jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ali N. A. Koam | Ali Ahmad | Raed Qahiti | Muhammad Azeem | Waleed Hamali
Source: Complexity (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Enhanced Chemical Insights into Fullerene Structures via Modified Polynomials This work explores the complicated realm of fullerene structures by utilizing an innovative algebraic lens to unravel their chemical intricacies. We reveal a more profound comprehension of the structural subtleties of fullerenes by the computation of modified polynomials that are customized to their distinct geometric and electrical characteristics. In addition to enhancing the theoretical underpinnings, the interaction between algebraic characteristics and fullerene structures creates opportunities for real‐world applications in materials science and nanotechnology. Our results provide a novel viewpoint that bridges the gap between algebraic abstraction and chemical reality. They also open up new avenues for the manipulation and construction of materials based on fullerenes with customized features. Topological or numerical descriptors are used to associate important physicomolecular restrictions with important molecular structural features such as periodicity, melting and boiling points, and heat content for various 2 and 3D molecular preparation graphs or networking. The degree of an atom in a molecular network or molecular structure is utilized in this study to calculate the degree of atom‐based numerics. The modified polynomial technique is a more recent way of assessing molecular systems and geometries in chemoinformatics. It emphasizes the polynomial nature of molecular features and gives numerics in algebraic expression. Particularly in this context, we describe multiple cages topologically based on the fullerene molecular form as polynomials, and several algebraic properties, including the Randić number and the modified polynomials of the first and second Zagreb numbers, are measured. By applying algebraic methods, we computed topological descriptors such as the Randić number and Zagreb indices. Our qualitative analysis shows that these descriptors significantly improve the prediction of molecular behavior. For instance, the Randić index provided insights into the stability and reactivity of fullerene structures, while the Zagreb indices helped us understand their potential in electronic applications. Our results suggest that modified polynomials not only offer a refined perspective on fullerene structures but also enable the design of materials with tailored properties. This study highlights the potential for these algebraic tools to bridge the gap between theoretical models and practical applications in nanotechnology and materials science, paving the way for innovations in drug delivery, electronic devices, and catalysis. Fullerene ; Materials science ; Chemistry ; Organic chemistry Fullerene Chemistry and Applications ; Carbon Nanotubes in Composites ; Graphene research and applications
Authors: Nataliia Tsapko | , | G. N. Shabanova | Сергій Логвінков
Source: Voprosy Khimii i Khimicheskoi Tekhnologii (article, 2024-09-01)
Field: Materials Science — Materials Chemistry

Thermodynamics of the reactive phase formation of the binder of the CoO–BaO–Al2O3 system for electromagnetic radiation protection The article discusses the physicochemical basis for the production of barium aluminate binders, supplemented with compounds and solid solutions including cobalt oxide. The results of calculating the temperature dependence of Gibbs free energy are presented for model reactions simulating all possible variants of two-phase equilibria in the CoO–BaO–Al2O3 system. Using thermodynamic analysis, the stability of the terminals of the above system is established, which makes it possible to triangulate it. The complete subsolidus structure is presented, as well as the geometric and topological characteristics of the CoO–BaO–Al2O3 system and its phases. The presented results of thermodynamic analysis of solid-phase reactions involving barium aluminates and cobalt-containing oxides allow comparing the paths of reaction phase formation of binders from various ingredients. The article substantiates the possibility of effectively modifying barium-aluminum binders with waste cobalt catalysts on corundum supports. These circumstances make it possible to justify the choice of raw materials at a qualitative level, and, in combination with calculated data on the geometrostatistical characteristics of the subsolidus structure of the CoO–BaO–Al2O3 system, to obtain technologically important information about the features of dosage and mixing of components when fabricating the binder. The results of this study allow reducing the number of long-duration and labor-intensive experiments to obtain a modified binder with a target set of characteristics. Barium ; Gibbs free energy ; Corundum ; Thermodynamics ; Cobalt ; Phase (matter) ; Materials science ; Barium oxide ; Solid solution ; Oxide ; Aluminate ; Cobalt oxide ; Phase diagram ; Chemical engineering ; Chemistry ; Metallurgy ; Organic chemistry ; Physics Nuclear materials and radiation effects ; Recycling and utilization of industrial and municipal waste in materials production ; Advanced materials and composites
Authors: Diego López‐Alcalá | Ziqi Hu | José J. Baldoví
Source: arXiv (Cornell University) (preprint, 2024-10-17)
Field: Chemistry — Organic Chemistry

Graphendofullerene: a novel molecular two-dimensional ferromagnet Carbon chemistry has attracted a lot of attention by chemists, physicists and material scientists in the last decades. The recent discovery of graphullerene provides a promising platform for many applications due to its exceptional electronic properties and the possibility to host molecules or clusters inside the fullerene units. Herein, we introduce graphendofullerene, a novel molecular-based two-dimensional (2D) magnetic material formed by trimetallic nitrides clusters encapsulated on graphullerene. Through first-principles calculations, we demonstrate the successful incorporation of the molecules into the 2D network formed by C$_{80}$ fullerenes, which leads to a robust long-range ferromagnetic order with a Curie temperature (Tc) of 38 K. Additionally, we achieve a 45% increase in Tc by strain engineering. These findings open the way for a new family of molecular 2D magnets based on graphendofullerene for advanced technologies. Ferromagnetism ; Business ; Physics ; Condensed matter physics Fullerene Chemistry and Applications ; Graphene research and applications ; Magnetism in coordination complexes
Authors: Taek‐Seung Kim | C. R. O'Connor | Samantha L. Le | C. Reece
Source: Journal of Materials Chemistry A (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

A well-defined supported Pt nanoparticle catalyst for heterogeneous catalytic surface science A well-defined 2 nm Pt/SiO 2 catalyst that can be dynamically modified without irreversibly changing the underlying structure in reductive and oxidative environments, but that rapidly sinters under reaction conditions. Catalysis ; Nanoparticle ; Nanotechnology ; Chemical engineering ; Heterogeneous catalysis ; Materials science ; Chemistry ; Engineering ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Hydrodesulfurization Studies
Authors: Oliver Christensen | Ana-Iulia Hutu | Henrik H. Kristoffersen | Jan Rossmeisl
Source: ChemRxiv (preprint, 2024-01-10)
Field: Materials Science — Materials Chemistry

N2 dissociation on AuCoFeMoRu high-entropy alloys: Circumventing scaling relations and step dependencies Finding a better catalyst for the reduction of nitrogen to ammonia would be of considerable use to the chemical industry, allowing for cheaper and possibly decentralized ammonia production. One approach to find a better catalyst is to explore the element component space continuously via the use of high-entropy alloys, uncovering as of yet untested multi-element catalysts and reaction sites to optimize reaction activity. Utilizing DFT calculations and microkinetic modeling, we use the AuCoFeMoRu high-entropy alloy as a discovery platform for \ch{N2} reduction catalysts. Testing both terrace and step sites, we find that high-entropy alloy terraces can reach as high activities as steps for the \ch{N2} reduction reaction, due to their heterogeneous surface structure. We also find that high-entropy alloys are able to circumvent the scaling relations to an extent, due to the decoupling of the transition state and final state structure of the reaction. We discover several promising high-entropy alloy reaction sites, with a roughly twofold improvement in activity over the best monometallic surface. However, significantly larger gains in activity seem to still be fundamentally limited by the scaling relations. Scaling ; Catalysis ; Ammonia production ; Entropy production ; Alloy ; Entropy (arrow of time) ; Dissociation (chemistry) ; Decoupling (probability) ; Materials science ; Chemistry ; Statistical physics ; Thermodynamics ; Physical chemistry ; Mathematics ; Physics ; Metallurgy ; Engineering ; Organic chemistry ; Geometry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Ammonia Synthesis and Nitrogen Reduction
Authors: Andrew Lee | Sarah N. Elliott | Hassan Harb | Logan Ward | Ian Foster | Larry A. Curtiss | Rajeev S. Assary
Source: ChemRxiv (preprint, 2024-01-30)
Field: Materials Science — Materials Chemistry

E_min: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability Predicting the synthesizability of a new molecule remains an unsolved challenge that chemists have long tackled with heuristic approaches. Here, we report a new method for predicting synthesizability using a simple, yet accurate thermochemical descriptor. We introduce E_min, the energy difference between a molecule and its lowest energy constitutional isomer, as a synthesizability predictor that is accurate, physically meaningful, and first-principles based. We apply E_min to 134,000 molecules in the QM9 dataset and find that E_min is accurate when used alone and reduces incorrect predictions of "synthesizable" by up to 52% when used to augment commonly-used prediction methods. Our work illustrates how first-principles thermochemistry and heuristic approximations for molecular stability are complementary, opening a new direction for synthesizability prediction methods Computer science Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemistry and Chemical Engineering
Authors: Prasadanie K. Adhihetty | Sujoy Halder | Usman O. Abu | Xiao‐An Fu | Michael H. Nantz
Source: Talanta (article, 2024-05-01)
Field: Chemistry — Spectroscopy

Cesium ion-guided detection of trichloroethylene in air Chemistry ; Trichloroethylene ; Caesium ; Ion ; Environmental chemistry ; Radiochemistry ; Chromatography ; Inorganic chemistry ; Organic chemistry Mass Spectrometry Techniques and Applications ; Advanced Chemical Sensor Technologies ; Analytical Chemistry and Chromatography
Authors: Ahmed A. Al‐Amiery
Source: Journal of Materials and Engineering (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Inhibition of Corrosion in Acidic Solutions: A Mini-Review on the Role of Heterocyclic Compounds Corrosion poses a persistent challenge in acidic environments, necessitating the exploration of effective corrosion inhibitors. This mini-review focuses on the utilization of heterocyclic compounds as corrosion inhibitors in acidic solutions. Beginning with an overview of corrosion mechanisms in acidic environments, we delve into the diverse array of heterocyclic compounds investigated for their corrosion inhibition properties. Emphasis is placed on elucidating the mechanisms through which these compounds mitigate corrosion, ranging from surface adsorption to film formation. Recent advancements in the field are highlighted, showcasing novel compounds and formulations exhibiting promising results. A comparative analysis evaluates the effectiveness of various heterocyclic compounds, considering factors such as inhibition efficiency, cost, and environmental considerations. Despite notable successes, challenges and limitations are discussed, paving the way for future research directions. In conclusion, this mini-review underscores the significant strides made in harnessing heterocyclic compounds as corrosion inhibitors, offering a glimpse into their potential impact on addressing corrosion challenges in acidic environments. Corrosion ; Adsorption ; Biochemical engineering ; Corrosion inhibitor ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Engineering Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Laurance Papale | Bronson Philippa | Boris Makarenko | Oomman K. Varghese | Mohan V. Jacob
Source: RSC Sustainability (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Sustainable low temperature carrier gas-free growth of graphene on non-catalytic substrates Sustainable vertically aligned graphene is grown on soda lime with an orange oil precursor, then utilized as a humidity sensor. Graphene ; Materials science ; Lime ; Humidity ; Chemical engineering ; Catalysis ; Fossil fuel ; Nanotechnology ; Metallurgy ; Chemistry ; Organic chemistry ; Meteorology ; Engineering ; Geography Graphene research and applications ; 2D Materials and Applications ; Supercapacitor Materials and Fabrication
Authors: Murillo L. Martins | Tao Wang | Sheng Dai | Eugene Mamontov
Source: The Journal of Physical Chemistry Letters (article, 2024-08-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The Polarity of Co-solvents Regulates the Charge Storage Mechanisms in Supercapacitors with Concentrated Electrolytes Developing better energy storage devices depends on comprehending the underlying mechanisms involved in charge storage. With the continuous conception of new electrolytes, this task becomes progressively more urgent and complex. An example is the utilization of co-solvated concentrated solutions. While these show promising electrochemical responses, their dynamic properties (especially under confinement) and their relationships with performance are not fully understood. Here, we combined modified step potential electrochemical spectroscopy and quasielastic neutron scattering to investigate systems composed of activated mesoporous carbon (AMC) and concentrated solutions of lithium bis(trifluoromethanesulfonyl)imide in acetonitrile co-solvated with either toluene or acetone. We report that acetone does not impair surface-controlled mechanisms, contrary to the case with toluene, which competes with charged species to populate the AMC's pores without contributing to charge storage. In turn, toluene promotes a greater overall capacitance owing to Faradaic processes, which may be related to changes in the solvation structures under confinement. Electrolyte ; Solvation ; Supercapacitor ; Electrochemistry ; Toluene ; Materials science ; Capacitance ; Energy storage ; Acetonitrile ; Chemical physics ; Nanotechnology ; Chemistry ; Chemical engineering ; Solvent ; Electrode ; Physical chemistry ; Organic chemistry ; Physics Supercapacitor Materials and Fabrication ; Advanced Battery Materials and Technologies ; Advancements in Battery Materials
Authors: Kelvin Wong | Qi Runzhang | Ye Yang | Zhi Luo | Stefan Guldin | Keith T. Butler
Source: ChemRxiv (preprint, 2024-04-17)
Field: Materials Science — Materials Chemistry

Predicting Colloidal Interaction Parameters from Small Angle X-Ray Scattering Curves using Artificial Neural Networks and Markov Chain Monte Carlo Sampling Small Angle X-Ray Scattering (SAXS) is a characterization technique which allows for the study of colloidal interactions by fitting the structure factor of the SAXS profile for a selected model and closure relation. However, the applicability of this approach is constrained by the limited number of existing models which can be fitted analytically, as well as the narrow operating range for which the models are valid. In this work, we demonstrate a proof-of-concept for using an artificial neural network (ANN) trained on small-angle x-ray scattering (SAXS) curves obtained from Monte Carlo (MC) simulations to predict values of the effective macroion valency (Zeff) and the Debye length (κ) for a given SAXS profile. This ANN, which was trained on 200,000 simulated SAXS curves, was able to predict values of Zeff and κ for a test set containing 25,000 simulated SAXS curves with ±20% accuracy to the ground truth values. Subsequently, an ANN was used as a surrogate model in a Markov Chain Monte Carlo sampling algorithm to obtain maximum a posteriori (MAP), associated confidence intervals estimates and details of correlations of Zeff and κ for an experimentally obtained SAXS profile. Small-angle X-ray scattering ; Monte Carlo method ; Scattering ; Markov chain Monte Carlo ; Statistical physics ; Small-angle scattering ; Metropolis–Hastings algorithm ; Materials science ; Physics ; Mathematics ; Statistics ; Optics Material Dynamics and Properties ; Phase Equilibria and Thermodynamics ; Adsorption, diffusion, and thermodynamic properties of materials
Authors: Boulanouar Messaoudı | Yazid Datousaıd | Hadjer Mıssoum | Abbes Benchadlı | Ismail Bilal Chatı | Tarik Attar
Source: Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry : (article, 2024-05-21)
Field: Materials Science — Materials Chemistry

Investigating the corrosion inhibition of copper using DFT theoretical study with three organic molecules A theoretical study of the inhibition efficiency of three organic heterocyclic molecules has been thoroughly probed using density functional theory B3LYP/6-31G(d) level. The calculated global quantities such as electrophilicity and nucleophilicity show that the three organic inhibitors are nucleophiles. The obtained values of charge transfer and energy of back-donation show that the 2-amino-4-(4-bromophenyl)thiophene-3-carbonitrile is the best inhibitor. Parr function indices have been calculated to determine the most preferred sites for the nucleophilic attacks towards the electrophilic transition metal surface of copper. The electrostatic surface potential has been mapped in order to explore the major regions of the molecules responsible of the inhibition. It is found that the zone surrounding the nitrogen atom and the -aromatic system of benzene are the one forming the protection layer. The theoretical results are in good commitment with the experimental results. Nucleophile ; Electrophile ; Chemistry ; Density functional theory ; Molecule ; Copper ; Computational chemistry ; Thiophene ; Benzene ; Atom (system on chip) ; Potential energy surface ; Metal ; Chemical physics ; Inorganic chemistry ; Organic chemistry ; Catalysis Corrosion Behavior and Inhibition ; Organic Chemistry Cycloaddition Reactions ; Nonlinear Optical Materials Research
Authors: Yeongsu Cho | Heather J. Kulik
Source: ChemRxiv (preprint, 2024-02-02)
Field: Chemistry — Inorganic Chemistry

Improving Gas Adsorption Modeling for MOFs by Local Calibration of Hubbard U Parameters While computational screening with density functional theory (DFT) is frequently employed for the screening of metal-organic frameworks (MOFs) for gas separation and storage, commonly applied generalized gradient approximations (GGAs) exhibit self-interaction errors, that hinder predictions of adsorption energies. We investigate the Hubbard U parameter to augment DFT calculations for full periodic MOFs, targeting a more precise modeling of gas molecule–MOF interactions, specifically for N2, CO2, and O2. We introduce a calibration scheme for the U parameter, which is tailored for each MOF, by leveraging higher-level calculations on the secondary building unit (SBU) of the MOF. When applied to the full periodic MOF, the U parameter calibrated against hybrid HSE06 calculations of SBUs successfully reproduces hybrid-quality calculations of the adsorption energy of the periodic MOF. The mean absolute deviation (MAD) of adsorption energies reduces from 0.13 eV for a standard GGA treatment to 0.06 eV with the calibrated U, demonstrating the utility of the calibration procedure when applied to the full MOF structure. Furthermore, attempting to use CCSD(T) calculations of isolated SBUs for this calibration procedure shows varying degrees of success in predicting the experimental heat of adsorption. It improves accuracy for N2 adsorption for cases of overbinding, whereas its impact on CO2 is minimal, and ambiguities in spin state assignment hinder consistent improvements of O2 adsorption. Our findings emphasize the limitations of cluster models and advocate the use of full periodic MOF systems with a calibrated U parameter, providing a more comprehensive understanding of gas adsorption in MOFs. Adsorption ; SBus ; Calibration ; Metal-organic framework ; Hubbard model ; Molecule ; Thermodynamics ; Chemistry ; Statistical physics ; Physics ; Materials science ; Computational chemistry ; Physical chemistry ; Quantum mechanics ; Superconductivity Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Machine Learning in Materials Science
Authors: Dawei Cheng | Jiayi Liu | Bin Wei
Source: Nanomaterials (article, 2024-05-16)
Field: Materials Science — Materials Chemistry

Growth of Quasi-Two-Dimensional CrTe Nanoflakes and CrTe/Transition Metal Dichalcogenide Heterostructures Two-dimensional (2D) van der Waals layered materials have been explored in depth. They can be vertically stacked into a 2D heterostructure and represent a fundamental way to explore new physical properties and fabricate high-performance nanodevices. However, the controllable and scaled growth of non-layered quasi-2D materials and their heterostructures is still a great challenge. Here, we report a selective two-step growth method for high-quality single crystalline CrTe/WSe<sub>2</sub> and CrTe/MoS<sub>2</sub> heterostructures by adopting a universal CVD strategy with the assistance of molten salt and mass control. Quasi-2D metallic CrTe was grown on pre-deposited 2D transition metal dichalcogenides (TMDC) under relatively low temperatures. A 2D CrTe/TMDC heterostructure was established to explore the interface's structure using scanning transmission electron microscopy (STEM), and also demonstrate ferromagnetism in a metal-semiconductor CrTe/TMDC heterostructure. Heterojunction ; Materials science ; van der Waals force ; Transition metal ; Semiconductor ; Ferromagnetism ; Nanotechnology ; Transmission electron microscopy ; Optoelectronics ; Condensed matter physics ; Chemistry ; Physics ; Catalysis 2D Materials and Applications ; MXene and MAX Phase Materials ; Perovskite Materials and Applications