jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yang Ge | Xueping Wang | Qiang Zhu | Yuqin Yang | Hao Dong | Jing Ma
Source: Journal of Chemical Theory and Computation (article, 2023-09-19)
Field: Materials Science — Biomaterials

Machine Learning-Guided Adaptive Parametrization for Coupling Terms in a Mixed United-Atom/Coarse-Grained Model for Diphenylalanine Self-Assembly in Aqueous Ionic Liquids Precise regulation of the peptide self-assembly into ordered nanostructures with intriguing properties has attracted intense attention. However, predicting peptide assembly at atomic resolution is a challenge due to both the structural flexibility of peptides and the associated huge computational costs. A machine learning-guided adaptive parametrization method was proposed for developing a mixed atomic and coarse-grained (CG) model through a multiobjective optimization strategy. Our model incorporates the united-atom (UA) model for diphenylalanine (P) and the polarizable electrostatic-variable coarse-grained (VaCG) model for aqueous ionic liquid [BMIM]<sup>+</sup>[BF<sub>4</sub>]<sup>-</sup> solution. In this mixed model, the coupling van der Waals (vdW) interaction is addressed by introducing virtual sites (VS) in the UA model to interact with solvent CG beads. The coupling parameters, including the electrostatic parameter and vdW parameters, are automatically optimized through ML-guided adaptive parametrization. The performance of this model was tested by some microstructural properties, e.g., the average number of P-P intermolecular hydrogen bonds (HBs) and radius distribution functions (RDFs) between P and different fragments of IL, in comparison with all-atom (AA) simulations. The computational cost is significantly reduced using such a parametrization scheme, which could search tens of thousands of force-field parameter sets, while needing only a small fraction of them to be assessed with molecular dynamics (MD) simulations. We used such a mixed resolution model to investigate the self-assembly in IL-water mixtures with variants of IL concentration (<i>X</i>). The long-range-ordered fibril structure is formed in a pure water system (<i>X</i> = 0). With an increase of IL concentrations, the formation of an ordered self-assembly nanostructure is prohibited, instead forming branched fibril at <i>X</i> = 2 mol % or amorphous aggregates when <i>X</i> > 10 mol %, resulting from the interplay between π-stacking and HB interactions between P and IL. The qualitative agreement between the simulated structures and the observed morphologies in experiments indicates the applicability of ML-guided parametrization strategy in the study of complex systems, such as polymers, lipid bilayers, and polysaccharides. Parametrization (atmospheric modeling) ; Aqueous solution ; Coupling (piping) ; Chemical physics ; Ionic liquid ; Atom (system on chip) ; Ionic bonding ; Computer science ; Self-assembly ; Nanotechnology ; Materials science ; Chemistry ; Computational chemistry ; Biological system ; Physics ; Ion ; Physical chemistry ; Parallel computing ; Quantum mechanics ; Organic chemistry ; Catalysis ; Biology Supramolecular Self-Assembly in Materials ; Advanced Chemical Sensor Technologies
Authors: Kai Zhu | Bing Yan
Source: Advanced Optical Materials (article, 2023-07-20)
Field: Chemistry — Spectroscopy

Visual Detection of Coumarin and Umbelliferone for Beverage Safety Based on Eu(III)‐Functionalized HOF Hybrids: Further Constructing an SVM‐Assisted Digital Anti‐Counterfeiting Platform Abstract The development of rapid, sensitive, and intuitive intelligent fluorescent materials (IFMs) for monitoring beverage safety is important for human health. In this study, an emerging IFM, a dual‐emitting Eu 3+ ‐functionalized hydrogen‐bonded organic framework (Eu@HOF, Eu@ 1 ), is fabricated through coordination post‐synthetic modification. The ligand‐to‐metal charge transfer‐induced energy transfer (LMCT‐ET) from 1 to Eu 3+ provides Eu@ 1 with palpable red fluorescence. Eu@ 1 as a sensor can specifically discriminate coumarin (Cou), a common spice used in beverages but a suspected carcinogen, with high sensitivity, high efficiency, and excellent anti‐interference. Eu@ 1 can also quantitatively distinguish 7‐hydroxycoumarin (umbelliferone, Ulf), a metabolite of Cou, in chromatic and ratiometric modes. In realistic milk and soy milk samples, the detection limits (DL) of Eu@ 1 for Cou are 0.0979 and 0.0511 mg L −1 , respectively, whereas that of Ulf in practical serum samples is 0.0099 mg L −1 . Furthermore, based on the polyethylene‐vinyl acetate (PEVA) films, three digital anti‐counterfeiting platforms with multiple encryption information are constructed, assisted by a support vector machine. This work proposes a facile pathway for preparing Eu@HOF fluorescent sensors to determine beverage safety and opens the possibility of designing an efficient and precise multifunctional digital anti‐counterfeiting platform via machine learning. Umbelliferone ; Materials science ; Fluorescence ; Coumarin ; Chemistry ; Organic chemistry ; Optics Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Sulfur Compounds in Biology
Authors: Sureerat Makmuang | Anupun Terdwongworakul | Tirayut Vilaivan | Simon Maher | Sanong Ekgasit | Kanet Wongravee
Source: Microchemical Journal (article, 2023-03-06)
Field: Chemistry — Analytical Chemistry

Mapping hyperspectral NIR images using supervised self-organizing maps: Discrimination of weedy rice seeds Hyperspectral imaging ; Pattern recognition (psychology) ; Weedy rice ; Artificial intelligence ; Weed ; Artificial neural network ; Sample (material) ; Sensitivity (control systems) ; Computer science ; Mathematics ; Biological system ; Agronomy ; Oryza sativa ; Biology ; Physics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Smart Agriculture and AI
Authors: Haoyu Guan | Guoqiang Fang | Xinxin Li | Haoyu Dong | Siqingaowa Han | Xiang Lin | Li Wang
Source: ACS Applied Nano Materials (article, 2023-12-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Au@Ag Nanocube-Coated Polystyrene Microspheres as Hierarchical SERS Substrates for Trace Detection of As<sup>5+</sup> The plasmon coupling properties of assembled metal nanogap structures are highly sensitive to the distance, shape, orientation, and configuration of faceted nanoparticles. However, the orientation control of nanoparticles is usually limited to in-plane configurations. In this paper, Au@Ag nanocubes (NCs) with sharp edges and corners were assembled on a polystyrene (PS) microsphere array as a hierarchical surface-enhanced Raman spectroscopy (SERS) substrate via a facile self-assembly technique. The Au@Ag NC monolayer undergoes an out-of-plane reconstruction and forms V-shaped nanogaps under the modulation of the PS microsphere array curved surface. This unique V-shaped nanogap can generate electromagnetic fields stronger than those of traditional parallel gaps and make it easier for target molecules to diffuse into the nanogaps. The three-dimensional (3D) SERS substrates have a wider spectral response and 20 times higher SERS activity than those of the Au@Ag NC monolayer films on flat substrates. The high sensitivity was demonstrated by the detection limit down to 10–9 M for 4-MBA with a substrate enhancement factor up to 3.1 × 107. Furthermore, the optimized 3D SERS substrate was applied to determine As5+ in water with detection limits as low as 10–8 M assisted by machine learning, indicating that the 3D SERS substrates have promising applications in food safety, environmental monitoring, and biological diagnosis. Monolayer ; Materials science ; Substrate (aquarium) ; Polystyrene ; Nanotechnology ; Plasmon ; Surface-enhanced Raman spectroscopy ; Raman spectroscopy ; Nanoparticle ; Detection limit ; Self-assembly ; Raman scattering ; Optoelectronics ; Optics ; Chemistry ; Polymer Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Plasmonic and Surface Plasmon Research
Authors: Rohan Yuri Sanspeur | Javier Heras‐Domingo | John R. Kitchin | Zachary W. Ulissi
Source: Journal of Chemical Information and Modeling (article, 2023-04-05)
Field: Materials Science — Materials Chemistry

<i>WhereWulff</i>: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions This paper introduces <i>WhereWulff</i>, a semiautonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure and returns the optimized bulk geometry and magnetic state, including stability under reaction conditions. The stable bulk structure is the input to a surface chemistry task that enumerates surfaces up to a user-specified maximum Miller index, computes relaxed surface energies for those surfaces, and then prioritizes those for subsequent adsorption energy calculations based on their contribution to the Wulff construction shape. The workflow handles computational resource constraints such as limited wall-time as well as automated job submission and analysis. We illustrate the workflow for oxygen evolution reaction (OER) intermediates on two double perovskites. <i>WhereWulff</i> nearly halved the number of Density Functional Theory (DFT) calculations from ∼240 to ∼132 by prioritizing terminations, up to a maximum Miller index of 1, based on surface stability. Additionally, it automatically handled the 180 additional resubmission jobs required to successfully converge 120+ atoms systems under a 48-h wall-time cluster constraint. There are four main use cases that we envision for <i>WhereWulff</i>: <b><i>(1)</i></b> as a first-principles source of truth to validate and update a closed-loop self-sustaining materials discovery pipeline, <b><i>(2)</i></b> as a data generation tool, <b><i>(3)</i></b> as an educational tool, allowing users (e.g., experimentalists) unfamiliar with OER modeling to probe materials they might be interested in before doing further in-domain analyses, <b><i>(4)</i></b> and finally, as a starting point for users to extend with reactions other than the OER, as part of a collaborative software community. Workflow ; Computer science ; Constraint (computer-aided design) ; Density functional theory ; Stability (learning theory) ; Chemistry ; Computational science ; Materials science ; Computational chemistry ; Database ; Geometry ; Mathematics Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Catalytic Processes in Materials Science
Authors: Hicham Meskher
Source: Journal of Composites and Compounds (review, 2023-03-01)
Field: Chemistry — Inorganic Chemistry

A critical review about metal organic framework-based composites: Potential applications and future perspective The properties of metal-organic frameworks (MOFs), a potential class of porous crystalline materials with a wide range of uses, depend on their structural details, including compositions and architectural designs. Through functionalization and their interaction with other nanomaterials, MOFs' structure and design have undergone changes as a result of their extensive research. Numerous outstanding evaluations on single MOFs, MOF-based composites created through conjugation with non-MOF materials, and their derivatives have summarized the developments in the field of MOFs. A thorough examination of MOFs and their combination is, however, lacking. In this perspective, we present a current and thorough description of the accomplishments of MOF-based hybrids below. First, a description of the synthetic strategy/formation process is provided to illustrate how host and visitor MOFs interact. The structural diversity in MOF-based systems is then thoroughly examined to show how MOF systems enable advancements in abased composites for a variety of applications, particularly in the medical and environmental fields. Finally, we present our personal opinions on the difficulties and potential paths for the development of MOFs materials. Perspective (graphical) ; Materials science ; Metal-organic framework ; Composite material ; Computer science ; Chemistry ; Artificial intelligence Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Gas Sensing Nanomaterials and Sensors
Authors: Jin Wook Yang | Hee Ryeong Kwon | Jin Ho Seo | Sangwoo Ryu | Ho Won Jang
Source: RSC Applied Interfaces (article, 2023-10-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nanoporous oxide electrodes for energy conversion and storage devices Nanoporous oxides have been established as key materials for constructing electrodes for energy conversion and storage devices, offering high surface area and a large number of active sites for electrochemical reactions. Nanoporous ; Electrochemical energy conversion ; Electrode ; Energy storage ; Materials science ; Electrochemistry ; Nanotechnology ; Oxide ; Energy transformation ; Electrochemical energy storage ; Supercapacitor ; Chemistry ; Metallurgy Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Electrocatalysts for Energy Conversion
Authors: Alexandre C. Foucher | Hio Tong Ngan | Tanya Shirman | Amanda Filie | Kaining Duanmu | Michael Aizenberg | R. J. Madix | C. M. Friend | Joanna Aizenberg | Philippe Sautet | Eric A. Stach
Source: ACS Applied Nano Materials (article, 2023-12-07)
Field: Chemistry — Organic Chemistry

Influence of Pd Concentration in Au–Pd Nanoparticles for the Hydrogenation of Alkynes Supported Au–Pd nanoparticles with low Pd content (between 2% and 25%) are excellent catalysts for the selective hydrogenation of alkynes into alkenes, a crucial step for elimination of alkynes from the reactants for olefin polymerization. They have better selectivity at high conversions for the hydrogenation of 1-hexyne to 1-hexene compared to that of pure Pd. However, the role of Pd concentration in Au–Pd particles in maximizing the activity per gram of Pd remains elusive. This work combines scanning transmission electron microscopy (STEM) and density functional theory (DFT) to determine how Pd concentration in the dilute limit affects the activity and selectivity of Au–Pd particles for the hydrogenation of acetylene. Atomic resolution microscopy shows increased Pd segregation to the surface with increasing Pd concentration (above 9%), and DFT analysis shows that isolated Pd atoms on the Au–Pd surface are highly active for acetylene hydrogenation compared to Pd atoms adjacent to other Pd atoms. A high concentration of isolated and active Pd atoms combined with increased segregation of Pd toward the surface explains the existence of an optimum for catalytic properties. It explains the high performance of Au0.96Pd0.04 compared to Au–Pd particles with lower or higher Pd concentrations. Chemistry ; Nanoparticle ; Palladium ; Catalysis ; Nuclear chemistry ; Materials science ; Nanotechnology ; Organic chemistry Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies
Authors: Dawid Zielinski | Andrea Szpecht | Paulina Hinc | Marcin Śmiglak
Source: Molecules (article, 2023-01-16)
Field: Chemistry — Organic Chemistry

Synthesis and Behavior of Hexamethylenetetramine-Based Ionic Liquids as an Active Ingredient in Latent Curing Formulations with Ethylene Glycol for DGEBA The paper presents the preparation of new ionic liquids based on hexamethylenetetramine with bis(trifluoromethanesulfonyl)imide and dicyanamide anion, which were characterized in detail in terms of their purity (Ion Chromatography) and thermal properties (Differential Scanning Calorimetry), as well as stability. The obtained substances were used to develop curing systems with ethylene glycol, which were successfully tested for their application with bisphenol A diglycidyl ether molecule. In addition, the curing process and its relationship to the structure of the ionic liquid are characterized in detail. The research showed that hexamethylenetetramine-based new ionic liquids can be successfully designed using well-known and simple synthetic methods-the Delepine reaction. Moreover, attention was paid to their stability, related limitations, and the application of hexamethylenetetramine-based ionic liquids in epoxy-curing systems. Ethylene glycol ; Hexamethylenetetramine ; Active ingredient ; Curing (chemistry) ; Ingredient ; Ionic liquid ; Organic chemistry ; Chemistry ; Materials science ; Polymer chemistry ; Catalysis ; Food science Photopolymerization techniques and applications ; Epoxy Resin Curing Processes ; Advanced Polymer Synthesis and Characterization
Authors: Anjana Baby | S. Arumugam | S. Abinaya | Sujin P. Jose | V. P. Aswathi | P.B. Sreeja
Source: Journal of The Electrochemical Society (article, 2023-06-01)
Field: Materials Science — Polymers and Plastics

Capacitive Behaviour of Imidazole Azo Modified Carbon Nanotubes/Polypyrrole Composite in Aqueous Electrolytes Here, we reported imidazole azo (I m ) modified carbon nanotubes (CNT) grafted polypyrrole (PPy) via the chemical oxidation method. The synthesized hybrid material has shown a unique structure consisting of carbon nanotubes with a conductive network via polypyrrole. The presence of I m derivatives has helped CNTs to enhance their electrochemical performances. The as synthesized composite was characterized using various techniques like FT-IR, XRD, XPS, and Raman spectroscopy. The morphological studies were performed using SEM technique which also confirmed the nature of the composite. The electrochemical performances of the electrode material were investigated using cyclic voltammetry, galvanostatic charge-discharge, and electrochemical impedance spectroscopy in various electrolytes. The best performance of the electrode material was observed in 1 M H 2 SO 4 with a specific capacitance of 305 F g −1 at a current density of 1 A g −1 . The electrode material also showed a coulombic efficiency of 96% even after 5000 cycles. Polypyrrole ; Dielectric spectroscopy ; Materials science ; Cyclic voltammetry ; Carbon nanotube ; Raman spectroscopy ; Supercapacitor ; Electrode ; Electrochemistry ; X-ray photoelectron spectroscopy ; Electrolyte ; Chemical engineering ; Aqueous solution ; Composite number ; Composite material ; Chemistry ; Organic chemistry ; Physical chemistry Conducting polymers and applications ; Supercapacitor Materials and Fabrication ; Electrochemical sensors and biosensors
Authors: Fatemah H. Alkallas | Asmaa M. Elsayed | Amira Ben Gouider Trabelsi | Mohamed Rabia
Source: Catalysts (article, 2023-09-04)
Field: Materials Science — Polymers and Plastics

Quantum Dot Supernova-like-Shaped Arsenic (III) Sulfide-Oxide/Polypyrrole Thin Film for Optoelectronic Applications in a Wide Optical Range from Ultraviolet to Infrared A quantum dot (QD) thin film of arsenic (III) oxide-hydroxide/polypyrrole (As2S3-As2O3/Ppy) with a supernova-like shape has been developed for optoelectronic applications across a wide optical range, spanning from ultraviolet (UV) to infrared (IR). The fabrication process involves the polymerization of pyrrole to form Ppy in the presence of NaAsO2 and K2S2O8. The resulting QD exhibits a remarkable morphology characterized by a supernova-like structure and a porous nature with a particle size of 4 nm. The unique morphology of the QD contributes to its optical properties. The material demonstrates a maximum optical absorbance that extends up to 600 nm. The chemical structure of the composite has been proved using various characterization techniques. The As2S3-As2O3/Ppy QD thin film holds significant potential for optoelectronic applications, particularly in light detection across multiple optical regions. Its sensitivity has been evaluated through the measurement of photoresponsivity (R), yielding a high value of 0.31 mA/W. This indicates a substantial current density (Jph) of 0.031 mA/cm2 at a wavelength of 340 nm. Additionally, the detectivity (D) of the photodetector has been calculated based on these values, resulting in a detection capability of 6.9 × 107 Jones. This indicates the ability to detect low levels of photons using this photodetector. The highly reproducible nature of this photodetector enables its application in various optoelectronic systems. The As2S3-As2O3/Ppy QD thin film offers great promise as a versatile optoelectronic application with its wide optical range, excellent sensitivity, and detectivity. Materials science ; Optoelectronics ; Photodetector ; Quantum dot ; Ultraviolet ; Thin film ; Infrared ; Absorbance ; Graphene ; Optics ; Nanotechnology ; Physics Conducting polymers and applications ; Quantum Dots Synthesis And Properties ; Nonlinear Optical Materials Studies
Authors: Daichi Suzuki | Yoshiyuki Nonoguchi | Kazumasa Shimamoto | Nao Terasaki
Source: ACS Applied Materials & Interfaces (article, 2023-02-13)
Field: Materials Science — Materials Chemistry

Outstanding Robust Photo- and Thermo-Electric Applications with Stabilized n-Doped Carbon Nanotubes by Parylene Coating Stabilization techniques for n-doped carbon nanotubes (CNTs) are essential for the practical use of CNT devices. However, none of the reported n-dopants have sufficient robustness in a practical environment. Herein, we report a highly stable technique for fabricating n-doped CNT films. We elucidate the mechanism by which air stability can be achieved by completely covering CNTs with n-dopants to prevent oxidation; consequently, the stability is lost when exposed to scratches or moisture. Therefore, we introduce parylene as a protective layer for n-doped CNTs and achieve air stability for more than 365 d. Moreover, we demonstrate outstanding robust thermo-electric power generation from strong acids, alkalis, and alcohols, which cannot be realized with conventional air-stable n-dopants. The proposed stabilization technique is versatile and can be applied to various n-dopants. Thus, it is expected to be a key technology in the practical application of CNT devices. Materials science ; Dopant ; Carbon nanotube ; Parylene ; Doping ; Coating ; Nanotechnology ; Chemical engineering ; Optoelectronics ; Polymer ; Composite material Carbon Nanotubes in Composites ; Mechanical and Optical Resonators ; Thermal Radiation and Cooling Technologies
Authors: А. А. Никитина | Filipp V. Lavrentev | Veronika Yu. Yurova | Daniil Yu. Piarnits | Olga Volkova | Ekaterina V. Skorb | Dmitry G. Shchukin
Source: Materials Advances (article, 2023-12-11)
Field: Materials Science — Materials Chemistry

Layered nanomaterials for renewable energy generation and storage This study focuses on potential applications of two-dimensional (2D) materials in renewable energy research. Renewable energy ; Energy storage ; Nanomaterials ; Nanotechnology ; Materials science ; Engineering ; Electrical engineering ; Physics 2D Materials and Applications ; Advanced Photocatalysis Techniques ; MXene and MAX Phase Materials