jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Meizhen Wang | Fuhua Lin | Tianjiao Zhao | Yapeng Dong | Xinyu Hao | Dingyi Ning | Yanli Zhang | Kexin Zhang | Dan Zhou | Jun Luo | Xiangyang Li | Bo Wang
Source: Molecules (article, 2024-12-26)
Field: Materials Science — Polymers and Plastics

The Application of a Sodium Benzoate Salt-Nucleating Agent in Recycled Polyethylene Terephthalate: Crystallization Behavior and Mechanism The molecular chains of recycled polyethylene terephthalate (rPET) show breakage during daily use, causing poor crystallization and leading to mechanical properties that, when blended with the nucleating agent, become an effective method of solving this problem. The salt-nucleating agent sodium benzoate (SB), disodium terephthalate (DT), and trisodium 1,3,5benzene tricarboxylic (TBT) were synthesized, and an rPET/nucleating agent blend was prepared. The intrinsic viscosity (<i>η</i>) results showed that the <i>η</i> of the rPET/SB was decreased, which indicated the breakage of the rPET molecular chains. The FTIR results indicated that a chemical reaction occurred between the rPET and Na<sup>+</sup> of the SB. Moreover, the Na<sup>+</sup> content of the DT and TBT were higher than that of the SB, which increased the opportunity for low-molecular-weight rPET to reattach to the organic carboxylic acid portion of the nucleating agent, thereby increasing the <i>η</i> of the rPET/DT and rPET/TBT. The salt-nucleating agent sodium benzoate greatly improved the crystallization properties of the rPET, resulting in the half-crystallization time decreasing, the crystallization temperature increasing, and the effect of SB being better than that of DT and TBT. This was because the nucleating agent caused chemical nucleation with rPET, and the ionic groups acted as nucleation sites, while the rPET/DT and rPET/TBT, which had high molecular weights, hindered the improvement of the crystallization properties. The mechanical properties prove that the rPET/SB decreased due to the severe degradation of the rPET molecular chains. The mechanical properties of the rPET/DT and rPET/TBT were effectively improved because of the nucleating agent refining the grain size of the rPET and the high molecular weight. But the stacking of multitudinous rPET molecular chains can form a structure resembling physical cross-linking, causing a slight decrease in the mechanical properties of the rPET/TBT compared to the rPET/DT. Crystallization ; Polyethylene terephthalate ; Materials science ; Sodium ; Salt (chemistry) ; Nucleation ; Breakage ; Chemical engineering ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Chemistry ; Organic chemistry ; Composite material ; Metallurgy Polymer crystallization and properties ; biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution
Authors: Ruyi Gou | Jingjing Chen | Xun Luo
Source: Lubrication Science (article, 2024-01-14)
Field: Materials Science — Materials Chemistry

Effect of different base oils on the friction behaviour of polycrystalline diamond compact Abstract This study analysed and discussed the friction and wear properties, as well as the interface evolution behaviour of polycrystalline diamond compact (PDC) under various base oils, through conducting friction experiments on PDC/Si 3 N 4 with different base oils. The friction and lubrication mechanism of PDC under different base oils were examined using scanning electron microscopy (SEM), x‐ray energy dispersive spectrometry (EDS), three‐dimensional white light interferometry, and Raman spectroscopy. The results of the study demonstrated that PDC exhibited the best friction and wear performance when lubricated with synthetic oil PAO, followed by castor oil. The inferior performance of paraffin oil can be attributed to its low viscosity, resulting in a lower presence of ions capable of passivating the carbon dangling bond. Consequently, paraffin oil displayed inadequate oxidation stability and increased susceptibility to oil film destruction, ultimately leading to suboptimal friction and wear characteristics. Overall, this study provides valuable insights for industrial applications, aiding in the selection of appropriate base oils as cutting fluids for PDC cutting tools and enhancing the friction and wear properties of PDC. Base oil ; Lubrication ; Materials science ; Raman spectroscopy ; Scanning electron microscope ; Base (topology) ; Dangling bond ; Crystallite ; Composite material ; Viscosity index ; Viscosity ; Diamond ; Metallurgy ; Silicon ; Optics Diamond and Carbon-based Materials Research ; Lubricants and Their Additives ; Tunneling and Rock Mechanics
Authors: K. N. A. Hakim | Romain Dupuis | Christophe Bichara | Roland J.‐M. Pellenq
Source: The Journal of Chemical Physics (article, 2024-09-03)
Field: Chemistry — Organic Chemistry

Pressure and temperature diagram of C60 from atomistic simulations Although widely studied experimentally in the 1990s, the structure and properties of low-dimensional or high-pressure phases of fullerenes have recently been re-examined. Remarkably, recent experiments have shown that transparent, nearly pure amorphous sp3-bonded carbon phases can be obtained by heating a C60 molecular crystal at a high pressure. With the additional aim of testing the ability of three classical carbon potentials reactive empirical bond order, environment-dependent interatomic potential, and reactive force-field to reproduce these results, we investigate the details of the structural transformations undergone by fullerene crystals over a wide range of pressures and temperatures. All the potentials tested show that the initial polymerization of fullerenes is accompanied by negative thermal expansion, albeit in slightly different ranges. However, more significant differences in structural and mechanical properties are observed in the amorphous phases, in particular the sp3 carbon fraction and the existence of layered amorphous carbon. Overall, these results indicate to which extent classical reactive potentials can be used to explore phase transitions over a wide range of pressures and temperatures. Fullerene ; Materials science ; Phase diagram ; Amorphous solid ; Carbon fibers ; Chemical physics ; Molecular dynamics ; Amorphous carbon ; Force field (fiction) ; Thermal ; Phase (matter) ; Ambient pressure ; Thermodynamics ; Crystallography ; Computational chemistry ; Chemistry ; Composite material ; Organic chemistry ; Composite number Fullerene Chemistry and Applications ; Graphene research and applications ; Boron and Carbon Nanomaterials Research
Authors: Markus Hecht | Philipp Dullinger | Wagner Silva | Dominik Horinek | Ruth M. Gschwind
Source: Chemical Science (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Highly acidic <i>N</i>-triflylphosphoramides as chiral Brønsted acid catalysts: the effect of weak hydrogen bonds and multiple acceptors on complex structures and aggregation <i>N</i>-Triflylphosphoramides (NTPAs) represent an important catalyst class in asymmetric catalysis due to their multiple hydrogen bond acceptor sites and acidity, which is increased by several orders of magnitude compared to conventional chiral phosphoric acids (CPAs). Thus, NTPAs allow for several challenging transformations, which are not accessible with CPAs. However, detailed evidence on their hydrogen bonding situation, complex structures and aggregation is still lacking. Therefore, this study covers the hydrogen bonding behavior and structural features of binary NTPA/imine complexes compared to their CPA counterparts. Deviating from the single-well potential hydrogen bonds commonly observed in CPA/imine complexes, the NTPA/imine complexes exhibit a tautomeric equilibrium between two proton positions. Low-temperature NMR at 180 K supported by computer simulations indicates a OHN hydrogen bond between the phosphoramide oxygen and the imine, instead of the mostly proposed NHN H-bond. Furthermore, this study finds no evidence for the existence of dimeric NTPA/NTPA/imine complexes as previously suggested for CPA systems, both synthetically and through NMR studies. Imine ; Hydrogen bond ; Chemistry ; Catalysis ; Brønsted–Lowry acid–base theory ; Hydrogen ; Oxygen ; Polymer chemistry ; Medicinal chemistry ; Organic chemistry ; Molecule Asymmetric Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis ; Organophosphorus compounds synthesis
Authors: Saman Alavi | L. E. Bove | Niall J. English | Donglin Jiang | Rocío Semino | Amadeu K. Sum
Source: The Journal of Chemical Physics (article, 2024-11-26)
Field: Materials Science — Materials Chemistry

Porous solids for energy applications International audience Energy (signal processing) ; Materials science ; Computer science ; Physics Pickering emulsions and particle stabilization ; Methane Hydrates and Related Phenomena ; Cellular and Composite Structures
Authors: Kyle Acheson | Scott Habershon
Source: Journal of Chemical Theory and Computation (article, 2024-12-18)
Field: Materials Science — Materials Chemistry

Exploring New Algorithms for Molecular Vibrational Spectroscopy Using Physics-Informed Program Synthesis Inductive program synthesis (PS) has recently begun to emerge as a useful new approach to automatically generate algorithms in quantum chemistry, as demonstrated in recent applications to the vibrational Schrödinger equation for simple model systems with one or two degrees-of-freedom. Here, we report a new physics-informed approach to inductive PS that is more conducive to the generation of discrete variable representation algorithms for real molecular systems. The new framework ensures separability of the kinetic and potential operators and does not require an exact solution to compare synthesized algorithmic predictions with. Algorithms with a tridiagonal matrix structure are generated via a variational-based stochastic optimization procedure. Crucially, through an extensive testing procedure, we demonstrate that variationally synthesized algorithms perform just as well as those generated using a target function. Assuming a direct product representation of normal coordinates, these algorithms are applied to three triatomic molecules. In total, we identify a set of seven PS algorithms that accurately reproduce the vibrational spectra of H<sub>2</sub>O, NO<sub>2</sub>, and SO<sub>2</sub>, as predicted by Colbert-Miller and sine-DVR algorithms. Algorithm ; Representation (politics) ; Computer science ; Triatomic molecule ; Degrees of freedom (physics and chemistry) ; Set (abstract data type) ; Quantum chemistry ; Statistical physics ; Physics ; Quantum mechanics ; Molecule Machine Learning in Materials Science ; Quantum Computing Algorithms and Architecture ; Machine Learning and Algorithms
Authors: Satoshi Migita
Source: SynBio (article, 2024-09-25)
Field: Materials Science — Biomaterials

Solid-Binding Peptide for Enhancing Biocompatibility of Metallic Biomaterials Solid-binding peptides (SBPs) are a powerful tool for surface modification of metallic biomaterials which improve the biocompatibility and functionality of medical devices. This review provides a comprehensive overview of SBP technology for metallic biomaterials. We begin with a focus on phage display technology, the cornerstone method for selecting and developing SBPs. The application of SBPs to major metallic biomaterials, including titanium, stainless steel, and cobalt–chromium alloys, is then extensively discussed with specific examples and outcomes. We also address the advantages of SBPs compared to traditional surface modification methods, such as their high specificity and biocompatibility. Furthermore, this review explores current challenges in the field, such as the integration of computational approaches for rational SBP design. To create multifunctional surfaces, the combination of SBPs with other advanced technologies is also considered. This review aims to provide a thorough understanding of the current state and future potential of SBP technology in enhancing metallic biomaterials for medical application. Biocompatibility ; Peptide ; Materials science ; Nanotechnology ; Chemistry ; Biochemistry ; Metallurgy Diatoms and Algae Research ; Bone Tissue Engineering Materials ; Chemical Synthesis and Analysis
Authors: Roland Sandt | Yann Le Bouar | Robert Spatschek
Source: Physical Review Research (article, 2024-07-10)
Field: Materials Science — Materials Chemistry

Microstructure equilibration with consideration of elastic and interfacial interactions via quantum annealing with application to the solid electrolyte LLZO We present a detailed derivation of the elastic energy of a homogeneous, isotropic linear elastic medium consisting of different coherent martensite variants or phases and its mapping to an Ising model, as required for an efficient quantum annealing determination of the equilibrium microstructure. The approach is demonstrated for a sample with a large number of grains with a tetragonal eigenstrain. Furthermore, we illustrate how the elastic effects may lead to the formation of ion conducting channels in the doped solid electrolyte <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:mrow><a:msub><a:mi>Li</a:mi><a:mn>7</a:mn></a:msub><a:msub><a:mi>La</a:mi><a:mn>3</a:mn></a:msub><a:msub><a:mi>Zr</a:mi><a:mn>2</a:mn></a:msub><a:msub><a:mi mathvariant="normal">O</a:mi><a:mn>12</a:mn></a:msub></a:mrow></a:math> (LLZO). Apart from bulk elastic and chemical effect we demonstrate how to include interfacial effects into the quantum annealing approach and emphasize the importance of high precision elastic calculations. Published by the American Physical Society 2024 Tetragonal crystal system ; Annealing (glass) ; Microstructure ; Isotropy ; Electrolyte ; Materials science ; Elastic energy ; Quantum annealing ; Quantum ; Lattice (music) ; Martensite ; Condensed matter physics ; Ion ; Crystallography ; Thermodynamics ; Composite material ; Physical chemistry ; Chemistry ; Physics ; Quantum mechanics ; Crystal structure ; Quantum computer Machine Learning in Materials Science ; Theoretical and Computational Physics ; Quantum many-body systems
Authors: Shuang Bai | Zhao Liu | Diyi Cheng | Bingyu Lu | Nestor J. Zaluzec | Ganesh Raghavendran | Shen Wang | Thomas S. Marchese | Brandon Van Leer | Letian Li | Lin Jiang | Adam A. Stokes | Joseph P. Cline | Rachel Osmundsen | Paul Barends | Alexander Bright | Minghao Zhang | Ying Shirley Meng
Source: arXiv (Cornell University) (preprint, 2024-12-26)
Field: Materials Science — Surfaces, Coatings and Films

Guidelines for Correlative Imaging and Analysis of Reactive Lithium Metal Battery Materials To unlock the full potential of lithium metal batteries, a deep understanding of lithium metal reactivity and its solid electrolyte interphase is essential. Correlative imaging, combining focused ion beam and electron microscopy offers a powerful approach for multi-scale characterization. However, the extreme reactivity of lithium metal and its SEI presents challenges in investigating deposition and stripping mechanisms. In this work, we systematically evaluated the storage stability of lithium metal in glovebox before and after electrochemical deposition. We then assessed different FIB ion sources for their impact on lithium metal lamella preparation for transmission electron microscopy. Furthermore, we examined cryogenic-TEM transfer methods, optimizing for minimal contamination during sample handling. Contrary to prior assumptions, we demonstrate that high resolution imaging of pure lithium metal at room temperature is achievable using inert gas transfer with an electron dose rate exceeding 1000 e/A2/s, without significant detectable damage. In contrast, SEI components, such as Li2CO3 and LiF display much greater sensitivity to electron beams, requiring cryogenic conditions and precise dose control for nano/atomic scale imaging. We quantified electron dose limits for these SEI components to track their structural evolution under irradiation. Based on these findings, we propose a robust protocol for lithium metal sample handling - from storage to atomic-level characterization - minimizing damage and contamination. This work paves the way for more accurate and reproducible studies, accelerating the development of next-generation lithium metal batteries by ensuing the preservation of native material properties during analysis. Correlative ; Lithium metal ; Battery (electricity) ; Lithium (medication) ; Computer science ; Materials science ; Medicine ; Physics ; Internal medicine ; Philosophy Electron and X-Ray Spectroscopy Techniques
Authors: Hubert Piwoński | Kacper Szczepski | Mariusz Jaremko | Łukasz Jaremko | Satoshi Habuchi
Source: ACS Omega (article, 2024-03-26)
Field: Materials Science — Materials Chemistry

Shielding Effects Provide a Dominant Mechanism in J-Aggregation-Induced Photoluminescence Enhancement of Carbon Nanotubes The unique photophysical properties of single-walled carbon nanotubes (SWCNTs) exhibit great potential for bioimaging applications. This led to extensive exploration of photosensitization methods to improve their faint shortwave infrared (SWIR) photoluminescence. Here, we report the mechanisms of SWCNT-assisted J-aggregation of cyanine dyes and the associated photoluminescence enhancement of SWCNTs in the SWIR spectral region. Surprisingly, we found that excitation energy transfer between the cyanine dyes and SWCNTs makes a negligible contribution to the overall photoluminescence enhancement. Instead, the shielding of SWCNTs from the surrounding water molecules through hydrogen bond-assisted macromolecular reorganization of ionic surfactants triggered by counterions and the physisorption of the dye molecules on the side walls of SWCNTs play a primary role in the photoluminescence enhancement of SWCNTs. We observed 2 orders of magnitude photoluminescence enhancement of SWCNTs by optimizing these factors. Our findings suggest that the proper shielding of SWCNTs is the critical factor for their photoluminescence enhancement, which has important implications for their application as imaging agents in biological settings. Photoluminescence ; Carbon nanotube ; Mechanism (biology) ; Materials science ; Electromagnetic shielding ; Chemical engineering ; Nanotechnology ; Chemical physics ; Biophysics ; Chemistry ; Optoelectronics ; Composite material ; Physics ; Engineering ; Biology ; Quantum mechanics Carbon Nanotubes in Composites ; Mechanical and Optical Resonators ; Silicon Nanostructures and Photoluminescence
Authors: Diana Lemian | Florin Bode | Ciprian Lăpuşan
Source: Applied Sciences (article, 2024-12-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhancing Supercapacitor Simulation Accuracy Through a Novel Hybrid Modeling Approach In the last 2 decades, supercapacitors have become an important component in the hybrid energy-storage system, in combination with batteries. The resulting system offers higher performance in comparison to classic energy storage systems due to the complementary advantages offered by the two components. Accurate modeling of supercapacitors and batteries is an important step in the development process of hybrid energy storage systems. The presence of proper models has a direct impact on the optimal design of the energy management strategies and in enhancing the lifespan and performance of the system. In this paper, a new approach for modeling methods for supercapacitors, named Hybrid Modeling Approach for Supercapacitors (HyMASC), is proposed. The proposed method uses an equivalent RC circuit model to capture the dynamics of the supercapacitor and introduces a hybrid method to optimally calculate the model parameters. The validation of HyMASC is done using two supercapacitors with different capacitances. The obtained numerical models were simulated in Matlab for different scenarios, and their results and performance were compared with other methods from the literature. It was observed that the proposed method offers good results with better performance, thereby contributing to the advancement in the field of supercapacitor modeling techniques. Computer science Supercapacitor Materials and Fabrication ; Electric and Hybrid Vehicle Technologies ; Fuel Cells and Related Materials
Authors: Xiaofeng Tan
Source: arXiv (Cornell University) (preprint, 2024-10-13)
Field: Materials Science — Materials Chemistry

A Transformer Based Generative Chemical Language AI Model for Structural Elucidation of Organic Compounds For over half a century, computer-aided structural elucidation systems (CASE) for organic compounds have relied on complex expert systems with explicitly programmed algorithms. These systems are often computationally inefficient for complex compounds due to the vast chemical structural space that must be explored and filtered. In this study, we present a proof-of-concept transformer based generative chemical language artificial intelligence (AI) model, an innovative end-to-end architecture designed to replace the logic and workflow of the classic CASE framework for ultra-fast and accurate spectroscopic-based structural elucidation. Our model employs an encoder-decoder architecture and self-attention mechanisms, similar to those in large language models, to directly generate the most probable chemical structures that match the input spectroscopic data. Trained on ~ 102k IR, UV, and 1H NMR spectra, it performs structural elucidation of molecules with up to 29 atoms in just a few seconds on a modern CPU, achieving a top-15 accuracy of 83%. This approach demonstrates the potential of transformer based generative AI to accelerate traditional scientific problem-solving processes. The model's ability to iterate quickly based on new data highlights its potential for rapid advancements in structural elucidation. Generative grammar ; Transformer ; Computer science ; Chemistry ; Natural language processing ; Artificial intelligence ; Engineering ; Electrical engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Francesco Serse | Antoniu Bjola | Matteo Salvalaglio | Matteo Pelucchi
Source: ChemRxiv (preprint, 2024-04-10)
Field: Materials Science — Polymers and Plastics

Unveiling solvent effects on β-scissions through Metadynamics and Mean Force Integration This study introduces a methodology that combines accelerated molecular dynamics and Mean Force Integration (MFI) to investigate solvent effects on chemical reaction kinetics. The newly developed methodology is applied to the $\beta$-scission of Butyl Acrylate (BA) dimer in polar (water) and non-polar (xylene, BA monomer) solvents. The results show that solvation in both polar and non-polar environments reduces the free energy barrier of activation by $\sim$ 4 [kcal/mol] and decreases the pre-exponential factor twofold. Employing a hybrid QM/MM approach with explicit solvent modelling, we compute kinetic rate constants that better match experimental measurements compared to gas-phase calculations. This methodology presents promising potential for accurately predicting kinetic rate constants in liquid-phase polymerization and depolymerization processes. Reaction rate constant ; Depolymerization ; Solvation ; Thermodynamics ; Chemistry ; Solvent ; Polar ; Acrylate ; Solvent effects ; Kinetic energy ; Molecular dynamics ; Activation energy ; Kinetics ; Polymerization ; Monomer ; Physical chemistry ; Materials science ; Computational chemistry ; Polymer ; Polymer chemistry ; Organic chemistry Polymer crystallization and properties ; Advanced Physical and Chemical Molecular Interactions ; Thermal and Kinetic Analysis