jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Emanuel José Alexandrino dos Santos | K. A. L. Lima | L. A. Ribeiro Junior
Source: arXiv (Cornell University) (preprint, 2023-11-17)
Field: Materials Science — Materials Chemistry

TODD-Graphene: A Novel Porous 2D Carbon Allotrope for High-Performance Lithium-Ion Batteries The class of 2D carbon allotropes has garnered significant attention due to its exceptional optoelectronic and mechanical properties, crucial for diverse device applications, such as energy storage. This study employs density functional theory calculations, ab initio molecular dynamics (AIMD), and classical reactive (ReaxFF) molecular dynamics (MD) simulations to introduce TODD-Graphene, a novel 2D planar carbon allotrope with a porous structure composed of 3-8-10-12 carbon rings. TODD-G exhibits intrinsic metallic properties with low formation energy and demonstrates exceptional dynamic, thermal, and mechanical stability. Calculations reveal a high theoretical capacity for adsorbing Li atoms by showing a low average diffusion barrier of 0.83 eV and a metallic framework boasting excellent conductivity, emerging as a promising anode material for lithium-ion batteries. We also calculated the charge carrier mobility for electrons and holes in TOOD-G, and the values surpassed the graphene ones. Classical reactive MD simulation results suggested its structural integrity with no bond reconstructions at 1800 K. Graphene ; ReaxFF ; Materials science ; Anode ; Density functional theory ; Molecular dynamics ; Carbon fibers ; Lithium (medication) ; Chemical physics ; Nanotechnology ; Ion ; Electron mobility ; Computational chemistry ; Physical chemistry ; Chemistry ; Composite number ; Composite material ; Optoelectronics Graphene research and applications ; Advancements in Battery Materials ; MXene and MAX Phase Materials
Authors: K. K. Abgaryan | Yevgeniy Gavrilov
Source:  (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

AUTOMATION SYSTEMS FOR SCIENTIFIC CALCULATIONS FOR MULTISCALE MODELING OF COMPOSITE MATERIALS The paper deals with the issues of building automation systems for scientific services for multi-scale modeling of nanocomposite materials. The presented methods, typical architecture and software tools make it possible to integrate the author's software module or application software package into a platform for multi-scale modeling of nanocomposite materials with little effort. The constructed software solutions can be used to speed up and reduce the cost of searching for new nanocomposite materials with desired properties. Automation ; Software ; Computer science ; Nanocomposite ; Electronic design automation ; Systems engineering ; Scale (ratio) ; Software architecture ; Software engineering ; Engineering ; Mechanical engineering ; Embedded system ; Nanotechnology ; Materials science Carbon Nanotubes in Composites ; Nanotechnology research and applications ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry
Authors: Joshua A. Vita | Eric G. Fuemmeler | Amit Gupta | Gregory Wolfe | Alexander Quanming Tao | Ryan S. Elliott | Stefano Martiniani | Ellad B. Tadmor
Source: arXiv (Cornell University) (preprint, 2023-06-19)
Field: Materials Science — Materials Chemistry

ColabFit Exchange: open-access datasets for data-driven interatomic potentials Data-driven (DD) interatomic potentials (IPs) trained on large collections of first principles calculations are rapidly becoming essential tools in the fields of computational materials science and chemistry for performing atomic-scale simulations. Despite this, apart from a few notable exceptions, there is a distinct lack of well-organized, public datasets in common formats available for use with IP development. This deficiency precludes the research community from implementing widespread benchmarking, which is essential for gaining insight into model performance and transferability, and also limits the development of more general, or even universal, IPs. To address this issue, we introduce the ColabFit Exchange, the first database providing open access to a large collection of systematically organized datasets from multiple domains that is especially designed for IP development. The ColabFit Exchange is publicly available at \url{https://colabfit.org/}, providing a web-based interface for exploring, downloading, and contributing datasets. Composed of data collected from the literature or provided by community researchers, the ColabFit Exchange currently (September 2023) consists of 139 datasets spanning nearly 70,000 unique chemistries, and is intended to continuously grow. In addition to outlining the software framework used for constructing and accessing the ColabFit Exchange, we also provide analyses of the data, quantifying the diversity of the database and proposing metrics for assessing the relative diversity of multiple datasets. Finally, we demonstrate an end-to-end IP development pipeline, utilizing datasets from the ColabFit Exchange, fitting tools from the KLIFF software package, and validation tests provided by the OpenKIM framework. Benchmarking ; Computer science ; Upload ; Data exchange ; Interface (matter) ; Pipeline (software) ; Data science ; Software ; Transferability ; Data mining ; Database ; World Wide Web ; Machine learning Machine Learning in Materials Science ; CO2 Reduction Techniques and Catalysts ; Computational Drug Discovery Methods
Authors: K. M. Tsysar | Dmitriy Bazhanov | K. K. Abgaryan | N. N. Kiselyova
Source:  (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

QUANTUM-MECHANICAL SIMULATION OF THE OPTICAL PROPERTIES OF Eu2MgSi2O7 The work performed quantum mechanical modeling of the optical properties of europium pyrosilicate Eu2MgSi2O7. The refractive and absorption spectra of Eu2MgSi2O7 were calculated, and the density of states of the system was constructed. Calculations have shown the relationship between the optical characteristics of europium pyrosilicate and its electronic structure. Europium ; Quantum ; Work (physics) ; Absorption (acoustics) ; Materials science ; Absorption spectroscopy ; Refractive index ; Optics ; Optoelectronics ; Physics ; Quantum mechanics ; Luminescence ; Composite material Luminescence Properties of Advanced Materials ; Solid-state spectroscopy and crystallography ; Optical and Acousto-Optic Technologies
Authors: Yasothaa Ramaiyah | Mohd Bakri Bakar | Muntaz Abu Bakar
Source: Sains Malaysiana (article, 2023-11-30)
Field: Materials Science — Materials Chemistry

Elucidating the Binding Affinity of Meso Porphyrin Derivatives with Bcl-2 through Synthesis and Molecular Docking Analysis Reversing multi-drug resistance in a clinical setting remains a formidable issue to date. Porphyrin has high efficiency to conjugate with chemotherapy drugs and effectively deliver within the nucleus of cancer cells which helps in lowering side effect to normal cells. As compared to naturally occurring beta-substituted porphyrins, synthetic meso-substituted porphyrins have numerous benefits. An extensive variety of substituents have been developed with porphyrins. There are eight new porphyrin derivatives synthesised in this research compounds 14-21 which differ from one size to another using Sonogashira and Suzuki coupling techniques. Sonogashira coupling method undergoes a reaction between alkyne terminal sp hybridized carbon and vinyl halide’s sp2 carbon in the presence of a Palladium catalyst. Furthermore, Suzuki coupling method has been an effective method in conjugation of aryl halides and borylated porphyrins. The synthesized new compounds were characterized by ultra-violet spectroscopy (UV-Vis), high resolution mass spectrometer (HRMS) and nuclear magnetic resonance (NMR) to confirm successful formation of all new compounds. The docking analysis was performed for compound 14-21. Compounds 16 and 18 showed the greater binding mode at the Bcl-2 protein pocket regards free or metal substituted porphyrin with longer linker chain and less bulky compared to compounds 17 and 19. This study could discover the structure of porphyrin that affects accumulation in cancer cells that potentially transmissible to target tumour. Porphyrin ; Sonogashira coupling ; Chemistry ; Alkyne ; Linker ; Combinatorial chemistry ; Aryl ; Conjugate ; Coupling reaction ; Conjugated system ; Photochemistry ; Palladium ; Stereochemistry ; Catalysis ; Organic chemistry Porphyrin and Phthalocyanine Chemistry ; Molecular Sensors and Ion Detection ; Electrochemical sensors and biosensors
Authors: Emanuel Alexandrino José Santos | K. A. L. Lima | Luiz Antônio Ribeiro
Source: Research Square (preprint, 2023-12-18)
Field: Materials Science — Materials Chemistry

TODD-Graphene: A Novel Porous 2D Carbon Allotrope Designed for Superior Lithium-Ion Battery Efficiency Abstract The category of 2D carbon allotropes has gained considerable interest due to its outstanding optoelectronic and mechanical characteristics, crucial for various device applications, including energy storage. This study uses density functional theory calculations, ab initio molecular dynamics (AIMD), and classical reactive molecular dynamics (MD) simulations (ReaxFF) to introduce TODD-Graphene, an innovative 2D planar carbon allotrope with a distinctive porous arrangement comprising 3-8-10-12 carbon rings. TODD-G exhibits intrinsic metallic properties with a low formation energy and exhibits stability in thermal and mechanical behavior. Calculations indicate a substantial theoretical capacity for adsorbing Li atoms, revealing a low average diffusion barrier of 0.83 eV. The metallic framework boasts excellent conductivity, positioning TODD-G as an active layer for superior lithium-ion battery efficiency. Charge carrier mobility calculations for electrons and holes in TODD-G surpass those of graphene. Results from classical reactive MD simulation affirm its structural integrity, maintaining stability without any bond reconstructions at 1800 K. Graphene ; Materials science ; ReaxFF ; Molecular dynamics ; Density functional theory ; Chemical physics ; Carbon fibers ; Lithium (medication) ; Lithium-ion battery ; Structural stability ; Battery (electricity) ; Nanotechnology ; Ion ; Computational chemistry ; Chemistry ; Thermodynamics ; Composite material ; Composite number Graphene research and applications ; Advancements in Battery Materials ; MXene and MAX Phase Materials
Authors: Anastasiya Prokhorenko | Anton Gnidenko | Andrey N. Chibisov | Maria Chibisova
Source:  (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

ORDERED BEHAVIOR OF PHOSPHORUS ATOMS ON THE SURFACE OF SILICENE: DFT CALCULATIONS In this study, we employed quantum mechanical calculations to investigate the behavior of phosphorus atoms on the surface of a 2D silicon, known as silicene. We conducted a detailed analysis of the changes in binding energy for the adsorption or substitution of one or two phosphorus atoms on the silicene surface. Additionally, we determined the activation energies for diffusion in the cases of single and diatomic adsorption. Silicene ; Adsorption ; Silicon ; Materials science ; Phosphorus ; Diffusion ; Chemical physics ; Computational chemistry ; Chemistry ; Physical chemistry ; Thermodynamics ; Optoelectronics ; Physics ; Metallurgy Graphene research and applications ; Quantum and electron transport phenomena ; Topological Materials and Phenomena
Authors: V. I. Khvesyuk | Shaojun Liu | Fuxing Yin
Source:  (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

CALCULATION OF HEAT CAPACITY OF TWO-DIMENSIONAL GRAPHENE CONSIDERING THE FULL DISPERSION RELATION In this work, an effective method for calculating the heat capacity of two-dimensional graphene is proposed. It is based on the full dispersion relations of phonons prepared using the force constant model. The results showed good agreement with the experimental data. Graphene ; Dispersion relation ; Heat capacity ; Dispersion (optics) ; Work (physics) ; Phonon ; Materials science ; Condensed matter physics ; Relation (database) ; Constant (computer programming) ; Mechanics ; Physics ; Thermodynamics ; Computer science ; Optics ; Nanotechnology ; Data mining Thermal properties of materials ; Graphene research and applications ; Carbon Nanotubes in Composites
Authors: Sergey Denisov | V. A. Kondrashev
Source:  (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

CAPABILITIES OF THE SHARED RESEARCH FACILITIES «HIGH PERFORMANCE COMPUTING AND BIG DATA» (CKP «INFORMATICS») FOR PROVIDING HIGH-PERFORMANCE COMPUTING RESOURCES FOR SOLVING MATERIALS SCIENCE PROBLEMS . The paper discusses approaches to providing high-performance computing resources of the CKP «Informatics» for working with mathematical modeling systems when solving current problems in materials science. An estimate of the average execution time of computational experiments in a highperformance computing environment using the Quantum Espresso simulation system is presented. Supercomputer ; Computer science ; Informatics ; Big data ; Distributed computing ; Computational science ; Data science ; Parallel computing ; Operating system ; Engineering Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Advancements in Semiconductor Devices and Circuit Design
Authors: A. A. Zatsarinny | Yuriy Ionenkov
Source:  (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

SOME ASPECTS OF THE CHOICE OF PERFORMANCE INDICATORS OF THE CENTER FOR COLLECTIVE USE “INFORMATICS” WHEN SOLVING PROBLEMS OF SYNTHESIS OF NEW MATERIALS The paper considers the issue of the choice of indicators of the effectiveness of the functioning of the center for collective use (CCU) «Informatics». The peculiarities of the choice of CCU efficiency indicators in solving problems of synthesis of new materials are noted. Informatics ; Computer science ; Center (category theory) ; Management science ; Data science ; Engineering ; Chemistry Machine Learning in Materials Science ; Nanotechnology research and applications ; Semiconductor materials and interfaces
Authors: Nataliya Vererzub | Anatoliy Prostomolotov
Source:  (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

SIMULATION OF MHD-INFLUENCE ON SILICON MELT FLOW IN CZOCHRALSKI PROCESS The applications of rotating magnetic field (RMF) in semiconductor crystals growth technology from a melt by Czochralski method are discussed, including the known data of physical modeling of an electrically conductive KOH solution flows in a cylindrical crucible under RMF are considered and verified. Mathematical model of hydrodynamic processes is considered in relation to silicon single crystal growth in 100 mm diameter on Redmet-30 furnace equipped by RMF-magnet. The test results of calculated azimuth velocity profile with the measured data in KOH solution are presented. The results of parametric studies of melt flows stability in depending on the frequency and magnitude of RMF induction are summarized in the stability diagram Crucible (geodemography) ; Silicon ; Materials science ; Rotating magnetic field ; Mechanics ; Flow (mathematics) ; Phase diagram ; Parametric statistics ; Azimuth ; Magnetic field ; Crystal growth ; Thermodynamics ; Phase (matter) ; Metallurgy ; Optics ; Physics ; Chemistry Solidification and crystal growth phenomena ; Silicon and Solar Cell Technologies ; Metallurgical Processes and Thermodynamics
Authors: Azat Fattakhov | Д. И. Бажанов
Source:  (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

INVESTIGATION OF THE FORMATION OF NICKEL NANOPARTICLES NEAR THE BOUNDARIES OF DEFECTS IN THE STRUCTURE OF LSNT PEROVSKITE In this paper, we investigate the segregation of nickel impurities near the boundaries of defects in the structure of perovskite La0.2Sr0.7Ni0.1Ti0.9O2.9 (LSNT). Lattice defects such as TiO-terminated surface (001), TiO-terminated antiphase boundary and dislocation core are considered. Packages of classical and first-principle molecular dynamics are used to calculate the energies of structures. As a result, it was found that nickel impurities tend to segregate at the boundaries of structural defects. The results obtained are in agreement with experimental observations Nickel ; Impurity ; Materials science ; Dislocation ; Perovskite (structure) ; Lattice (music) ; Nanoparticle ; Molecular dynamics ; Grain boundary ; Crystallography ; Chemical physics ; Condensed matter physics ; Nanotechnology ; Metallurgy ; Composite material ; Microstructure ; Chemistry ; Computational chemistry Thermal properties of materials ; Ferroelectric and Piezoelectric Materials ; Electronic and Structural Properties of Oxides
Authors: Zhongfan Liu | Kun Wang | Xiucai Sun | Shuting Cheng | Yi Cheng | Kewen Huang | Ruojuan Liu | Hao Yuan | Wenjuan Li | Fushun Liang | Yuyao Yang | Fan Yang | Zheng kangyi | Liang zhiwei | Ce Tu | Liu mengxiong | Mingyang Ma | Ge yunsong | Jian muqiang | Wan‐Jian Yin | Yue Qi
Source: Research Square (preprint, 2023-08-01)
Field: Materials Science — Materials Chemistry

Multispecies-Coadsorption-Induced Rapid Preparation of Graphene Glass Fiber Fabric and Applications in Flexible Pressure Sensor Based on the Hierarchical Conductive Configuration Graphene ; Materials science ; Nanotechnology ; Adsorption ; Dielectric ; Fiber ; Electronegativity ; Chemical engineering ; Composite material ; Optoelectronics ; Chemistry ; Organic chemistry Graphene research and applications ; Advanced Sensor and Energy Harvesting Materials ; Graphene and Nanomaterials Applications
Authors: Vladislav Saveliev | Sofya Khazanova
Source:  (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

TRANSPORT CHARACTERISTICS OF MOIRE GRAPHENE WITH RELAXATION EFFECTS Due to the two graphene layers displacement at a certain angle relative to each other the different types regions of crystallographic (AA- and AB-packages) appears in the structure. At the same time, this structure has a geometric pattern looks like a “moiré” and their energy spectrum has alternation of the energy gap and gapless regions. The spatial period of the energy changing parameters is about ten nanometers order, therefore, the regions can be considered as a superlattice. In addition, at the areas boundaries, the relaxation occurs, which affects the region size and the energy structure in them. In this work, we numerically study the layers disorientation angle influence, the energy gap parameter, and the relaxation effects on the transport haracteristics. Moiré pattern ; Gapless playback ; Superlattice ; Graphene ; Condensed matter physics ; Materials science ; Relaxation (psychology) ; Displacement (psychology) ; Band gap ; Work (physics) ; Energy (signal processing) ; Superstructure ; Physics ; Optics ; Nanotechnology Graphene research and applications ; Thermal properties of materials ; Carbon Nanotubes in Composites
Authors: Olga Klimanova | Timofei Miryashkin | Alexander V. Shapeev
Source: arXiv (Cornell University) (preprint, 2023-06-23)
Field: Materials Science — Materials Chemistry

Accurate melting point prediction through autonomous physics-informed learning We present an algorithm for computing melting points by autonomously learning from coexistence simulations in the NPT ensemble. Given the interatomic interaction model, the method makes decisions regarding the number of atoms and temperature at which to conduct simulations, and based on the collected data predicts the melting point along with the uncertainty, which can be systematically improved with more data. We demonstrate how incorporating physical models of the solid-liquid coexistence evolution enhances the algorithm's accuracy and enables optimal decision-making to effectively reduce predictive uncertainty. To validate our approach, we compare the results of 20 melting point calculations from the literature to the results of our calculations, all conducted with same interatomic potentials. Remarkably, we observe significant deviations in about one-third of the cases, underscoring the need for accurate and reliable algorithms for materials property calculations. Point (geometry) ; Melting point ; Interatomic potential ; Computer science ; Statistical physics ; Ensemble learning ; Property (philosophy) ; Algorithm ; Artificial intelligence ; Molecular dynamics ; Physics ; Mathematics ; Quantum mechanics Machine Learning in Materials Science ; Ferroelectric and Negative Capacitance Devices ; Theoretical and Computational Physics
Authors: Su-Lin Wang | Yuan Chen | Zengqiang Tan | Keith Promislow
Source: arXiv (Cornell University) (preprint, 2023-07-02)
Field: Materials Science — Materials Chemistry

Parameterized Density Functional Models for Block Copolymer Melts The derivation of density functional energies from the random phase approximation of self-consistent mean field theory is generalized and applied to a binary blend of diblock copolymers and homopolymers. A nonlocal transformation is incorporated into the density functional model prior to the strong segregation extrapolation step employed by Uneyama and Doi. The transformation affords a systematic parameterization of the free energy that preserves key structural features such as scattering structure factor. A simple choice of transformation is shown to incorporate the Tuebner and Strey microemulsion structure factor and provide a reduction to the microemulsion free energy. Without adjustable parameters, the associated phase diagrams are compared to experimental and self consistent mean field based results. A gradient descent of the free energy recovers dependence of end-state morphology on initial configurations, and identifies coexisting microstructures and transitions to two-phase behavior. Small angle x-ray data is simulated and used in classification of microphase morphology. Extrapolation ; Microemulsion ; Statistical physics ; Transformation (genetics) ; Energy functional ; Parameterized complexity ; Materials science ; Mean field theory ; Phase (matter) ; Phase diagram ; Copolymer ; Structure factor ; Density functional theory ; Binary number ; Field (mathematics) ; Thermodynamics ; Physics ; Mathematics ; Polymer ; Mathematical analysis ; Condensed matter physics ; Algorithm ; Chemistry ; Quantum mechanics Block Copolymer Self-Assembly ; Machine Learning in Materials Science ; Theoretical and Computational Physics
Authors: K. K. Abgaryan | I. S. Kolbin
Source:  (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

CALCULATION OF THERMAL RESISTANCE AT THE BOUNDARY This paper presents the result of calculating the thermal resistance (Kapitza resistance) for the Si/SiO2(α-quartz) interface using acoustic and diffuse misfit models. The results obtained were verified using data from published articles, which made it possible to generally judge the adequacy of the models used. Interfacial thermal resistance ; Thermal resistance ; Thermal ; Resistance (ecology) ; Interface (matter) ; Quartz ; Boundary (topology) ; Materials science ; Boundary value problem ; Computer science ; Composite material ; Acoustics ; Physics ; Thermodynamics ; Mathematics ; Mathematical analysis Thermal properties of materials ; Thermography and Photoacoustic Techniques ; Advanced ceramic materials synthesis