jablonkagroup/rise_ai_scientists huggingface dataset:
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. Thermodynamics ; Phase (matter) ; Materials science ; Radiation ; Physics ; Chemistry ; Optics ; Quantum mechanics Nuclear materials and radiation effects ; Thermal and Kinetic Analysis ; Advanced ceramic materials synthesis
Authors: Andrey N. Chibisov | Daria M. Smotrova | Mary A. Chibisova | А.А. Федоров
Source: Modern Electronic Materials (article, 2024-10-09)
Field: Chemistry — Inorganic Chemistry

Atomic and electronic properties of 2D Chevrel phases: A case study of the superatomic two-dimensional semiconductor Re6Se8Cl2 The design of two-dimensional superatomic materials, which form their atomic structures through covalently bonded clusters with variable chemical compositions, will enable the development of new materials with promised electronic properties that are beneficial for modern nanoelectronics. This paper presents ab initio calculations of the atomic and electronic structures of both bulk and 2D Re 6 Se 8 Cl 2 . The calculations were carried out using density functional theory, incorporating noncollinear spin density and the pseudopotential method. The results include data on the atomic structure, band gap value, formation energy of the Re 6 Se 8 Cl 2 2D layer, and the redistribution of atomic charges within the structures. The differences in effective masses for electrons and holes in the two-dimensional and bulk Re 6 Se 8 Cl 2 materials are demonstrated, along with an explanation of how these differences impact their transport properties. The findings are expected to be of great significance for the design, synthesis, and implementation of new two-dimensional superatomic materials with controlled properties in modern nanoelectronics. Semiconductor ; Materials science ; Optoelectronics Inorganic Chemistry and Materials ; Crystal Structures and Properties ; 2D Materials and Applications
Authors: Jinyoung Park | Minseong Bae | Dohwan Ko | Hyunwoo J. Kim
Source: arXiv (Cornell University) (preprint, 2024-10-31)
Field: Materials Science — Materials Chemistry

LLaMo: Large Language Model-based Molecular Graph Assistant Large Language Models (LLMs) have demonstrated remarkable generalization and instruction-following capabilities with instruction tuning. The advancements in LLMs and instruction tuning have led to the development of Large Vision-Language Models (LVLMs). However, the competency of the LLMs and instruction tuning have been less explored in the molecular domain. Thus, we propose LLaMo: Large Language Model-based Molecular graph assistant, which is an end-to-end trained large molecular graph-language model. To bridge the discrepancy between the language and graph modalities, we present the multi-level graph projector that transforms graph representations into graph tokens by abstracting the output representations of each GNN layer and motif representations with the cross-attention mechanism. We also introduce machine-generated molecular graph instruction data to instruction-tune the large molecular graph-language model for general-purpose molecule and language understanding. Our extensive experiments demonstrate that LLaMo shows the best performance on diverse tasks, such as molecular description generation, property prediction, and IUPAC name prediction. The code of LLaMo is available at https://github.com/mlvlab/LLaMo. Computer science ; Graph ; Natural language processing ; Theoretical computer science Machine Learning in Materials Science ; Advanced Graph Neural Networks ; Topic Modeling
Authors: Kham Lek Chaton | Markus Meuwly
Source: arXiv (Cornell University) (preprint, 2024-11-13)
Field: Materials Science — Materials Chemistry

Machine Learning-Based Enhancements of Empirical Energy Functions: Structure, Dynamics and Spectroscopy of Modified Benzenes The effect of replacing individual contributions to an empirical energy function are assessed for halogenated benzenes (X-Bz, X = H, F, Cl, Br) and chlorinated phenols (Cl-PhOH). Introducing electrostatic models based on distributed charges (MDCM) instead of usual atom-centered point charges yields overestimated hydration free energies unless the van der Waals parameters are reparametrized. Scaling van der Waals ranges by 10 \% to 20 \% for three Cl-PhOH and most X-Bz yield results within experimental error bars, which is encouraging, whereas for benzene (H-Bz) point charge-based models are sufficient. Replacing the bonded terms by a neural network-trained energy function with either fluctuating charges or MDCM electrostatics also yields qualitatively correct hydration free energies which still require adaptation of the van der Waals parameters. The infrared spectroscopy of Cl-PhOH is rather well predicted by all models although the ML-based energy function performs somewhat better in the region of the framework modes. It is concluded that refinements of empirical energy functions for targeted applications is a meaningful way towards more quantitative simulations. Spectroscopy ; Dynamics (music) ; Energy (signal processing) ; Chemical physics ; Materials science ; Computer science ; Statistical physics ; Physics ; Quantum mechanics ; Acoustics Machine Learning in Materials Science ; Various Chemistry Research Topics ; Computational Drug Discovery Methods
Authors: Amal H. Alsehli | Marwah M. Alsowayigh | Fahad Alqahtani | Fahad Abdulaziz | Moncef Tounsi | Mazen Alshaaer | Ebtsam K. Alenezy | Abdulaziz M. Alanazi
Source: Catalysts (article, 2024-10-31)
Field: Materials Science — Materials Chemistry

Optimizing Hydrogen Production with a Zinc Ferrocyanide–Carbon Nanotube Catalyst In this study, a catalyst composed of zinc, ferrocyanide, and carbon nanotubes (CNTs) was synthesized and used to enhance the methanolysis of sodium borohydride (NaBH4). The structural characteristics of Zn3[Fe(CN)6]2-CNT catalysts were investigated utilizing X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) analyses and transmission electron microscopy (TEM). The catalytic activity was studied by measuring the volume of hydrogen produced versus time. The results demonstrated a hydrogen generation rate of 51,480 mL min−1 g−1 for methanolysis of 250 mg NaBH4 at 298 K using 10 mg of the catalyst. Varying the catalyst weight for the methanolysis reaction of NaBH4 showed a high generation rate when a weight of 10 mg was used. The impact of the catalyst on the methanolysis reaction resulted in a lower activation energy (Ea) compared to other works, which is 24.14 kJ mol−1. Moreover, other activation parameters, namely enthalpy (ΔH) and entropy (ΔS), were calculated to be 21.641 kJ mol−1 and −98.986 J mol−1, respectively. The catalyst reusability study showed the stability of the hydrogen generation rate over four cycles. Hydrogen production ; Ferrocyanide ; Carbon nanotube ; Production (economics) ; Zinc ; Catalysis ; Materials science ; Chemistry ; Nanotechnology ; Organic chemistry ; Metallurgy ; Economics Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Ammonia Synthesis and Nitrogen Reduction
Authors: S. G. Menshikova | N. M. Chtchelkatchev
Source: Himičeskaâ fizika i mezoskopiâ (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Local Structure and Solidification of Al-Ni-Co-REM Melts at High Pressure (up to 10 GPa) High pressure affects the solidification of glass-forming melts based on aluminum with transition and rare earth metals, allowing the synthesis of new metastable compounds that are stable for quite a long time under normal conditions. An attempt was made to connect high pressure with the glass-forming ability of melts. Using X-ray diffraction and electron microscopy methods, the effect of high pressure (up to 10 GPa) on the solidification of melts of complex multicomponent glass-forming alloys Al86Ni4Co4Gd6, Al86Ni2Co6Gd6, Al86Ni6Go4Gd2Er2, Al86Ni6Co4Gd2Tb2 with a temperature of 1800 K under conditions of rapid cooling was studied. The resulting samples are dense and homogeneous, with a fine-crystalline structure. Under high pressure conditions of 7-10 GPa, metastable crystalline phases were synthesized in alloys. Within the framework of the Ab-Initio Molecular Dynamics approach using density functional theory, the local structure of melts of selected alloys at low and high pressures was studied. The study of short-range order shows the presence of icosahedral clusters in melts, the formation of which is facilitated by rare earth metals. An increase in pressure from 0 to 10 GPa leads to an 8-fold increase in the concentration of icosahedra, resulting in the formation of a "percolation" cluster. It has been shown that the glass-forming ability of melts increases with increasing pressure, which affects the solidification processes. The arrangement of atoms in icosahedral clusters in melts promotes the formation of synthesized metastable crystalline phases in alloys. Icosahedral symmetry ; Metastability ; Materials science ; Cluster (spacecraft) ; Chemical physics ; Molecular dynamics ; Percolation (cognitive psychology) ; Glass transition ; Crystallography ; Thermodynamics ; Chemistry ; Composite material ; Computational chemistry Material Dynamics and Properties ; Material Science and Thermodynamics ; Glass properties and applications
Authors: Nataliia Tsapko | G. N. Shabanova | Logvinkov Logvinkov
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. Phase (matter) ; Thermodynamics ; Radiation ; Chemistry ; Materials science ; Physics ; Nuclear physics ; Organic chemistry Nuclear materials and radiation effects ; Thermal and Kinetic Analysis ; Advanced ceramic materials synthesis
Authors: Jose R. Montero Bastidas
Source: Revista de Química (article, 2024-03-18)
Field: Chemistry — Physical and Theoretical Chemistry

La revolución quimioinformática: enseñándole química a los robots En este artículo se describen los avances más recientes en la automatización de la química orgánica con un enfoque en la química medicinal. Diferentes plataformas han permitido la ejecución de cientos e incluso miles de reacciones en paralelo con el fin de acelerar el descubrimiento de un medicamento. Por otro lado, modelos de inteligencia artificial están siendo aplicados en química orgánica para diseñar experimentos con condiciones que aumenten la probabilidad de éxito. Estos avances en conjunto prometen revolucionar la síntesis orgánica y los campos de la industria que dependen de ella. Mica ; Robot ; Art ; Humanities ; Geology ; Computer science ; Artificial intelligence ; Paleontology History and advancements in chemistry ; Various Chemistry Research Topics
Authors: Valeriya Trusova | Pylyp Kuznietsov | Olga Zhytniakivska | Uliana Tarabara | Kateryna A. Vus | Galyna Gorbenko
Source: Ukrainian Journal of Physics (article, 2024-01-06)
Field: Chemistry — Organic Chemistry

Fullerene-Amyloid Complexes as Perspective Nanocomposites: Molecular Docking Studies The molecular interactions between the amyloid fibrils from Aβ-peptide, insulin and α-synuclein and fullerenes of different sizes, including C20, C36, C60, C70, and C84, have been studied using the molecular docking approach. The fullerenes are found to bind to the loop or turn region of Aβ- and α-synuclein fibrillar assemblies, but reside at the end of insulin amyloid fibers, reflecting the lower affinity of carbon nanostructures to the latter aggregated protein. For all systems studied here, the fullerene binding to amyloid fibrils is size-dependent, with larger fullerenes exhibiting a higher binding affinity and a lower total energy of complexation. The analysis of side chain contacts highlights the pivotal role of van der Waals forces, specifically, alkyl and π-alkyl interactions, in the stabilization of the fullerene-amyloid complexes. The results obtained are discussed in terms of novel nanocomposite materials based on carbon nanoparticles and fibrillar proteins, as well as of the fullerene role in anti-amyloid therapy. Fullerene ; Alkyl ; Amyloid fibril ; Molecular dynamics ; van der Waals force ; Docking (animal) ; Amyloid (mycology) ; Carbon nanotube ; Nanocomposite ; Peptide ; Materials science ; Fibril ; Chemistry ; Biophysics ; Nanotechnology ; Computational chemistry ; Molecule ; Organic chemistry ; Amyloid β ; Biochemistry ; Biology Fullerene Chemistry and Applications ; Synthesis and Properties of Aromatic Compounds ; Graphene and Nanomaterials Applications
Authors: Nikita Rybin | Alexander V. Shapeev
Source: arXiv (Cornell University) (preprint, 2024-02-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A moment tensor potential for lattice thermal conductivity calculations of alpha and beta phases of Ga2O3 Calculations of heat transport in crystalline materials have recently become mainstream, thanks to machine-learned interatomic potentials that allow for significant computational cost reductions while maintaining the accuracy of first-principles calculations. Moment tensor potentials (MTP) are among the most efficient and accurate models in this regard. In this study, we demonstrate the application of MTP to the calculation of the lattice thermal conductivity of alpha and beta Ga2O3. Although MTP is commonly employed for lattice thermal conductivity calculations, the advantages of applying the active learning methodology for potential generation is often overlooked. Here, we emphasize its importance and illustrate how it enables the generation of a robust and accurate interatomic potential while maintaining a moderate-sized training dataset. BETA (programming language) ; Condensed matter physics ; Alpha (finance) ; Lattice (music) ; Thermal conductivity ; Moment (physics) ; Tensor (intrinsic definition) ; Physics ; Materials science ; Thermodynamics ; Mathematics ; Quantum mechanics ; Pure mathematics ; Computer science Ga2O3 and related materials
Authors: Rashed Ahmadyani | Hamed Ahmadyani | Masoud Moradi | Sajad Moradi | Mohsen Shahlaei | Saleh Salehi Zahabi | Faranak Aghaz | Kave Moloudi | Negin Farhadian
Source: Bioimpacts (article, 2024-08-03)
Field: Materials Science — Materials Chemistry

One-pot hydrothermal synthesize and characterization of Au/Gd bimetallic nanostructure as potential contrast agents in CT and MR imaging The fabricated bimetal nanostructure exhibits dose-dependent positive contrast enhancement in both MR and CT imaging techniques, making it a promising candidate for use as a contrast agent in medical applications. Bimetal ; Materials science ; Nanostructure ; Bimetallic strip ; Nanoclusters ; Gadolinium ; Hydrothermal circulation ; Nanoparticle ; Nanotechnology ; Nuclear chemistry ; Metal ; Chemical engineering ; Chemistry ; Metallurgy Nanocluster Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes
Authors: Irina Astrakhantseva | Roman Astrakhantsev | Sergey D. Usoltsev | Anna O. Makshanova | O. A. Raitman | Yu. S. Marfin
Source: Liquid Crystals and their Application (article, 2024-06-28)
Field: Chemistry — Analytical Chemistry

K-Means Analysis of Spectral Properties of Bodipy Dye during Compression on Air – Water Interface: Construction of Dataset for Effective Clustering In the article we assess the possibility of application of k-means clustering method towards unsupervised analysis of electronic absorption spectra of BODIPY dye during compression on an air -water interface.Using investigated dye as an example case, we provide rationales for selection of the number of clusters for analysis and demonstrate how introduction of additional dimension (molecular area) with subsequent normalization provides meaningful results.From analysis in the proposed technique, we were able to extract previously unavailable data on efficiency of heteromolecular interactions between BODIPY dye and three co-surfactants of choice (Palmitic acid, Cetyl alcohol, Triton X-100).Ultimately, we suggest the developed technique for fast and in-depth analysis of spectral data for dyes on an air -water interface during compression, as well as for any similar dataset, involving large corpus of high-dimensional measurements, obtained along with time-series properties. Cluster analysis ; Interface (matter) ; BODIPY ; Compression (physics) ; Spectral analysis ; Spectral clustering ; Data mining ; Computer science ; Materials science ; Artificial intelligence ; Composite material ; Optics ; Physics ; Fluorescence ; Spectroscopy Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis
Authors: Santosh Kumar Sahu | P.S. Rama Sreekanth | Nitesh Dhar Badgayan | Tunji John Erinle
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Harnessing Supercapacitors for Sustainable Energy Storage: A Technical Overview and Critical Analysis The historic United Nations summit on 01st January 2016 adopted the 17 Sustainable Development Goals (SDGs) and set the 2030 Agenda for Sustainable Development. Energy is a key part of the sustainable development agenda however the current renewable energy system faces several limitations like intermittency, grid integration challenges, and energy storage efficiency. Supercapacitor possesses high energy storage efficiency, high power density, and resource efficiency which enables them to contribute to different SDGs like promoting clean energy generation when integrated with renewable energy solutions (SDG 7), in industrial processes like water treatment plants it can energy efficiency reduce operational cost (SDG 6), it can also improve electric vehicle performance by improving energy efficiency and thereby contributing to SDG 11. Considering the different applications of supercapacitors in achieving sustainability, the current review article focuses on the importance of supercapacitors and their types. It also reviews different materials for electrodes and electrolytes and a note on future scope besides applications. Supercapacitor ; Renewable energy ; Environmental economics ; Energy storage ; Efficient energy use ; Sustainability ; Sustainable development ; Scope (computer science) ; Business ; Computer science ; Engineering ; Power (physics) ; Electrical engineering ; Economics Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Conducting polymers and applications
Authors: Ateeb Naseer | Musaib Rafiq | Somnath Bhowmick | Agarwal, Amit | Yogesh Singh Chauhan
Source: arXiv (Cornell University) (preprint, 2024-10-25)
Field: Materials Science — Materials Chemistry

Harnessing Room-Temperature Ferroelectricity in Metal Oxide Monolayers for Advanced Logic Devices Two-dimensional ferroelectric materials are beneficial for power-efficient memory devices and transistor applications. Here, we predict out-of-plane ferroelectricity in a new family of buckled metal oxide (MO; M: Ge, Sn, Pb) monolayers with significant spontaneous polarization. Additionally, these monolayers have a narrow valence band, which is energetically separated from the rest of the low-lying valence bands. Such a unique band structure limits the long thermal tail of the hot carriers, mitigating subthreshold thermionic leakage and allowing field-effect transistors (FETs) to function beyond the bounds imposed on conventional FETs by thermodynamics. Our quantum transport simulations reveal that the FETs based on these MO monolayers exhibit a large ON/OFF ratio with an average subthreshold swing of less than 60 mV/decade at room temperature, even for short gate lengths. Our work motivates further exploration of the MO monolayers for developing advanced, high-performance memory and logic devices. Ferroelectricity ; Monolayer ; Oxide ; Materials science ; Metal ; Nanotechnology ; Optoelectronics ; Metallurgy ; Dielectric Ferroelectric and Piezoelectric Materials ; Ferroelectric and Negative Capacitance Devices ; Acoustic Wave Resonator Technologies