jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Glenn J. Sunley | Zhiqiang Yang | Benjamin J. Dennis‐Smither | Corneliu Buda | Amie Easey | Fiona Jackson | Gregory A. Price | Neil Sainty | Xingzhi Tan | Zhuoran Xu
Source: ChemRxiv (preprint, 2023-01-23)
Field: Chemistry — Inorganic Chemistry

Aromatic aldehydes as tuneable and ppm level potent promoters for zeolite catalysed methanol dehydration to DME Dimethyl ether (DME) is a valuable chemical intermediate and renewable fuel that can be made, via methanol, from many sources of carbon, including carbon dioxide and biomass. Benzaldehyde and its derivatives have been found to be promoters for zeolite catalysed methanol dehydration to DME at low temperature (110 to 150 oC). For the 3-dimensional medium pore zeolite H-ZSM-5 (MFI) the promotion is readily reversible and the potency of the promoter can be tuned by varying the substituent on the aromatic ring of the aldehyde. The most potent promoters are active at concentrations as low as 1 ppm relative to methanol. High throughput experimentation (HTE) is used to screen and rank potential promoters and catalysts and to collect high quality kinetic data for the most promising candidates discovered. The catalytic data and in-situ FT-IR-MS experiments combined with molecular modelling studies indicate a mechanism involving competitive adsorption of the aldehyde promoter on a Brønsted acid (BA) site, followed by reaction with methanol to give a hemi-acetal intermediate. Loss of water from the hemi-acetal intermediate generates a transient and highly reactive methyl oxonium species, [ArC(H)(=O-Me)]+, which then directly reacts with methanol via a SN2 mechanism to give DME and regenerate the aldehyde promoter and BA site. The methyl oxonium species is stabilized by electron-donating groups on the aromatic ring and the solvent like effect of the zeolite pore walls. Molecular descriptors were calculated by molecular modelling for the 22 aromatic aldehyde promoters tested. Multivariate linear regression analysis was used to build an interpretable model for aldehyde promotional activity in H-ZSM-5 and in another 3-dimensional medium pore zeolite, H-ZSM-11 (MEL). Oxonium ion ; Chemistry ; Methanol ; Aldehyde ; Catalysis ; Acetal ; Zeolite ; Organic chemistry Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Guillermo Restrepo
Source: ChemRxiv (preprint, 2023-12-22)
Field: Chemistry — Physical and Theoretical Chemistry

Spaces of mathematical chemistry In an effort to expand the domain of mathematical chemistry and inspire research beyond the realms of graph theory and quantum chemistry, I explore five mathematical chemistry spaces and their interconnectedness through mappings. These spaces are characterised by their elements and the concept of proximity that binds these elements within the space. These spaces comprise the chemical space, which encompasses substances and reactions; the space of reaction conditions, spanning the physical and chemical aspects involved in chemical reactions; the space of reaction grammars, which encapsulates the rules for creating and breaking chemical bonds; the space of substance properties, covering all documented measurements regarding substances; and the space of substance representations, composed of the various ontologies for characterising substances. Space (punctuation) ; Chemical space ; Quantum chemistry ; Chemistry ; Graph ; Computer science ; Theoretical computer science ; Organic chemistry ; Molecule History and advancements in chemistry ; Computational Drug Discovery Methods
Authors: Glenn J. Sunley | Zhiqiang Yang | Benjamin J. Dennis‐Smither | Corneliu Buda | Amie Easey | Fiona Jackson | Gregory A. Price | Neil Sainty | Xingzhi Tan | Zhuoran Xu
Source: ChemRxiv (preprint, 2023-01-24)
Field: Chemistry — Inorganic Chemistry

Aromatic aldehydes as tuneable and ppm level potent promoters for zeolite catalysed methanol dehydration to DME Dimethyl ether (DME) is a valuable chemical intermediate and renewable fuel that can be made, via methanol, from many sources of carbon, including carbon dioxide and biomass. Benzaldehyde and its derivatives have been found to be promoters for zeolite catalysed methanol dehydration to DME at low temperature (110 to 150 oC). For the 3-dimensional medium pore zeolite H-ZSM-5 (MFI) the promotion is readily reversible and the potency of the promoter can be tuned by varying the substituent on the aromatic ring of the aldehyde. The most potent promoters are active at concentrations as low as 1 ppm relative to methanol. High throughput experimentation (HTE) is used to screen and rank potential promoters and catalysts and to collect high quality kinetic data for the most promising candidates discovered. The catalytic data and in-situ FT-IR-MS experiments combined with molecular modelling studies indicate a mechanism involving competitive adsorption of the aldehyde promoter on a Brønsted acid (BA) site, followed by reaction with methanol to give a hemi-acetal intermediate. Loss of water from the hemi-acetal intermediate generates a transient and highly reactive methyl oxonium species, [ArC(H)(=O-Me)]+, which then directly reacts with methanol via a SN2 mechanism to give DME and regenerate the aldehyde promoter and BA site. The methyl oxonium species is stabilized by electron-donating groups on the aromatic ring and the solvent like effect of the zeolite pore walls. Molecular descriptors were calculated by molecular modelling for the 22 aromatic aldehyde promoters tested. Multivariate linear regression analysis was used to build an interpretable model for aldehyde promotional activity in H-ZSM-5 and in another 3-dimensional medium pore zeolite, H-ZSM-11 (MEL). Oxonium ion ; Chemistry ; Methanol ; Aldehyde ; Catalysis ; Acetal ; Zeolite ; Organic chemistry Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Zhonghui Song | Xingyu Xiong | Liming Ba | Kao Liang
Source: E3S Web of Conferences (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Experiment-based simulation of a cross-flow large-scale SOFC model The multi-physical field full-coupling simulation of solid oxide fuel cell (SOFC) stack requires huge computational resources. Repeated iteration of highly non-linear calculation is easy to cause oscillation and lead to solution failure. At present, the simulation of SOFC stack models mainly focuses on the co-flow condition and counter-flow condition models. Most of them are simplified models that simplify the stack scale or physical field. In this paper, a SOFC decoupling model based on machine learning is established, and the full three-dimensional and multi-physical fields of the cross-flow large-scale SOFC stack are simulated. The model is divided into three parts for calculation, unit cell model, alternative mapping model, and cross-flow large-scale SOFC stack model. The alternative mapping model obtained by the BP neural network algorithm replaces the nonlinear multi-physics equations in the traditional model. Compared with the traditional method, the decoupling model can greatly reduce the computing resources and improve the stability of computing. In this paper, the experimental data of the single cell and the 30-layer stack are used to calibrate and verify the simulation results of stack. Studying the performance of the SOFC stack under different parameter conditions. Temperature, flow uniformity, gas mole fraction, and voltage distribution in the SOFC stack under different inlet flow rates and stack currents are obtained. Obtaining the output power and fuel utilization rate of the stack under different working conditions. Stack (abstract data type) ; Decoupling (probability) ; Nonlinear system ; Solid oxide fuel cell ; Flow (mathematics) ; Computer science ; Volumetric flow rate ; Simulation ; Control theory (sociology) ; Engineering ; Mechanics ; Anode ; Control engineering ; Chemistry ; Physics Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Catalytic Processes in Materials Science
Authors: Universiti Teknologi PETRONAS | Jemilat Yetunde Yusuf | Hassan Soleimani | Lee Kean Chuan | Bashiru Bolaji Balogun | Asmau Iyabo Balogun | Mufutau A. Salawu
Source:  (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis and characterization of NixCu1-xFe2O4 as fillers for conductive polymer composite in EMI shielding application High-performance electromagnetic (EM) interference shielding materials have become indispensable to prevent the adverse effect of EM pollution on human beings and safeguard electronic equipment from EM interference. This research proposes a new route to regulate the percolation threshold of conductive fillers in conductive polymer composites. Nano-size nickel copper ferrite nanoparticles (NixCu1-xFe2O4) were prepared by a facile Co-precipitation method at different stoichiometric ratios and can be used to change the chemical vicinity of other conductive materials in conductive polymer composites. The resulting nanoparticles were characterized by X-ray diffraction (XRD) to depict their crystallinity and a scanning electron microscope (SEM) to study their surface morphology. The result showed nanosized Ni0.75Cu0.25Fe2O4 has a crystalline size of 38.4nm with nanorod bundle-like structures surrounded by small, uniform nanocrystals. This unique morphology will be favorable for EMI shielding application. Electromagnetic shielding ; Characterization (materials science) ; EMI ; Materials science ; Composite number ; Electrical conductor ; Composite material ; Conductive polymer ; Polymer ; Electromagnetic interference ; Filler (materials) ; Conductivity ; Electronic engineering ; Nanotechnology ; Physics ; Engineering Electromagnetic wave absorption materials ; Advancements in Battery Materials ; Recycling and Waste Management Techniques
Authors: Zhiqi Dai | Ruoshi Yuan | Ruyue Yuan | Yan‐Jun Liu | Jiang Xu
Source: Research Square (preprint, 2023-04-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Understanding the role of Reynolds number on self-assembly formation of nanoparticles Abstract Self-assembly formation of nanoparticles (NPs) is a central theme in nanotechnology that has garnered significant attention in both academia and industry. The size of self-assembled NPs plays crucial role in their physicochemical properties. It has long been known that when macromolecules in a solvent being exposed to an anti-solvent, they can spontaneously form NPs of varying sizes through static diffusion (mixing rate = 0) and dynamic convection (mixing rate &gt; 0). However, the impact of solvent mixing rate on the size of self-assembled NPs remains a mystery. Here, for the first time, we mathematically and experimentally prove that Reynolds number (Re), which quantifies fluid turbulence, is decisive on the self-assembly formation of NPs, by exponentially influencing the way kinetic energy of precursor molecules converting into surface energy of subsequent NPs. We surprisingly find that various self-assembly systems share a very similar critical value of Re about 1,000 ~ 1,200, which predetermines whether self-assembly occurs following a low or high energy dissipation pathway. This new framework further enables us to quantitatively determine energy conversion efficiency of a self-assembly process, measure surface tension of NP in a complex system, and predict NP size at arbitrary Re (including 0), which cannot be achieved in the past due to the limits of technology. Reynolds number ; Nanoparticle ; Nanotechnology ; Mechanics ; Materials science ; Chemical engineering ; Engineering ; Physics ; Turbulence Gold and Silver Nanoparticles Synthesis and Applications ; Pickering emulsions and particle stabilization ; Coagulation and Flocculation Studies
Authors: N.C. Nwokem | Idowu Elijah Agbele | Uba Sani | Israel Kehinde Omoniyi | Gaba Echiobi Emmanuel
Source: FUDMA Journal of Sciences (article, 2023-08-30)
Field: Materials Science — Materials Chemistry

COMPARATIVE STUDIES OF STANDARD STAINLESS STEEL AND IMPROVISED METALLIC IMPLANTS AND CORROSION INHIBITION POTENTIAL OF GUAIACUM OFFICINALE VIA ELECTROCHEMICAL AND COMPUTATIONAL APPROACHES The malleability and fabrication of metal and associated alloys, as well as their vast range of applications, are significantly influenced by their physiochemical characteristics. Gas chromatograph mass spectrometer revealed the presence of eight (8) bioactive components, which are responsible for the inhibitory activities. Having a maximum inhibition efficiency of 85.17 at an inhibitor dose of 0.5g/L, there is a significantly reduction in reaction number in the presence of Guaiacum officinale extract compared to the blank solution. The electrochemical parameters for the improvised metallic biomaterial in 1.0 M HCl solution in the presence and absence of inhibitor concentrations revealed the high polarization region, thus a wide potential range. The addition of the inhibitor affected the anodic and the cathodic partial reactions, which signifies mixed-type mechanism of inhibition. The rate of corrosion mitigation increases in the presence of inhibitors when compared with a blank solution as a result of thin-film formation on metal/solution interface. This work give relevant information on the efficiency of Guaiacum officinale as an inhibitor for improvised metallic biomaterial in 1M HCl. The biocompatibility test showed that mechanical and chemical properties are within the recommended values. Corrosion ; Electrochemistry ; Materials science ; Metal ; Biomaterial ; Polarization (electrochemistry) ; Cathodic protection ; Biocompatibility ; Reducing agent ; Nuclear chemistry ; Metallurgy ; Chemistry ; Electrode ; Nanotechnology ; Organic chemistry ; Physical chemistry Corrosion Behavior and Inhibition ; Electrodeposition and Electroless Coatings ; Electrochemical Analysis and Applications
Source: Physical Chemistry Chemical Physics (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Contents list Permissions Request permissions Contents list Phys. Chem. Chem. Phys., 2023, 25, 21115 DOI: 10.1039/D3CP90173D This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given. Read more about how to correctly acknowledge RSC content. Acknowledgement ; Chromatin structure remodeling (RSC) complex ; Attribution ; Computer science ; Library science ; Chemistry ; Computer security ; Psychology ; Social psychology Luminescence Properties of Advanced Materials ; Quantum Dots Synthesis And Properties ; Advanced Photocatalysis Techniques
Authors: Yandong Sun | Yupeng Ma | Jinyu Zhang | Tian‐Ran Wei | Xun Shi | David Rodney | Ben Xu
Source: arXiv (Cornell University) (preprint, 2023-12-09)
Field: Materials Science — Materials Chemistry

Van der Waals semiconductor InSe plastifies by phase transformation Inorganic semiconductor materials are integral to various modern technologies, yet their brittleness and limited deformability/processability pose a significant challenge in the development of flexible, wearable, and miniaturized electronics. The recent discovery of room-temperature plasticity in a few inorganic semiconductors offers a promising pathway to address this challenge, but the deformation mechanisms of these materials remain unclear. Here, we investigate the deformation of InSe, a two-dimensional (2D) van der Waals (vdW) semiconductor with substantial plasticity. By developing a machine-learned deep potential, we perform atomistic simulations that capture the deformation features of hexagonal InSe upon out-of-plane compression. Surprisingly, we discover that InSe plastifies through a so-far unrecognized martensitic phase transformation; that is, the layered hexagonal structure is converted to a tetragonal lattice with specific orientation relationship. This observation is corroborated by high-resolution experimental observations and theory. It suggests a change of paradigm, where the design of new plastically-deformable inorganic semiconductors should focus on compositions and structures that favor phase transformations rather than traditional dislocation slip. van der Waals force ; Semiconductor ; Tetragonal crystal system ; Materials science ; Nanotechnology ; Dislocation ; Condensed matter physics ; Deformation (meteorology) ; Slip (aerodynamics) ; Crystallography ; Optoelectronics ; Crystal structure ; Chemistry ; Composite material ; Physics ; Thermodynamics 2D Materials and Applications ; MXene and MAX Phase Materials ; Machine Learning in Materials Science
Authors: Di MA | Shuying LI | Xinyu Lyu | Shubai LI | Yang Cao
Source: Materials Science (article, 2023-02-13)
Field: Materials Science — Materials Chemistry

Electrochemical Impedance Spectroscopy Study of Porous Anodic Alumina Films Fabricated at Low Temperature A method of fabrication of AAO film in 0.3 mol/L H2C2O4 by adding 1,2-propanediol(PROH) and at sub-zero temperature has been proposed. The electrochemical characteristics of the barrier and porous layers of AAO films before and after pore-filling are examined using electrochemical impedance spectroscopy (EIS). It is shown that the high and medium frequency range corresponds to the barrier layer properties and the low frequency ranges reflect the sealed porous layer properties. The calculated thickness of the barrier layer is in the range of 1 ~ 18 nm. The resistance (Rb) and the thickness (δb) of the barrier layer increase and the capacitance of the barrier layer (CPEb) decrease with the volume percentage of PROH increasing from in electrolyte from 25 % to 75 %. The surface non-homogeneity of AAO film goes better by pore-filling, leading to a decrease in the capacitance of the porous layer (CPEp) and an increase in the porous layer thickness. Dielectric spectroscopy ; Barrier layer ; Materials science ; Capacitance ; Electrolyte ; Porosity ; Layer (electronics) ; Anode ; Electrochemistry ; Fabrication ; Atmospheric temperature range ; Spectroscopy ; Analytical Chemistry (journal) ; Composite material ; Electrode ; Chemistry Anodic Oxide Films and Nanostructures ; Smart Materials for Construction ; Corrosion Behavior and Inhibition
Authors: Shinya Mine | Takashi Toyao | Ken‐ichi Shimizu | Yoyo Hinuma
Source: arXiv (Cornell University) (preprint, 2023-04-21)
Field: Materials Science — Materials Chemistry

Comparison of Matlantis and VASP bulk formation and surface energies in metal hydrides, carbides, nitrides, oxides, and sulfides Generic neural network potentials without forcing users to train potentials could result in significantly acceleration of total energy calculations. Takamoto et al. [Nat. Commun. (2022), 13, 2991] developed such a deep neural network potential (NNP) and made it available in their Matlantis package. We compared the Matlantis bulk formation, surface, and surface O vacancy formation energies of metal hydrides, carbides, nitrides, oxides, and sulfides with our previously calculated VASP values obtained from first-principles with the PBEsol(+U) functional. Matlantis bulk formation energies were consistently ~0.1 eV/atom larger and the surface energies were typically ~10 meV/Å^2 smaller than the VASP counterpart. Surface O vacancy formation energies were generally underestimated within ~0.8 eV. These results suggest that Matlantis energies could serve as a relatively good descriptor of the VASP bulk formation and surface energies. Vacancy defect ; Nitride ; Metal ; Carbide ; Atom (system on chip) ; Materials science ; Binding energy ; Surface (topology) ; Chemical physics ; Chemistry ; Crystallography ; Atomic physics ; Nanotechnology ; Metallurgy ; Physics ; Geometry Machine Learning in Materials Science ; Metal and Thin Film Mechanics ; Catalytic Processes in Materials Science
Authors: Andrea Grisafi | Augustin Bussy | Mathieu Salanne | Rodolphe Vuilleumier
Source: arXiv (Cornell University) (preprint, 2023-04-18)
Field: Materials Science — Materials Chemistry

Data for "Predicting the charge density response in metal electrodes" Dataset associated with the manuscript "Predicting the charge density response in metal electrodes", as published in https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.7.125403. Electric field ; Polarization (electrochemistry) ; Electrode ; Materials science ; Electrolyte ; Charge (physics) ; Electrostatic induction ; Voltage ; Charge density ; Voltage drop ; Computational physics ; Physics ; Chemistry ; Quantum mechanics Machine Learning in Materials Science ; Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion
Authors: Jian Tang | Siddhant Kumar | Laura De Lorenzis | Ehsan Hosseini
Source: arXiv (Cornell University) (preprint, 2023-04-05)
Field: Materials Science — Materials Chemistry

Neural Cellular Automata for Solidification Microstructure Modelling We propose Neural Cellular Automata (NCA) to simulate the microstructure development during the solidification process in metals. Based on convolutional neural networks, NCA can learn essential solidification features, such as preferred growth direction and competitive grain growth, and are up to six orders of magnitude faster than the conventional Cellular Automata (CA). Notably, NCA delivers reliable predictions also outside their training range, which indicates that they learn the physics of the solidification process. While in this study we employ data produced by CA for training, NCA can be trained based on any microstructural simulation data, e.g. from phase-field models. Cellular automaton ; Microstructure ; Process (computing) ; Convolutional neural network ; Artificial neural network ; Materials science ; Computer science ; Range (aeronautics) ; Automaton ; Biological system ; Phase (matter) ; Artificial intelligence ; Metallurgy ; Physics ; Composite material ; Biology Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Metallurgy and Material Forming
Authors: Wataru Matsuoka | Yu Harabuchi | Yuuya Nagata | Satoshi Maeda
Source: ChemRxiv (preprint, 2023-01-12)
Field: Materials Science — Materials Chemistry

Highly Chemoselective Ligands for Suzuki–Miyaura Cross-Coupling Reaction Based on Virtual Ligand-Assisted Screening Ligand screening is a crucial step in the development of transition metal catalysis, as it involves identifying the optimal ligand for a particular reaction from a large pool of candidate molecules. Conventionally, this process is performed through a time-consuming and resource-intensive trial-and-error approach. One alternative strategy for streamlining this process is a transition state theory (TST)-based approach, which aims to design optimal catalysts using quantum chemical calculations. However, TST-based ligand screening can be impractical owing to the large number of ligands that need to be evaluated through quantum chemical calculations. In this study, we present a practical TST-based ligand screening method in accordance with our virtual ligand-assisted (VLA) screening strategy. Using the chemoselective Suzuki–Miyaura cross-coupling (SMC) reaction of p-chlorophenyl triflate as the target reaction, we identified the features of phosphine ligands that maximize chemoselectivity through VLA screening. Based on the obtained results, we successfully found several ligands with high chemoselectivity. Our results suggest that the VLA screening strategy could be a useful tool for ligand screening and catalyst design. Chemoselectivity ; Ligand (biochemistry) ; Combinatorial chemistry ; Trifluoromethanesulfonate ; Virtual screening ; Chemistry ; Catalysis ; Phosphine ; Coupling reaction ; Computer science ; Stereochemistry ; Organic chemistry ; Pharmacophore Machine Learning in Materials Science ; Complex Network Analysis Techniques ; Molecular spectroscopy and chirality