jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yoshitane Imai | Mizuki Kitamatsu
Source: Processes (article, 2023-09-17)
Field: Chemistry — Organic Chemistry

Non-Classical Circularly Polarized Luminescence Control of Peptide Luminophore Based on Precise Chiral Space Control Light that rotates in a circular spiral when viewed from the front is known as circularly polarized luminescence (CPL), and can be divided into two types, namely, left- and right-rotating light. To emit both left- and right-rotating CPLs, two types of optically active luminophores, namely, enantiomer D- and L-bodies, are generally required. This mini-review mainly discusses our latest study on CPL properties via the control of the pyrene ring as the luminescent unit incorporated into chiral peptides. In this study, optically active peptide–pyrene organoluminescent materials that emit CPL were synthesized by combining a peptide as a frame and two pyrene rings as a luminescent unit. By adjusting the interpyrene distance, external conditions, and absolute chiral configuration (D- or L-configuration), the chiral spatial configuration of the luminescent pyrene ring was precisely controlled. Consequently, the direction of CPL rotation from pyrenylalanine-containing peptides with the same configuration was successfully controlled. Luminophore ; Luminescence ; Pyrene ; Optically active ; Circular polarization ; Chirality (physics) ; Enantiomer ; Materials science ; Ring (chemistry) ; Chemistry ; Physics ; Photochemistry ; Crystallography ; Optics ; Stereochemistry ; Organic chemistry ; Chiral symmetry breaking ; Symmetry breaking Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Photoreceptor and optogenetics research
Authors: Yuechen Liu | Chao Feng | Siyu Dong | Jingyuan Zhu | Zhanshan Wang | Xinbin Cheng
Source: Nanomaterials (article, 2023-09-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Pixelated Filter Array for On-Chip Polarized Spectral Detection On-chip multi-dimensional detection systems integrating pixelated polarization and spectral filter arrays are the latest trend in optical detection instruments, showing broad application potential for diagnostic medical imaging and remote sensing. However, thin-film or microstructure-based filter arrays typically have a trade-off between the detection dimension, optical efficiency, and spectral resolution. Here, we demonstrate novel on-chip integrated polarization spectral detection filter arrays consisting of metasurfaces and multilayer films. The metasurfaces with two nanopillars in one supercell are designed to modulate the Jones matrix for polarization selection. The angle of diffraction of the metasurfaces and the optical Fabry–Perot (FP) cavities determine the spectrum’s center wavelength. The polarization spectral filter arrays are placed on top of the CMOS sensor; each array corresponds to one pixel, resulting in high spectral resolution and optical efficiency in the selected polarization state. To verify the methodology, we designed nine-channel polarized spectral filter arrays in a wavelength range of 1350 nm to 1550 nm for transverse electric (TE) linear polarization. The array has a 10 nm balanced spectral resolution and average peak transmission efficiency of over 75%, which is maintained by utilizing lossless dielectric material. The proposed array can be fabricated using overlay e-beam lithography, and the process is CMOS-compatible. The proposed array enables broader applications of in situ on-chip polarization spectral detection with high efficiency and spectral resolution, as well as in vivo imaging systems. Optics ; Materials science ; Polarization (electrochemistry) ; Spectral imaging ; Spectral resolution ; Optical filter ; Optoelectronics ; Hyperspectral imaging ; Comb filter ; Wavelength ; Filter (signal processing) ; Physics ; Spectral line ; Computer science Metamaterials and Metasurfaces Applications ; Optical Polarization and Ellipsometry ; Liquid Crystal Research Advancements
Authors: Kaijie Ji | Richard P. Johnson | James McNeely | Md Al Faruk | John A. Porco
Source: ChemRxiv (preprint, 2023-08-09)
Field: Chemistry — Organic Chemistry

Asymmetric Synthesis of Nidulalin A and Nidulaxanthone A: Selective Carbonyl Desaturation Using an Oxoammonium Salt Nidulaxanthone A is a dimeric, dihydroxanthone natural product which was isolated in 2020 from Aspergillus sp. Structur-ally, the compound features an unprecedented heptacyclic 6/6/6/6/6/6/6 ring system which is unusual for natural xanthone dimers. Biosynthetically, nidulaxanthone A originates from the monomer nidulalin A via stereoselective Diels-Alder dimeri-zation. To expedite the synthesis of nidulalin A and study the proposed dimerization, we developed methodology involving use of allyl triflate for chromone ester activation followed by vinylogous addition to rapidly forge the nidulalin A scaffold in a four-step sequence which also features ketone desaturation using Bobbitt’s oxoammonium salt. The asymmetric synthesis of nidulalin A was achieved using acylative kinetic resolution (AKR) of chiral, racemic 2H-nidulalin A. Dimerization of en-antioenriched nidulalin A to nidulaxanthone A was achieved using solvent-free, thermolytic conditions. Computational studies have been conducted to probe both the desaturation and (4+2) dimerization events. Chemistry ; Stereoselectivity ; Ketone ; Monomer ; Stereochemistry ; Ring (chemistry) ; Natural product ; Trifluoromethanesulfonate ; Kinetic resolution ; Combinatorial chemistry ; Organic chemistry ; Enantioselective synthesis ; Catalysis Synthetic Organic Chemistry Methods ; Cancer Treatment and Pharmacology ; Chemical synthesis and alkaloids
Authors: M. Praveen Kumar | Sarika Raga | S. Chetana | Krishnegowda Avinash | Arjun Dey | Dinesh Rangappa
Source: Transactions on Electrical and Electronic Materials (article, 2023-05-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Evaluation of Strong Microwave Absorption Property of PVB-PEDOT:PSS-Ti3C2Tx MXene Nanocomposite With Materials Data-Driven Discovery PEDOT:PSS ; Materials science ; Nanocomposite ; Polyvinyl butyral ; Composite material ; Polymer Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Kai S. Exner
Source: Materials Today Energy (article, 2023-07-12)
Field: Materials Science — Materials Chemistry

How data-driven approaches advance the search for materials relevant to energy conversion and storage Materials discovery for proton-coupled electron transfer steps is governed by theoretical predictions using the density functional theory approximation. This method underestimates the complexity of the dynamic solid/liquid interface encountered during catalytic processes under applied bias. In the present perspective article, it is discussed how data-science approaches improve the analysis of the elementary steps at electrified solid/liquid interfaces by using the popular volcano concept as a tool for communication. Materials science ; Perspective (graphical) ; Density functional theory ; Interface (matter) ; Energy (signal processing) ; Nanotechnology ; Computer science ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; CO2 Reduction Techniques and Catalysts
Authors: Eun Byoel Kim | Kyle M. Tomczak | Hashini B. Chandrasiri | Marcell Pálmai | Amirreza Ghaznavi | Dmitry Gritsenko | Jie Xu | Preston T. Snee
Source: Frontiers in Nanotechnology (article, 2023-01-16)
Field: Materials Science — Materials Chemistry

Nucleation control of quantum dot synthesis in a microfluidic continuous flow reactor The use of microfluidics in chemical synthesis is topical due to the potential to improve reproducibility and the ability promptly interrogate a wide range of reaction parameters, the latter of which is necessary for the training of artificial intelligence (AI) algorithms. Applying microfluidic techniques to semiconductor nanocrystals, or quantum dots (QDs), is challenging due to the need for a high-temperature nucleation event followed by particle growth at lower temperatures. Such a high-temperature gradient can be realized using complex, segmented microfluidic reactor designs, which represents an engineering approach. Here, an alternative chemical approach is demonstrated using the cluster seed method of nanoparticle synthesis in a simple microfluidic reactor system. This enables quantum dot nucleation at lower temperatures due to the presence of molecular organometallic compounds (NMe 4 ) 4 [Cd 10 Se 4 (SPh) 16 ] and (NMe 4 ) 4 [Zn 10 Se 4 (SPh) 16 ]. This integration of cluster seeding with microfluidics affords a new mechanism to tailor the reaction conditions for optimizing yields and tuning product properties. Microfluidics ; Nucleation ; Quantum dot ; Nanotechnology ; Nanocrystal ; Cluster (spacecraft) ; Materials science ; Nanoparticle ; Seeding ; Microreactor ; Chemical physics ; Chemistry ; Computer science ; Physics ; Organic chemistry ; Thermodynamics ; Catalysis Quantum Dots Synthesis And Properties ; Nanocluster Synthesis and Applications ; Chalcogenide Semiconductor Thin Films
Authors: Kelly M. Hunter | Francesco Paesani
Source: ChemRxiv (preprint, 2023-12-01)
Field: Chemistry — Inorganic Chemistry

Monitoring water harvesting in metal-organic frameworks, one water molecule at a time Metal-organic frameworks (MOFs) have gained prominence as potential materials for atmospheric water harvesting, a vital solution for arid regions and areas experiencing severe water shortages. However, the molecular factors influencing the performance of MOFs in capturing water from the air remain elusive. Among all MOFs, Ni2X2BTDD (X = F, Cl, Br) stands out as a promising water harvester due to its ability to adsorb substantial amounts of water at low relative humidity (RH). Here, we use advanced molecular dynamics simulations car- ried out with the state-of-the-art MB-pol data-driven many-body potential to monitor water adsorption in the three Ni2X2BTDD variants as a function of RH. Our simulations reveal that the type of halide atom in the three Ni2X2BTDD frameworks significantly influences the corresponding molecular mechanisms of water adsorption: while water molecules form strong hydrogen bonds with the fluoride atoms in Ni2F2BTDD, they tend to form hydrogen bonds with the nitrogen atoms of the triazolate linkers in Ni2Cl2BTDD and Ni2Br2BTDD. Importantly, the large size of the bromide atoms reduces the void volume in the Ni2Br2BTDD pores, which enable water molecules to initiate an extended hydrogen-bond network at lower RH. These findings not only underscore the prospect for precisely tuning structural and chemical modifications of the frameworks to optimize their interaction with water, but also highlight the predictive power of simulations with the MB-pol data-driven many-body potential. By providing a realistic description of water under different thermodynamic conditions and environments, these simulations yield unique, molecular-level insights that can guide the design and optimization of energy-efficient water harvesting materials. Molecule ; Hydrogen bond ; Metal-organic framework ; Adsorption ; Chemical physics ; Chemistry ; Nanotechnology ; Bromide ; Materials science ; Inorganic chemistry ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Self-Assembly in Materials ; Machine Learning in Materials Science
Authors: Tung Nguyen | Ahmad Arabi Shamsabadi | Mona Bavarian
Source: Digital Chemical Engineering (article, 2023-01-26)
Field: Chemistry — Analytical Chemistry

Coupling ATR-FTIR spectroscopy with multivariate analysis for polymers manufacturing and control of polymers’ molecular weight Acrylate-based polymers are commonly used in the chemical industry. Consistent manufacturing of these polymers with the help of Process Analytical Technology (PAT) is very desirable. The capability of monitoring polymers’ molecular weight in real-time reduces operation time and eliminates the frequent samplings needed for quality control. Herein, molecular weight (Mw) of glycidyl methacrylate-co-methyl methacrylate (GMA-co-MMA) copolymer was monitored in real-time using mid-infrared ATR-FTIR spectroscopy. The Principal Component Analysis (PCA) and Partial Least Square (PLS) models were then utilized to examine, improve the latent space, and select high-quality spectra. We show that acquiring highly correlated spectra enhances the robustness of the regression model. The developed models demonstrate a satisfied R2 correlation up to ∼87%. This study suggests the potential of robust data-driven techniques for the development of predictive Mw analytics tools. Polymer ; Principal component analysis ; Fourier transform infrared spectroscopy ; Robustness (evolution) ; Methacrylate ; Glycidyl methacrylate ; Materials science ; Copolymer ; Infrared spectroscopy ; Spectroscopy ; Analytical Chemistry (journal) ; Biological system ; Computer science ; Chemical engineering ; Chemistry ; Organic chemistry ; Artificial intelligence ; Composite material ; Engineering Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Fault Detection and Control Systems
Authors: Jian Hui | Qingyun Hu | Hongjian Yuan | Ruiqian Shi | Xiang Huang | Yuanyuan Wu | Yang Ren | Zhan Zhang | Hong Wang
Source: Small (article, 2023-11-30)
Field: Materials Science — Materials Chemistry

High‐Throughput Study of Amorphous Stability and Optical Properties of Superlattice‐Like Ge–Sb–Te Thin Films A high-throughput ion beam sputtering system is used to synthesize compositional gradient superlattice-like (SLL) thin film libraries of Ge-Sb-Te alloys over the entire phase diagram. The optical properties and structural evolution of the Ge-Sb-Te combinatorial SLL thin film are investigated. A systematic screening over the annealing temperature, annealing time, and modulation period has elucidated the critical factors that affect the stability of the metastable phase and optical properties. It is found that amorphous stability and optical constant are highly dependent on the modulation period and chemical composition of the thin film. This data-driven approach offers new perspectives for accelerating the development of new materials with excellent optical and amorphous stability and for exploring their mechanisms, by greatly expanding the dataset of Ge-Sb-Te alloys with SLL structures through high-throughput experiments. Superlattice ; Materials science ; Thin film ; Amorphous solid ; Annealing (glass) ; Metastability ; Sputtering ; Optoelectronics ; Chemical engineering ; Nanotechnology ; Crystallography ; Composite material ; Chemistry ; Organic chemistry Phase-change materials and chalcogenides ; Glass properties and applications ; Nonlinear Optical Materials Studies
Authors: Siddhant M. Lambor | Sashank Kasiraju | Dionisios G. Vlachos
Source: Journal of Chemical Information and Modeling (article, 2023-07-12)
Field: Materials Science — Materials Chemistry

CKineticsDB─An Extensible and FAIR Data Management Framework and Datahub for Multiscale Modeling in Heterogeneous Catalysis A great advantage of computational research is its reproducibility and reusability. However, an enormous amount of computational research data in heterogeneous catalysis is barricaded due to logistical limitations. Sufficient provenance and characterization of data and computational environment, with uniform organization and easy accessibility, can allow the development of software tools for integration across the multiscale modeling workflow. Here, we develop the Chemical Kinetics Database, CKineticsDB, a state-of-the-art datahub for multiscale modeling, designed to be compliant with the FAIR guiding principles for scientific data management. CKineticsDB utilizes a MongoDB back-end for extensibility and adaptation to varying data formats, with a referencing-based data model to reduce redundancy in storage. We have developed a Python software program for data processing operations and with built-in features to extract data for common applications. CKineticsDB evaluates the incoming data for quality and uniformity, retains curated information from simulations, enables accurate regeneration of publication results, optimizes storage, and allows the selective retrieval of files based on domain-relevant catalyst and simulation parameters. CKineticsDB provides data from multiple scales of theory (ab initio calculations, thermochemistry, and microkinetic models) to accelerate the development of new reaction pathways, kinetic analysis of reaction mechanisms, and catalysis discovery, along with several data-driven applications. Computer science ; Workflow ; Python (programming language) ; Data management ; Reusability ; Extensibility ; Software ; Data mining ; Distributed computing ; Computational science ; Database ; Programming language Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Machine Learning in Materials Science
Authors: Maryam Sadi | Mansooreh Soleimani
Source: Journal of Water Process Engineering (article, 2023-08-30)
Field: Chemistry — Inorganic Chemistry

Development of artificial intelligence-based models for prediction of vanadium adsorption onto activated carbon nanocomposites Vanadium ; Adsorption ; Activated carbon ; Adaptive neuro fuzzy inference system ; Materials science ; Computer science ; Fuzzy logic ; Biological system ; Artificial intelligence ; Chemistry ; Fuzzy control system ; Metallurgy ; Organic chemistry Vanadium and Halogenation Chemistry ; Corrosion Behavior and Inhibition ; Fluoride Effects and Removal
Authors: Michael Kellner | Camelia Schulz | Alexander Kauffmann | Martin Heilmaier | Britta Nestler
Source: Crystals (article, 2023-07-01)
Field: Materials Science — Materials Chemistry

Phase-Field Simulation of the Microstructure Evolution in the Eutectic Alloy NiAl-31Cr-3Mo The directionally solidified eutectic alloy NiAl-(Cr,Mo) is a promising candidate for structural applications at high temperatures, due to its increased creep resistance compared to its single phase B2ordered NiAl counterpart. This system yields an eutectic trough connecting the invariant reactions of the ternary alloys NiAl-Cr and NiAl-Mo. During directional solidification (DS) along this trough the evolved microstructures of the two-phase eutectic is changing from fibrous to lamellar and back to fibrous morphology while increasing and decreasing the amounts of Mo and Cr, respectively. To investigate these effects in the morphology, the phase-field method has proven to be predestined in the last decades. However, as the modeling of quaternary systems is challenging for the simulation with a grand potential based phase-field model, the focus of this work is on the generation of a material model for one defined compound namely NiAl-31Cr-3Mo. The modeling is validated by investigating the microstructure evolution in two- and three-dimensional simulations of the DS process for two different growth velocities and by investigating their undercooling spacing relationships. The evolving microstructures obtained from three-dimensional large-scale simulations are presented and validated with corresponding micrographs from scanning electron microscopy (SEM) of directionally solidified samples with the same growth velocities. The simulation results show the theoretically expected behaviors and are in qualitative and quantitative accordance with DS experiments. The study of NiAl-31Cr-3Mo serves as the basis for a comprehensive data-driven analysis of microstructure properties and system quantities of the entire quaternary material NiAl-(Cr,Mo). With this, an accelerated design of advanced materials is promoted. Nial ; Eutectic system ; Microstructure ; Materials science ; Directional solidification ; Lamellar structure ; Alloy ; Supercooling ; Phase field models ; Phase (matter) ; Metallurgy ; Thermodynamics ; Intermetallic ; Chemistry Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Intermetallics and Advanced Alloy Properties
Authors: Gean Bezerra da Costa | David Fernandes | Germano Véras | Paulo Henrique Gonçalves Dias Diniz | Amanda Duarte Gondim
Source: Journal of the American Oil Chemists Society (article, 2023-09-12)
Field: Chemistry — Analytical Chemistry

Combining <scp>NIR</scp> spectroscopy with <scp>DD‐SIMCA</scp> for authentication and <scp>iSPA‐PLS‐DA</scp> for discrimination of ethyl route and oil feedstocks of biodiesels in biodiesel/diesel blends Abstract The main biofuels produced on an industrial large scale are biodiesel and ethanol, which are the most economically viable and widely implemented solutions to replace conventional fossil fuels from a greener and more sustainable perspective. In such a scenario, there is an opportunity to produce fully renewable biodiesel using ethanol instead of methanol, which is mainly derived from fossil resources. In this paper, near‐infrared (NIR) spectroscopy was used to discriminate biodiesel/diesel (B7) blends regarding the synthesis route and oil feedstock of biodiesels simultaneously. Data‐Driven Soft Independent Modeling of Class Analogy (DD‐SIMCA) authenticated correctly all ethyl B7 (target) samples into the acceptance area, while rejected all non‐target samples, implying in an efficiency of 100%. Additionally, Partial Least Squares‐Discriminant Analysis coupled with interval selection by the Successive Projections Algorithm (iSPA‐PLS‐DA) discriminated all ethyl B7 samples correctly, considering cottonseed, sunflower, and soybean as oil feedstocks. Moreover, only one ethyl cottonseed B7 sample was incorrectly discriminated when methyl B7 samples from the same three oil feedstocks were included in the model. As advantages, the proposed analytical methodology contributes to the United Nations' Sustainable Development Goal (SDG) #7 (affordable and clean energy) as well as aligns with the principles of Green Analytical Chemistry. Biodiesel ; Diesel fuel ; Renewable energy ; Biofuel ; Pulp and paper industry ; Cottonseed ; Raw material ; Ethyl acetate ; Fossil fuel ; Cottonseed oil ; Sunflower oil ; Soybean oil ; Chemistry ; Environmental science ; Biotechnology ; Mathematics ; Process engineering ; Waste management ; Engineering ; Food science ; Chromatography ; Organic chemistry ; Biology Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Fault Detection and Control Systems