jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Astrid Tarleton | Jorge C. Garcia-Alvarez | Anah Wynn | Cade Awbrey | Tomas Roberts | Samer Gozem
Source: The Journal of Physical Chemistry A (article, 2022-01-11)
Field: Chemistry — Physical and Theoretical Chemistry

OS100: A Benchmark Set of 100 Digitized UV–Visible Spectra and Derived Experimental Oscillator Strengths Excited-state quantum chemical calculations usually report excitation energies and oscillator strengths, <i>f</i>, for each electronic transition. On the other hand, UV-visible spectrophotometric experiments measure energy-dependent molar extinction/attenuation coefficients, ε(<i>v</i>), that give absorption band line shapes when plotted. ε(<i>v</i>) and <i>f</i> are related, but this relation is complicated by broadening and solvation effects. We fitted and integrated 100 experimental UV-visible spectra to obtain 164 <i>f</i><sub>exp</sub> values for absorption bands appearing in these spectra. The 100 UV-visible spectra belong to solvated organic molecules ranging in size from 6-34 atoms. We estimated uncertainties in the fitting to indicate confidence level in the reported <i>f</i><sub>exp</sub> values. The corresponding computed oscillator strengths (<i>f</i><sub>comp</sub>) were obtained with time-dependent density functional theory and a polarizable continuum solvent model. By expressing experimental and computed absorption strengths using a common quantity, we directly compared <i>f</i><sub>comp</sub> and <i>f</i><sub>exp</sub>. Although <i>f</i><sub>comp</sub> and <i>f</i><sub>exp</sub> are well correlated (linear regression <i>R</i><sup>2</sup> = 0.921), <i>f</i><sub>comp</sub> in most cases overestimated <i>f</i><sub>exp</sub> (regression slope = 1.34). The agreement between absolute <i>f</i><sub>comp</sub> and <i>f</i><sub>exp</sub> values was substantially improved by accounting for a solvent refractive index factor, as suggested in some derivations in the literature. The 100 digitized UV-visible spectra are included as plain text files in the Supporting Information to aid in benchmarking computational or machine learning methods that aim to simulate realistic UV-visible absorption spectra. Spectral line ; Absorption spectroscopy ; Solvation ; Absorption (acoustics) ; Excited state ; Polarizable continuum model ; Chemistry ; Polarizability ; Atomic physics ; Visible spectrum ; Molecular physics ; Analytical Chemistry (journal) ; Materials science ; Molecule ; Optics ; Physics ; Quantum mechanics ; Optoelectronics Photochemistry and Electron Transfer Studies ; Free Radicals and Antioxidants ; Spectroscopy and Quantum Chemical Studies
Authors: Felix Glang | Moritz Fabian | Alexander German | Katrin M. Khakzar | Angelika Mennecke | Andrzej Liebert | Kai Herz | Patrick Liebig | Burkhard S. Kasper | Manuel Schmidt | Enrique Zuazua | Armin M. Nagel | Frederik B. Laun | Arnd Dörfler | Klaus Scheffler | Moritz Zaiß
Source: NMR in Biomedicine (article, 2022-01-24)
Field: Materials Science — Materials Chemistry

Linear projection‐based chemical exchange saturation transfer parameter estimation Isolated evaluation of multiparametric in vivo chemical exchange saturation transfer (CEST) MRI often requires complex computational processing for both correction of B<sub>0</sub> and B<sub>1</sub> inhomogeneity and contrast generation. For that, sufficiently densely sampled Z-spectra need to be acquired. The list of acquired frequency offsets largely determines the total CEST acquisition time, while potentially representing redundant information. In this work, a linear projection-based multiparametric CEST evaluation method is introduced that offers fast B<sub>0</sub> and B<sub>1</sub> inhomogeneity correction, contrast generation and feature selection for CEST data, enabling reduction of the overall measurement time. To that end, CEST data acquired at 7 T in six healthy subjects and in one brain tumor patient were conventionally evaluated by interpolation-based inhomogeneity correction and Lorentzian curve fitting. Linear regression was used to obtain coefficient vectors that directly map uncorrected data to corrected Lorentzian target parameters. L1-regularization was applied to find subsets of the originally acquired CEST measurements that still allow for such a linear projection mapping. The linear projection method allows fast and interpretable mapping from acquired raw data to contrast parameters of interest, generalizing from healthy subject training data to unseen healthy test data and to the tumor patient dataset. The L1-regularization method shows that a fraction of the acquired CEST measurements is sufficient to preserve tissue contrasts, offering up to a 2.8-fold reduction of scan time. Similar observations as for the 7-T data can be made for data from a clinical 3-T scanner. Being a fast and interpretable computation step, the proposed method is complementary to neural networks that have recently been employed for similar purposes. The scan time acceleration offered by the L1-regularization ("CEST-LASSO") constitutes a step towards better applicability of multiparametric CEST protocols in a clinical context. Projection (relational algebra) ; Linear regression ; Regularization (linguistics) ; Computer science ; Contrast (vision) ; Linear interpolation ; Algorithm ; Pattern recognition (psychology) ; Mathematics ; Artificial intelligence ; Nuclear magnetic resonance ; Physics ; Machine learning Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; MRI in cancer diagnosis
Authors: Kan Hatakeyama‐Sato | Momoka Umeki | Hiroki Adachi | Naoaki Kuwata | Gen Hasegawa | Kenichi Oyaizu
Source: npj Computational Materials (article, 2022-08-17)
Field: Materials Science — Materials Chemistry

Exploration of organic superionic glassy conductors by process and materials informatics with lossless graph database Abstract Data-driven material exploration is a ground-breaking research style; however, daily experimental results are difficult to record, analyze, and share. We report a data platform that losslessly describes the relationships of structures, properties, and processes as graphs in electronic laboratory notebooks. As a model project, organic superionic glassy conductors were explored by recording over 500 different experiments. Automated data analysis revealed the essential factors for a remarkable room temperature ionic conductivity of 10 −4 –10 −3 S cm −1 and a Li + transference number of around 0.8. In contrast to previous materials research, everyone can access all the experimental results, including graphs, raw measurement data, and data processing systems, at a public repository. Direct data sharing will improve scientific communication and accelerate integration of material knowledge. Lossless compression ; Computer science ; Raw data ; Graph ; Informatics ; Materials informatics ; Electrical conductor ; Process (computing) ; Database ; Materials science ; Theoretical computer science ; Artificial intelligence ; Data compression ; Electrical engineering ; Engineering Machine Learning in Materials Science ; Ionic liquids properties and applications ; Conducting polymers and applications
Authors: Karin Ratzenböck | Mir Mehraj Ud Din | Susanne M. Fischer | Ema Žagar | David Pahovnik | A. Daniel Boese | Daniel Rettenwander | Christian Slugovc
Source: Chemical Science (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Water as a monomer: synthesis of an aliphatic polyethersulfone from divinyl sulfone and water Using water as a monomer in polymerization reactions presents a unique and exquisite strategy towards more sustainable chemistry. Herein, the feasibility thereof is demonstrated by the introduction of the oxa-Michael polyaddition of water and divinyl sulfone. Upon nucleophilic or base catalysis, the corresponding aliphatic polyethersulfone is obtained in an interfacial polymerization at room temperature in high yield (>97%) within an hour. The polyethersulfone is characterized by relatively high molar mass averages and a dispersity around 2.5. The polymer was tested as a solid polymer electrolyte with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) as the salt. Free-standing amorphous membranes were prepared by a melt process in a solvent-free manner. The polymer electrolyte containing 15 wt% LiTFSI featured an oxidative stability of up to 5.5 V <i>vs.</i> Li/Li<sup>+</sup> at 45 °C and a conductivity of 1.45 × 10<sup>-8</sup> S cm<sup>-1</sup> at room temperature. Sulfone ; Monomer ; Organic chemistry ; Chemistry ; Polymer chemistry ; Polymer Chemical Synthesis and Reactions ; Synthetic Organic Chemistry Methods ; Sulfur-Based Synthesis Techniques
Authors: Meixiang Gao | Meng Lu | Xia Zhang | Zhenhui Luo | Jiaqi Xiao
Source: Polymers (article, 2022-06-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Application of Fiber Biochar–MOF Matrix Composites in Electrochemical Energy Storage Fiber biochar-metal organic framework (MOF) composites were successfully prepared by three different biochar preparation methods, namely, the ionic liquid method, the pyrolysis method, and the direct composite method. The effects of the different preparation methods of fiber biochar on the physical and chemical properties of the biochar-MOF composites showed that the composite prepared by the ionic liquid method with the Zeolite-type imidazolate skeleton -67 (ZIF-67) composite after high temperature treatment exhibited a better microstructure. Electrochemical tests showed that it had good specific capacity, a fast charge diffusion rate, and a relatively good electrochemical performance. The maximum specific capacity of the composite was 63.54 F/g when the current density was 0.01 A/g in 1 mol/L KCl solution. This work explored the preparation methods of fiber biochar-MOF composites and their application in the electrochemical field and detailed the relationship between the preparation methods of the composites and the electrochemical properties of the electrode materials. Biochar ; Materials science ; Electrochemical energy storage ; Composite material ; Energy storage ; Electrochemistry ; Matrix (chemical analysis) ; Fiber ; Chemical engineering ; Supercapacitor ; Chemistry ; Pyrolysis ; Electrode Supercapacitor Materials and Fabrication ; Advanced Battery Materials and Technologies ; Advanced Battery Technologies Research
Authors: Patricia Poths | Anastassia N. Alexandrova
Source: The Journal of Physical Chemistry Letters (review, 2022-05-10)
Field: Materials Science — Materials Chemistry

Theoretical Perspective on <i>Operando</i> Spectroscopy of Fluxional Nanocatalysts Improvements in <i>operando</i> spectroscopy have enabled the catalysis community to investigate the dynamic nature of catalysts under operating conditions with increasing detail. Still, the highly dynamic nature of some catalysts, such as fluxional supported subnano clusters, presents a formidable challenge even for the most state-of-the-art techniques. The reason is that such fluxional catalytic interfaces contain a variety of thermally accessible states. <i>Operando</i> spectroscopies used in catalysis generally fall into two categories: ensemble-based techniques, which provide spectra containing the signals of the entire ensemble of states of the catalyst and are not necessarily dominated by the most active species, and localized techniques, which provide atomistic-level information about the dynamics of active sites in a very small area, which might not include the most active species. Combining many different kinds of techniques can provide detailed insight; however, we propose that effective utilization of specific computational techniques and approaches within the fluxionality paradigm can fill the gap and enable atomistic characterization of the most relevant catalytic sites. Nanomaterial-based catalyst ; Catalysis ; Characterization (materials science) ; Spectroscopy ; Nanotechnology ; Perspective (graphical) ; Molecular dynamics ; Chemical physics ; Chemistry ; Biochemical engineering ; Materials science ; Computer science ; Computational chemistry ; Physics ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Nicholas M. Twyman | Aron Walsh | Tonio Buonassisi
Source: Chemistry of Materials (article, 2022-03-02)
Field: Materials Science — Materials Chemistry

Environmental Stability of Crystals: A Greedy Screening Discovering materials that are environmentally stable and also exhibit the necessary collection of properties required for a particular application is a perennial challenge in materials science. Herein, we present an algorithm to rapidly screen materials for their thermodynamic stability in a given environment, using a greedy approach. The performance was tested against the standard energy above the hull stability metric for inert conditions. Using data of 126 320 crystals, the greedy algorithm was shown to estimate the driving force for decomposition with a mean absolute error of 39.5 meV/atom, giving it sufficient resolution to identify stable materials. To demonstrate the utility outside of a vacuum, the in-oxygen stability of 39 654 materials was tested. The enthalpy of oxidation was found to be largely exothermic. Further analysis showed that 1438 of these materials fall into the range required for self-passivation based on the Pilling-Bedworth ratio. Stability (learning theory) ; Metric (unit) ; Exothermic reaction ; Passivation ; Materials science ; Enthalpy ; Decomposition ; Thermodynamics ; Inert ; Chemistry ; Computer science ; Nanotechnology ; Physics ; Organic chemistry Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Nuclear Materials and Properties
Authors: Amina Laouid | Amine Alaoui‐Belghiti | K. Wiśniewski | Abdеlowahеd Hajjaji | B. Sahraoui | Anna Zawadzka
Source: Environmental Science and Pollution Research (article, 2022-10-03)
Field: Materials Science — Materials Chemistry

Generation of red light with intense photoluminescence assisted by Forster resonance energy transfer from Znq2 and DCM thin films In this work, a novel experimental investigation of photoluminescence properties of Znq<sub>2</sub> thin films co-doped with different concentrations of DCM were performed. The thin films were successfully deposited on glass substrates with different compositions, under high vacuum, by using the vacuum evaporation technique. For all compositions, the photoluminescence was measured at room temperature and also at low temperature in a wide range from 77 to 300 K with a step of 25 K in a high vacuum. The lifetime of the sample studied in real time was also measured using the decay time technique. The results obtained confirm that the doping influences the intensity of the DCM photoluminescence and also shows a complete energy transfer occurred from Znq<sub>2</sub> to DCM which may have shifted the photoluminescence peak from Znq<sub>2</sub> to the orange wavelength region which is related to DCM. The lifetime of the sample studied in real time was about 4.47 ns for Znq<sub>2</sub> and while all the other samples showed two decay time components. As a result, the doping influences the optical properties of Znq<sub>2</sub> and makes it a potential candidate for optoelectronic applications. Photoluminescence ; Energy transfer ; Förster resonance energy transfer ; Ecotoxicology ; Materials science ; Resonance (particle physics) ; Energy (signal processing) ; Optoelectronics ; Optics ; Chemistry ; Physics ; Atomic physics ; Fluorescence ; Environmental chemistry ; Quantum mechanics Quantum Dots Synthesis And Properties ; Organic Light-Emitting Diodes Research ; Luminescence and Fluorescent Materials
Authors: Daniel Schwalbe‐Koda | Omar A. Santiago-Reyes | Avelino Corma | Yuriy Román‐Leshkov | Manuel Moliner | Rafael Gómez‐Bombarelli
Source: Chemistry of Materials (article, 2022-06-14)
Field: Chemistry — Inorganic Chemistry

Repurposing Templates for Zeolite Synthesis from Simulations and Data Mining Zeolites span a large variety of microporous crystal structures, making them useful materials for catalysis and separations. However, controlling phase competition in their synthesis often requires organic structure-directing agents (OSDAs) to selectively crystallize the desired topologies. Whereas computational design of OSDAs can help in selecting adequate candidates for zeolite synthesis, machine-generated templates are often complex or expensive. In this work, we use shape and binding metrics to propose templates for over 100 zeolites and to rationalize dual-OSDA approaches. Starting from OSDAs from the literature, promising templates were selected for zeolites ranging from clathrasil frameworks to extra large-pore structures. Selectivity maps derived from phase competition metrics show that small- and medium-pore zeolites tend to be more shape-selective toward their templates than their large-pore counterparts. Finally, shape and volume descriptors allow identification of OSDAs that may act as synergistic pore-fillers for different cavities of zeolites. The application of this theory is demonstrated for the case of the KFI zeolite, which may be synthesized using tetraethylammonium and OSDAs repurposed from high-silica LTA synthesis as dual OSDAs. This work may help in the discovery of new synthesis routes for known zeolites using shape descriptors and repurposed OSDAs. Template ; Zeolite ; Microporous material ; Materials science ; Dual (grammatical number) ; Nanotechnology ; Template method pattern ; Computer science ; Chemistry ; Catalysis ; Organic chemistry ; Composite material Zeolite Catalysis and Synthesis ; Polyoxometalates: Synthesis and Applications ; Mesoporous Materials and Catalysis
Authors: Nova Yuliasari | Alfan Wijaya | Risfidian Mohadi | Elfita Elfita | Aldes Lesbani
Source: BULLETIN OF CHEMICAL REACTION ENGINEERING AND CATALYSIS (article, 2022-02-22)
Field: Materials Science — Materials Chemistry

Photocatalytic Degradation of Malachite Green by Layered Double Hydroxide Based Composites Studies of LDH materials to be applied as photocatalyst for dye pollutant degradation have been developed. These interesting efforts are inseparable from the investigation of degradation performance and competitive synthetic methods. Composites based on Zn/Al and Mg/Al layered double hydroxides (LDHs) with ZnO and TiO2 were prepared by coprecipitation-impregnation method following by calcination at 300 °C to forms Zn/Al-ZnO, Mg/Al-ZnO, Zn/Al-TiO2, and Mg/Al-TiO2. Composites were characterized by XRD, FTIR, SEM and UV-DRS. Photodegradation of malachite green (MG) was carried out, after optimization of pH, catalyst loading and contact time in batch system under UV irradiation. XRD and spectroscopic data shows composites were successfully formed indicated by formation of both pristine materials. Degradation of malachite green showed that composites as photocatalyst have higher catalytic activity than pristine LDHs. LDH-ZnO composite have better activity, energy band gap and degradation reusability than LDH-TiO2. The Zn/Al-ZnO and Zn/Al-TiO2 composites degraded 97.1% and 96.3% MG, whereas the Mg/Al-ZnO and Mg/Al-TiO2 composites were able to degrade 99.8% and 98.6% MG, respectively. Copyright © 2022 by Authors, Published by BCREC Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0). Malachite green ; Photocatalysis ; Photodegradation ; Layered double hydroxides ; Degradation (telecommunications) ; Hydroxide ; Materials science ; Coprecipitation ; Calcination ; Catalysis ; Composite number ; Composite material ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Chemical engineering ; Chemistry ; Adsorption ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Advanced Photocatalysis Techniques ; Magnesium Oxide Properties and Applications
Authors: Inês M. F. Cardoso | Rita M. F. Cardoso | Luís Pinto da Silva | Joaquim C. G. Esteves da Silva
Source: Nanomaterials (article, 2022-06-20)
Field: Materials Science — Materials Chemistry

UV-Based Advanced Oxidation Processes of Remazol Brilliant Blue R Dye Catalyzed by Carbon Dots UV-based advanced oxidation processes (AOPs) (UV/H<sub>2</sub>O<sub>2</sub> and UV/S<sub>2</sub>O<sub>8</sub><sup>2-</sup>) with a titanium(IV)-doped carbon dot, TiP-CD, as a catalyst were developed for the decomposition of Remazol Brilliant Blue R (Reactive Blue 19), an anthraquinone textile dye (at T = 25 °C and pH = 7). The Ti-CD, with marked catalytic UV properties, was successfully synthesized by the one-pot hydrothermal procedure, using L-cysteine as carbon precursor, ethylenediamine as nitrogen source, PEG (polyethylene glycol) as a capping agent, and titanium(IV) isopropoxide (precursor of TiO<sub>2</sub> doping). Contrary to azo dyes (methyl orange, orange II sodium salt, and reactive black 5), which achieved complete degradation in a time interval less than 30 min in the developed AOP systems (UV/H<sub>2</sub>O<sub>2</sub>, UV/S<sub>2</sub>O<sub>8</sub><sup>2-</sup>, and UV/TiO<sub>2</sub>), the RBB-R showed relatively low degradation rates and low discoloration rate constants. In the presence of the catalyzer, the reaction rate significantly increased, and the pseudo-first-order rate constants for the RBB-R discoloration were UV/3.0 mM H<sub>2</sub>O<sub>2</sub>/TIP-CD-0.0330 min<sup>-1</sup> and UV/1.02 mM S<sub>2</sub>O<sub>8</sub><sup>2-</sup>/TIP-CD-0.0345 min<sup>-1</sup>. Catalysis ; Nuclear chemistry ; Ethylenediamine ; Photocatalysis ; Chemistry ; Polyethylene glycol ; Anthraquinone ; Orange G ; Reaction rate constant ; Reagent ; Materials science ; Inorganic chemistry ; Kinetics ; Organic chemistry Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques
Authors: Ishant Khurana | Jonatan D. Albarracin-Caballero | Arthur J. Shih
Source: Journal of Catalysis (article, 2022-08-17)
Field: Materials Science — Materials Chemistry

Identification and quantification of multinuclear Cu active sites derived from monomeric Cu moieties for dry NO oxidation over Cu-SSZ-13 Chemistry ; Monomer ; Catalysis ; Zeolite ; Kinetics ; Inorganic chemistry ; Carbon monoxide ; Copper ; Redox ; Fourier transform infrared spectroscopy ; Diffusion ; Organic chemistry ; Polymer ; Chemical engineering Catalytic Processes in Materials Science ; Nanocluster Synthesis and Applications ; Nanomaterials for catalytic reactions
Authors: Chinonso Ugwumadu | K. Nepal | Rajendra Thapa | Yoon Gyu Lee | Yahya Al-Majali | Jason Trembly | D. A. Drabold
Source: Carbon Trends (article, 2022-12-13)
Field: Chemistry — Organic Chemistry

Simulation of multi-shell fullerenes using Machine-Learning Gaussian Approximation Potential Multi-shell fullerenes ”buckyonions” were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potential within the Gaussian Approximation Potential (GAP) Framework [Volker L. Deringer and Gábor Csányi, Phys. Rev. B 95, 094203 (2017)]. Fullerenes formed from seven different system sizes, ranging from 60 ∼ 3774 atoms, were considered. The buckyonions are formed by clustering and layering starting from the outermost shell and proceeding inward. Inter-shell cohesion is partly due to interaction between delocalized π electrons protruding into the gallery. The energies of the models were validated ex post facto using density functional codes, VASP and SIESTA, revealing an energy difference within the range of 0.02 - 0.08 eV/atom after conjugate gradient energy convergence of the models was achieved with both methods. Delocalized electron ; Density functional theory ; Fullerene ; Gaussian ; Shell (structure) ; Valence electron ; Cluster analysis ; Atom (system on chip) ; Molecular physics ; Range (aeronautics) ; Electron ; Materials science ; Atomic physics ; Statistical physics ; Physics ; Computational chemistry ; Chemistry ; Machine learning ; Computer science ; Quantum mechanics Fullerene Chemistry and Applications ; Machine Learning in Materials Science ; Boron and Carbon Nanomaterials Research