jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Guiyin Xu | Zheyi Meng | Yunteng Cao | Zixu Tao | Qing‐Jie Li | Myles Stapelberg | Bing Han | Rui Gao | Qipeng Yu | Meng Gu | Benedetto Marelli | Hailiang Wang | Meifang Zhu | Ju Li
Source: NPG Asia Materials (article, 2024-10-04)
Field: Materials Science — Materials Chemistry

Burst plasma preparation of metallic nanoparticles on carbon fabrics for antibacterial and electrocatalytic applications Abstract Metal nanoparticles have extraordinary properties, but their integration into mesostructures has been challenging. Producing uniformly dispersed nanoparticles attached to substrates in industrial quantities is difficult. Herein, a “plasmashock” method was developed to synthesize metal nanoparticles anchored on different types of carbonaceous substrates using liquid salt solution precursors. These self-supporting, nanoparticle-loaded carbon fabrics are mechanically robust and have been tested as antibacterial substrates and electrocatalysts for reducing carbon dioxide and nitrite. A piece of silver–carbon nanotube paper with a silver loading of ~0.13 mg cm −2 treated after a few-second plasmashock presents good antibacterial and electrocatalytic properties in wastewater, even after 20 bactericidal immersion cycles, due to the strong bonding of the nanoparticles to the substrate. The results prove the effectiveness of this plasmashock method in creating free-standing functional composite films or membranes. Materials science ; Nanotechnology ; Nanoparticle ; Metal ; Plasma ; Carbon fibers ; Chemical engineering ; Metallurgy ; Composite material ; Composite number Carbon Nanotubes in Composites ; Graphene research and applications ; Advancements in Battery Materials
Authors: Dongzhen Chen | Yang Li | Jianzhao Gao | Meng Zhang | Junhao Liang | Tao Fu | Xiaoming Wu | Xinhai He | Liangjun Xia | Weilin Xu
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Polymers and Plastics

A Biomimetic Fiber of Pvdf@Ag Enabling the Multimodal Sensing for Biomechanics and Biomolecules Integrated by Textile Carrier Textile ; Biomolecule ; Nanotechnology ; Materials science ; Fiber ; Engineering ; Computer science ; Composite material Textile materials and evaluations ; Advanced Sensor and Energy Harvesting Materials
Authors: Siyu Gao | Xingyu Liu | Yiqun Luo | Xiaopeng Wang | Kaiji Zhao | Vincent Chang | Bohdan Schatschneider | Noa Marom
Source: ChemRxiv (preprint, 2024-12-10)
Field: Materials Science — Materials Chemistry

PAH101: A GW +BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals The excited-state properties of molecular crystals are important for applications in organic electronic devices. The GW approximation and Bethe-Salpeter equation (GW +BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset of GW +BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ∼500 atoms in the unit cell. The data records include the GW quasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. In addition, the dataset includes the density functional theory (DFT) single-molecule and crystal features used in Liu et al. [npj Computational Materials, 8, 70 (2022)]. We envision the dataset being used to (i) identify correlations between DFT and GW +BSE quantities, (ii) discover materials with desired electronic/ optical properties in the dataset itself, and (iii) train machine-learned models to help in materials discovery efforts. We provide examples to illustrate these three use cases. Excited state ; Density functional theory ; Exciton ; Band gap ; GW approximation ; Quasiparticle ; Crystal (programming language) ; Periodic boundary conditions ; Singlet fission ; Singlet state ; Materials science ; Phosphorescence ; Molecular physics ; Triplet state ; Computational chemistry ; Chemistry ; Physics ; Condensed matter physics ; Atomic physics ; Boundary value problem ; Optoelectronics ; Quantum mechanics ; Fluorescence ; Computer science Machine Learning in Materials Science ; Organic Electronics and Photovoltaics ; Conducting polymers and applications
Source: NanoWorld Journal (article, 2024-11-15)
Field: Materials Science — Materials Chemistry

5th International Conference on Materials Science &amp; Nanotechnology (Greece-2024) Jonathan Knowles Regeneration of bone is a critical process in dentistry and orthopaedics, to restore function. It is my view that it is always important to consider the health economics (or cost benefit analysis) when developing a new implant material. Nanotechnology ; Applications of nanotechnology ; Materials science ; Engineering Machine Learning in Materials Science
Source: Angewandte Chemie International Edition (article, 2024-04-01)
Field: Chemistry — Organic Chemistry

Graphical Abstract: Angew. Chem. Int. Ed. 15/2024 <em>Angewandte Chemie International Edition</em> is one of the prime chemistry journals in the world, publishing research articles, highlights, communications and reviews across all areas of chemistry. INT ; Computer science ; Materials science ; Programming language Organic Chemistry Cycloaddition Reactions ; Magnetism in coordination complexes ; Cyclopropane Reaction Mechanisms
Source: Journal of Materials Chemistry A (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Contributors to the <i>Journal of Materials Chemistry A</i> Emerging Investigators 2024 collection The Journal of Materials Chemistry A Emerging Investigators collection gathers some of the best research being conducted by materials scientists in the early stages of their independent career. Congratulations to all of the researchers featured. Library science ; Chemistry ; Engineering ethics ; Engineering ; Computer science Inorganic Chemistry and Materials
Source: International Journal of Veterinary Science (article, 2024-01-01)
Field: Materials Science — Biomaterials

Nano-Particles: The New Frontiers in Drug Delivery Systems In this modern technological era, it is becoming a hot topic of interest, and it is exciting to see new applications of nanoscience and technology in medical practice.NPs hold a tremendous ability as an effective drug delivery system because of their unaccountable properties.In this chapter, we have tried to overcome recent developments in nanotechnology and their use in medicine.It also presents the concepts and philosophy of precise medicine distribution.It goes on to explain and explore recent studies on nanoparticles and their materials in practice and how different therapeutic amalgams can be encapsulated to develop effective drug delivery systems.).It is important to understand how nanomaterials intermingle with the target cell-surface receptors and biological environment, release drugs, maintain therapeutic agent stability, administer multiple medicines, and comprehend the molecular mechanisms of cell signaling involved in the pathobiology of the disease under consideration. Drug delivery ; Drug ; Medicine ; Pharmacology ; Nanotechnology ; Materials science Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Advanced Drug Delivery Systems
Authors: Lucas R. Timmerman
Source: arXiv (Cornell University) (preprint, 2024-04-11)
Field: Materials Science — Materials Chemistry

MLFF_GMP Contains all code and data for replicating the results found in the paper "Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations." The included readme provides a high level overview of the structure. All data files are in the standard SPARC io format and were generated using the codes linked in the readme. This repository serves as a standalone source for all data and analysis code. Bottleneck ; On the fly ; Molecular dynamics ; Scheme (mathematics) ; Multipole expansion ; Computer science ; Density functional theory ; Fast multipole method ; Statistical physics ; Field (mathematics) ; Biological system ; Algorithm ; Physics ; Computational chemistry ; Chemistry ; Mathematics ; Quantum mechanics ; Biology Machine Learning in Materials Science ; Protein Structure and Dynamics ; Spectroscopy and Quantum Chemical Studies
Authors: Peichen Zhong | Sunny Gupta | Bowen Deng | KyuJung Jun | Gerbrand Ceder
Source: arXiv (Cornell University) (preprint, 2024-03-13)
Field: Chemistry — Inorganic Chemistry

Effect of cation-disorder on lithium transport in halide superionic conductors Li$_2$ZrCl$_6$ (LZC) is a promising solid-state electrolyte due to its affordability, moisture stability, and high ionic conductivity. We computationally investigate the role of cation disorder in LZC and its effect on Li-ion transport by integrating thermodynamic and kinetic modeling. The results demonstrate that fast Li-ion conductivity requires Li/vacancy disorder, which is dependent on the degree of Zr disorder. The high temperature required to form equilibrium Zr-disorder precludes any equilibrium synthesis processes for achieving fast Li-ion conductivity, rationalizing why only non-equilibrium synthesis methods, such as ball milling, lead to good conductivity. Our simulations show that Zr disorder lowers the Li/vacancy order-disorder transition temperature, which is necessary for creating high Li diffusivity at room temperature. These insights raise a challenge for the large-scale production of these materials and the potential for the long-term stability of their properties. Halide ; Lithium (medication) ; Electrical conductor ; Fast ion conductor ; Materials science ; Inorganic chemistry ; Chemical physics ; Chemistry ; Physical chemistry ; Composite material ; Psychology ; Psychiatry ; Electrode ; Electrolyte Inorganic Chemistry and Materials ; Solid-state spectroscopy and crystallography ; Advanced Battery Materials and Technologies
Source: Angewandte Chemie International Edition (article, 2024-03-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Graphical Abstract: Angew. Chem. Int. Ed. 14/2024 <em>Angewandte Chemie International Edition</em> is one of the prime chemistry journals in the world, publishing research articles, highlights, communications and reviews across all areas of chemistry. INT ; Computer science ; Materials science ; Programming language Magnetism in coordination complexes ; Organic Chemistry Cycloaddition Reactions ; Cyclopropane Reaction Mechanisms
Authors: Leonid Kahle | Benoît Minisini | Tai Bui | Jeremy T. First | Corneliu Buda | Thomas Goldman | E. Wimmer
Source: arXiv (Cornell University) (preprint, 2024-08-06)
Field: Materials Science — Materials Chemistry

A dual-cutoff machine-learned potential for condensed organic systems obtained via uncertainty-guided active learning Machine-learned potentials (MLPs) trained on ab initio data combine the computational efficiency of classical interatomic potentials with the accuracy and generality of the first-principles method used in the creation of the respective training set. In this work, we implement and train a MLP to obtain an accurate description of the potential energy surface and property predictions for organic compounds, as both single molecules and in the condensed phase. We devise a dual descriptor, based on the atomic cluster expansion (ACE), that couples an information-rich short-range description with a coarser long-range description that captures weak intermolecular interactions. We employ uncertainty-guided active learning for the training set generation, creating a dataset that is comparatively small for the breadth of application and consists of alcohols, alkanes, and an adipate. Utilizing that MLP, we calculate densities of those systems of varying chain lengths as a function of temperature, obtaining a discrepancy of less than 4% compared with experiment. Vibrational frequencies calculated with the MLP have a root mean square error of less than 1 THz compared to DFT. The heat capacities of condensed systems are within 11% of experimental findings, which is strong evidence that the dual descriptor provides an accurate framework for the prediction of both short-range intramolecular and long-range intermolecular interactions. Cutoff ; Dual (grammatical number) ; Artificial intelligence ; Computer science ; Physics ; Materials science ; Machine learning ; Biological system ; Quantum mechanics ; Biology ; Philosophy Machine Learning in Materials Science
Authors: Lalith Krishna Samanth Bonagiri | Amir Farokh Payam | N. R. Aluru | Yingjie Zhang
Source: arXiv (Cornell University) (preprint, 2024-09-16)
Field: Chemistry — Electrochemistry

Integrating Experiment with Theory to Determine the Structure of Electrode-Electrolyte Interfaces Electrode-electrolyte interfaces are crucial for electrochemical energy conversion and storage. At these interfaces, the liquid electrolytes form electrical double layers (EDLs). However, despite more than a century of active research, the fundamental structure of EDLs remains elusive to date. Experimental characterization and theoretical calculations have both provided insights, yet each method by itself only offers incomplete or inexact information of the multifaceted EDL structure. Here we provide a survey of the mainstream approaches for EDL quantification, with a particular focus on the emerging 3D atomic force microscopy (3D-AFM) imaging which provides real-space atomic-scale EDL structures. To overcome the existing limits of EDL characterization methods, we propose a new approach to integrate 3D-AFM with classical molecular dynamics (MD) simulation, to enable realistic, precise, and high-throughput determination and prediction of EDL structures. As examples of real-world application, we will discuss the feasibility of using this joint experiment-theory method to unravel the EDL structure at various carbon-based electrodes for supercapacitors, batteries, and electrocatalysis. Looking forward, we believe 3D-AFM, future versions of scanning probe microscopy, and their integration with theory offer promising platforms to profile liquid structures in many electrochemical systems. Electrolyte ; Electrode ; Computer science ; Chemistry ; Physical chemistry Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Fuel Cells and Related Materials
Authors: Е. А. Киршнева | Lyudmila V. Begunovich | D.R. Engelgardt | С. В. Сайкова | Hans Ågren | Artem V. Kuklin
Source: Computational Materials Science (article, 2024-08-28)
Field: Materials Science — Materials Chemistry

Electronic structure and theoretical exfoliation of non-van der Waals carbonates into low-dimensional materials: A case of Y2(CO3)3 The unique properties of two-dimensional (2D) materials make them highly versatile for a wide range of applications. Recently, low-dimensional structures obtained from bulk non-van der Waals materials have received particular interest. Yttrium carbonate is an example of such materials which hold the potential for creating 2D structures, however, its fundamental properties have been investigated only rarely. In this work, we demonstrate the possibility of obtaining 2D yttrium carbonate with the tengerite-(Y) structure. The electronic and optical properties of both bulk and two-dimensional Y 2 (CO 3 ) 3 ·2H 2 O are investigated using the PBE and HSE06 functionals. While the bulk material is predicted with a bandgap of 7.06 eV at the HSE06 level, the 2D Y 2 (CO 3 ) 3 ·2H 2 O material possesses a bandgap of, untypically, 0.4 eV narrower than the bulk material due to surface effects and different stoichiometry. The optical properties reveal that both the bulk and 2D forms are transparent in the visible and near-UV regions positioning them as promising candidates for various optical applications including doping-induced luminescent devices. van der Waals force ; Exfoliation joint ; Electronic structure ; Chemical physics ; Chemistry ; Materials science ; Crystallography ; Computational chemistry ; Nanotechnology ; Graphene ; Molecule ; Organic chemistry 2D Materials and Applications ; Graphene research and applications ; Boron and Carbon Nanomaterials Research
Authors: Joaquín Hernández‐Fernández | Elias Bello-León | Edgar Márquez
Source: International Journal of Molecular Sciences (article, 2024-10-01)
Field: Chemistry — Organic Chemistry

Computational Study on the Inhibition Mechanisms of the Ziegler-Natta Catalyst in the Propylene Polymerization Process: Part 1 Effects of Acetylene and Methylacetylene Acetylene and methylacetylene are impurities commonly found in the raw materials used for the production of polymers such as polypropylene and polyethylene. Experimental evidence indicates that both acetylene and methylacetylene can decrease the productivity of the Ziegler-Natta catalyst and alter the properties of the resulting polymer. However, there is still a lack of understanding regarding the mechanisms through which these substances affect this process. Therefore, elucidating these mechanisms is crucial to develop effective solutions to this problem. In this study, the inhibition mechanisms of the Ziegler-Natta catalyst by acetylene and methylacetylene are presented and compared with the incorporation of the first propylene monomer (chain initiation) to elucidate experimental effects. The Density Functional Theory (DFT) method was used, along with the B3LYP-D3 functional and the 6-311++G(d,p) basis set. The recorded adsorption energies were -11.10, -13.99, and -0.31 kcal mol<sup>-1</sup>, while the activation energies were 1.53, 2.83, and 28.36 kcal mol<sup>-1</sup> for acetylene, methylacetylene, and propylene, respectively. The determined rate constants were 4.68 × 10<sup>11</sup>, 5.29 × 10<sup>11</sup>, and 2.3 × 10<sup>-8</sup> M<sup>-1</sup> s<sup>-1</sup> for acetylene, methylacetylene, and propylene, respectively. Based on these values, it is concluded that inhibition reactions are more feasible than propylene insertion only if an ethylene molecule has not been previously adsorbed, as such an event reinforces propylene adsorption. Acetylene ; Natta ; Catalysis ; Ethylene ; Monomer ; Adsorption ; Polymerization ; Polymer ; Polymer chemistry ; Materials science ; Ziegler–Natta catalyst ; Polypropylene ; Photochemistry ; Chemistry ; Organic chemistry Organometallic Complex Synthesis and Catalysis ; Synthesis and Properties of Aromatic Compounds ; Magnetism in coordination complexes
Authors: Thirukumaran Periyasamy | Shakila Parveen Asrafali | Seong‐Cheol Kim | Jaewoong Lee
Source: Polymers (article, 2024-02-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Innovative Carbon Ball Frameworks: Elevating Energy Storage Performance and Enhancing CO2 Capture Efficiency A novel porous carbon, derived from polybenzoxazine and subjected to hydrogen peroxide treatment, has been meticulously crafted to serve dual functions as a supercapacitor and a CO<sub>2</sub> capture material. While supercapacitors offer a promising avenue for electrochemical energy storage, their widespread application is hampered by relatively low energy density. Addressing this limitation, our innovative approach introduces a three-dimensional holey carbon ball framework boasting a hierarchical porous structure, thereby elevating its performance as a metal-free supercapacitor electrode. The key to its superior performance lies in the intricate design, featuring a substantial ion-accessible surface area, well-established electron and ion transport pathways, and a remarkable packing density. This unique configuration endows the holey carbon ball framework electrode with an impressive capacitance of 274 F g<sup>-1</sup>. Notably, the electrode exhibits outstanding rate capability and remarkable longevity, maintaining a capacitance retention of 82% even after undergoing 5000 cycles in an aqueous electrolyte. Beyond its prowess as a supercapacitor, the hydrogen peroxide-treated porous carbon component reveals an additional facet, showcasing an exceptional CO<sub>2</sub> adsorption capacity. At temperatures of 0 and 25 °C, the carbon material displays a CO<sub>2</sub> adsorption capacity of 4.4 and 4.2 mmol/g, respectively, corresponding to equilibrium pressures of 1 bar. This dual functionality renders the porous carbon material a versatile and efficient candidate for addressing the energy storage and environmental challenges of our time. Supercapacitor ; Materials science ; Capacitance ; Energy storage ; Electrolyte ; Carbon fibers ; Nanotechnology ; Chemical engineering ; Electrochemistry ; Porosity ; Adsorption ; Electrode ; Composite material ; Chemistry ; Composite number Supercapacitor Materials and Fabrication ; Covalent Organic Framework Applications ; Advanced battery technologies research
Authors: Katsuhiko Ariga
Source: Institutional Repositories DataBase (IRDB) (article, 2024-11-19)
Field: Materials Science — Surfaces, Coatings and Films

Layered nanoarchitectonics for condensed hard matter, soft matter, and living matter Building up layered functional structures by assembling nano-layers of units is a typical approach in nanoarchitectonics. The discussion will be divided into the following categories: hard matter, hybrid, soft matter, and living object. For each target, several recent research examples will be given to illustrate the discussion. This paper will extract what aspects are considered important in the creation of the layered structure of each component. Layering strategies need to be adapted to the characteristics of the components. The type of structural precision and functionality required is highly dependent on the flexibility and mobility of the component. Furthermore, what is needed to develop the nanoarchitectonics of layered structures is discussed as future perspectives. Soft matter ; Living matter ; Work (physics) ; Carbon fibers Polymer Surface Interaction Studies ; Nanopore and Nanochannel Transport Studies ; Supramolecular Self-Assembly in Materials
Authors: Baoning Wang | Zhiyuan Xu | Zhengxu S. Han | Qiong Nie | Hang Xiao | Gang Yan
Source: arXiv (Cornell University) (preprint, 2024-10-30)
Field: Materials Science — Biomaterials

SLICES-PLUS: A Crystal Representation Leveraging Spatial Symmetry In recent years, the realm of crystalline materials has witnessed a surge in the development of generative models, predominantly aimed at the inverse design of crystals with tailored physical properties. However, spatial symmetry, which serves as a significant inductive bias, is often not optimally harnessed in the design process. This oversight tends to result in crystals with lower symmetry, potentially limiting the practical applications of certain functional materials. To bridge this gap, we introduce SLICES-PLUS, an enhanced variant of SLICES that emphasizes spatial symmetry. Our experiments in classification and generation have shown that SLICES-PLUS exhibits greater sensitivity and robustness in learning crystal symmetries compared to the original SLICES. Furthermore, by integrating SLICES-PLUS with a customized MatterGPT model, we have demonstrated its exceptional capability to target specific physical properties and crystal systems with precision. Finally, we explore autoregressive generation towards multiple elastic properties in few-shot learning. Our research represents a significant step forward in the realm of computational materials discovery. Representation (politics) ; Symmetry (geometry) ; Crystal (programming language) ; Computer science ; Materials science ; Mathematics ; Geometry ; Political science ; Programming language Diatoms and Algae Research
Authors: Jingyuan Zhou | Boxuan Zhou | Xiangfeng Duan
Source: Chem (article, 2024-05-20)
Field: Materials Science — Materials Chemistry

Enlightening 2D semiconductor inks Semiconductor ; Monolayer ; Materials science ; Photoluminescence ; Thin film ; Optoelectronics ; Superlattice ; Layer (electronics) ; Nanotechnology ; Fabrication 2D Materials and Applications ; Advanced Photocatalysis Techniques ; Quantum Dots Synthesis And Properties