineering ; Materials science ; Environmental science ; Engineering ; Chemistry ; Food science ; Physics Coconut Research and Applications ; Spectroscopy and Chemometric Analyses ; Edible Oils Quality and Analysis
Source: Malaysian Journal of Chemistry (article, 2023-09-24)
Field: Chemistry — Analytical Chemistry

Hybridization and Characterization of a Deep Eutectic Solvent Molecularly Imprinted Polymer Membrane for the Removal of Bisphenol A A deep eutectic solvent molecularly imprinted polymer (DES-MIP) was synthesized via bulk polymerization using bisphenol A (BPA) as the template, DES as the monomer, ethylene glycol dimethyl acrylate (EGDMA) as the cross-linker, and benzoyl peroxide (BPO) as the initiator.A hybridized deep eutectic solvent molecular-imprinted polymer membrane (HDES-MIP) was produced by hybridizing cellulose acetate (CA) with a previously prepared DES-MIP.Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) were used to analyze the fundamental functional groups and morphology of the synthesized membrane.Kinetic and isotherm analyses of the HDES-MIP membrane revealed that the data corresponded well with pseudo-second-order kinetic (R 2 = 0.9986) and Langmuir isotherm models (R 2 = 0.9983).The maximum adsorption capacity was observed at pH 8. A thermodynamic study of the HDES-MIP membrane showed that the adsorption of BPA was exothermic and spontaneous.The development of a hybridized deep eutectic solvent molecular-imprinted polymer membrane (HDES-MIP) offers significant potential for the effective and environment-friendly removal of bisphenol A (BPA), emphasizing the importance of this research in addressing pollution concerns and advancing sustainable materials. Bisphenol A ; Molecularly imprinted polymer ; Deep eutectic solvent ; Membrane ; Characterization (materials science) ; Solvent ; Bisphenol ; Chemistry ; Polymer ; Eutectic system ; Chemical engineering ; Materials science ; Polymer chemistry ; Organic chemistry ; Epoxy ; Selectivity ; Nanotechnology ; Catalysis ; Biochemistry ; Engineering Analytical chemistry methods development ; Analytical Chemistry and Chromatography ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Vaibhav Bihani | Sahil Manchanda | Srikanth Sastry | Sayan Ranu | N. M. Anoop Krishnan
Source: arXiv (Cornell University) (preprint, 2023-01-29)
Field: Materials Science — Materials Chemistry

StriderNET: A Graph Reinforcement Learning Approach to Optimize Atomic Structures on Rough Energy Landscapes Optimization of atomic structures presents a challenging problem, due to their highly rough and non-convex energy landscape, with wide applications in the fields of drug design, materials discovery, and mechanics. Here, we present a graph reinforcement learning approach, StriderNET, that learns a policy to displace the atoms towards low energy configurations. We evaluate the performance of StriderNET on three complex atomic systems, namely, binary Lennard-Jones particles, calcium silicate hydrates gel, and disordered silicon. We show that StriderNET outperforms all classical optimization algorithms and enables the discovery of a lower energy minimum. In addition, StriderNET exhibits a higher rate of reaching minima with energies, as confirmed by the average over multiple realizations. Finally, we show that StriderNET exhibits inductivity to unseen system sizes that are an order of magnitude different from the training system. Maxima and minima ; Reinforcement learning ; Energy landscape ; Binary number ; Statistical mechanics ; Computer science ; Graph ; Materials science ; Energy (signal processing) ; Statistical physics ; Chemical physics ; Theoretical computer science ; Physics ; Mathematics ; Artificial intelligence ; Quantum mechanics ; Thermodynamics Machine Learning in Materials Science
Authors: Raúl Santoy-Flores | H. N. Fernández-Escamilla | J. I. Páez-Ornelas | E. Peréz‐Tijerina | J. Guerrero-Sánchez | R. Ponce‐Pérez | Noboru Takeuchi | Ma. Guadalupe Moreno‐Armenta
Source: Research Square (preprint, 2023-09-15)
Field: Materials Science — Materials Chemistry

Nb2C and Nb2CO2 MXenes as Anodes in Li-ion Batteries: A Comparative Study by First-Principles Calculations <title>Abstract</title> Resume: The new generation of Li-ion batteries is based on integrating 2D materials into the electrodes to increase energy density while reducing charging time and size. The two-dimensional transition metal carbides or nitrides (MXene) materials offer ideal electronic properties such as metallic behavior, low energy barriers for Li-ion diffusion, and structural stability. This study focuses on Nb2C and Nb2CO2 MXenes, which have shown promising Li-storage capacity, especially the oxidized phase. By using Density Functional Theory (DFT) and thermodynamics criteria, we study the Li intercalation process in both MXenes. Results show that the Li intercalation process in the oxidized phase is more stable. Also, the Li diffusion barriers are 35 meV and 250 meV for the bare and oxidized phase, because of the strong interaction between Li ions and O functional groups. Nb2C and Nb2CO2 MXenes deliver a maximum gravimetric theoretical capacity of 275 and 233 mAh/gr, respectively, with a stable performance. MXenes ; Materials science ; Intercalation (chemistry) ; Gravimetric analysis ; Diffusion ; Density functional theory ; Nitride ; Carbide ; Anode ; MAX phases ; Ion ; Phase (matter) ; Battery (electricity) ; Chemical physics ; Chemical engineering ; Nanotechnology ; Thermodynamics ; Inorganic chemistry ; Electrode ; Physical chemistry ; Computational chemistry ; Chemistry ; Metallurgy ; Layer (electronics) MXene and MAX Phase Materials ; Advancements in Battery Materials ; Graphene research and applications
Authors: Yuanhui Sun | Maosheng Miao
Source: arXiv (Cornell University) (preprint, 2023-03-10)
Field: Materials Science — Materials Chemistry

Assemble superhydrides with non-integer H/Metal ratios on metal templates Metal superhydrides such as CaH6, YH9 and LaH10 et. al., show a good potential to achieve room-temperature superconductivity and have been studied intensively in the past decade. With the help of diverse crystal structure prediction (CSP) methods, structures of binary superhydrides MHn with varying metals across the periodic table and many compositions up to n=24 have been thoroughly searched, and their properties and superconductivity thoroughly studied, without bringing any unexpected breakthrough. While the usual chemical space spanned by the integer H/M ratios n has almost been exhausted and many ternary superhydrides, consisting of two metals, have also been explored, there are large areas in the composition space that have not been systematically explored. For example, no explicit rule excludes a non-integer H/M ratio in the binary. However, a thorough structure search of MxHy, as well as ternary superhydrides, is a tremendous task and cannot reach the extent of the study of binary superhydrides with current CSP methods. Based on our recent template theory that explains the stability of metal superhydrides as the result of a "template effect" of metal lattices, we conducted a systematic search of MxHy and ternary superhydrides in two steps including the identification of the efficient templates and the assembly of superhydrides. With the help of this method, we identified many new superhydrides, including more than 30 complex clathrate superhydrides, many have more than 50 atoms in the primitive cell. The method also shows good potential to search ternary superhydrides in large scale. Ternary operation ; Periodic table ; Template ; Integer (computer science) ; Binary number ; Metal ; Space (punctuation) ; Superconductivity ; Table (database) ; Materials science ; Crystallography ; Nanotechnology ; Computer science ; Chemistry ; Physics ; Mathematics ; Data mining ; Condensed matter physics ; Arithmetic ; Quantum mechanics ; Metallurgy Hydrogen Storage and Materials ; Superconductivity in MgB2 and Alloys ; Rare-earth and actinide compounds
Authors: M. Mustafa Azeem | Qingyu Wang
Source: Preprints.org (preprint, 2023-08-18)
Field: Materials Science — Materials Chemistry

Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb2Ti2O7) and High Entropy Pyrochlores Pyrochlore oxides (A2B2O7) are potential nuclear waste substrate material due to their superior radiation resistance properties. We performed molecular dynamics simulations to study the structural properties and displacement cascades in ytterbium titanate pyrochlore (Yb2Ti2O7). We computed threshold displacement energy ( Ed ) and lattice constant ( ao) of Yb2Ti2O7. The effect of displacement cascades in Yb2Ti2O7 of recoils of energies 1 keV, 2 keV, 5 keV, 10 keV in different crystallographic directions ([100], [110], [111]) were studied. The number of defects is found to be proportional to the energy of incident PKA. Additionally, the Ed of pyrochlore is computed and it exhibits anisotropy. Furthermore, radiation damage in high-entropy pyrochlore (HEPy) i.e., YbYTiZrO7, YbGdTiZrO7 , Yb0.5Y0.5Eu0.5Gd0.5TiZrO7 were investigated and compared with Yb2Ti2O7. It was found that HEPy have a larger Ed as compared with Yb2Ti2O7 which exhibits characteristic of lower radiation damage resistance than HEPy. Our simulation proposed that HEPy alloys are more radiation resistant than individual pyrochlore constituents . This work will provide atomic insights in developing substrate materials for nuclear waste applications. Pyrochlore ; Ytterbium ; Materials science ; Anisotropy ; Radiation damage ; Radiation ; Condensed matter physics ; Nuclear physics ; Doping ; Physics ; Optics ; Optoelectronics Nuclear materials and radiation effects ; Nuclear Materials and Properties ; Geological and Geochemical Analysis