jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yousef Mohammed Alanazi | Chun‐Yang Yin | Abdullah Al Ragib | Mohanad El‐Harbawi | Magaret Sivapragasam
Source: Applied Sciences (article, 2024-10-21)
Field: Materials Science — Biomaterials

Life Cycle Assessment of Extraction of Cellulose from Date Palm Biomass Using Natural Deep Eutectic Solvent (NaDES) via Microwave-Assisted Process This study investigates the extraction of cellulose from Saudi Arabia-based date palm biomass utilizing a natural deep eutectic solvent (NaDES) integrated with a microwave-assisted process. A comprehensive life cycle assessment (LCA) was conducted in accordance with the ISO 14040 standard, encompassing four key stages: goal and scope definition, life cycle inventory analysis (LCI), life cycle impact assessment (LCIA) and interpretation. The analysis was confined to a gate-to-gate boundary in which two impact assessment methods, namely, ReCiPe Midpoint (H) 2016 and ILCD 2011 Midpoint, were used to assess the environmental impacts. The OpenLCA software (version 2.1.1) with the European Life Cycle Database 3.2 (ELCD 3.2) was used in the study. The ReCiPe method identified impact categories such as fossil resource scarcity, terrestrial ecotoxicity, freshwater ecotoxicity, water consumption, human carcinogenic toxicity and marine ecotoxicity. Conversely, the ILCD method identified freshwater ecotoxicity, water resource depletion, mineral, fossil and resource depletion, human toxicity and cancer effects. The results indicate that freshwater ecotoxicity presents the most substantial environmental impact across both assessment methods, surpassing other categories. Fossil resource scarcity, even though originally appearing impactful, demonstrated a relatively lower normalized score compared to freshwater ecotoxicity. Terrestrial ecotoxicity and water consumption were found to be negligible in their impact. Our findings provide important insights into sustainable material science and waste management, affording potential applications for biomass utilization in the Gulf region. Deep eutectic solvent ; Pulp and paper industry ; Biomass (ecology) ; Cellulose ; Environmental science ; Chemistry ; Waste management ; Eutectic system ; Agronomy ; Engineering ; Biology ; Organic chemistry Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies ; Date Palm Research Studies
Authors: Ke‐Lan Xu | Yuheng Wang | Xirui Wang | Pan Hu | Bo‐Wen Pan | Wenjing Zhang | Zi‐Yue Chen | Ying Zhou | Xiong‐Li Liu
Source: Chinese Journal of Chemistry (article, 2024-03-01)
Field: Chemistry — Organic Chemistry

Chiral <scp>Phenol‐2NO</scp> Ligand Cooperation with Achiral Organic Base in the Zn(<scp>II</scp>)‐Catalyzed Asymmetric Alkylation Reaction of Indoles Comprehensive Summary The privileged C 2 ‐symmetric rigid phenol‐type ligand is more attractive but challenging in asymmetric catalysis. Herein, we designed and synthesized a class of rigid‐featured chiral tridentate Phenol‐2NO ligands, that incorporate the advantages of both the phenol skeleton and pyrroloimidazolone‐based N ‐oxide moiety, from readily available L ‐prolinamides in operationally simple two steps and up to 44% overall yield. More importantly, using an achiral quinoline derivative as an additive, the newly developed Phenol‐2NO ligand could serve as the anioic ligand upon deprotonative activation to coordinate to Zn(II) to form a highly enantioselective catalyst for the asymmetric Michael‐type Friedel‐Crafts alkylation reaction of indoles with 2,3‐dioxopyrrolidines. Excellent yields (up to 90%) and high enantioselectivities (up to 99% ee) are obtained for a wide range of substrates under mild conditions. Experiments and DFT calculations revealed the reaction mechanism and the origins of the enantioselectivity. This also represented the first activation of phenol‐type ligand/metal complex by an achiral organic base as the additive in asymmetric catalysis. Chemistry ; Moiety ; Ligand (biochemistry) ; Phenol ; Alkylation ; Enantioselective synthesis ; Catalysis ; Combinatorial chemistry ; Quinoline ; Yield (engineering) ; Stereochemistry ; Organic chemistry ; Medicinal chemistry Asymmetric Synthesis and Catalysis ; Synthesis and Catalytic Reactions ; Catalytic C–H Functionalization Methods
Authors: Jiyu Cui | Zhensong Qiu | Zhenglu Yang | Anye Jin | Xili Cui | Lifeng Yang | Huabin Xing
Source: Angewandte Chemie International Edition (article, 2024-04-06)
Field: Chemistry — Inorganic Chemistry

One‐Step Butadiene Purification in a Sulfonate‐Functionalized Metal–Organic Framework through Synergistic Separation Mechanism Porous materials that could recognize specific molecules from complex mixtures are of great potential in improving the current energy-intensive multistep separation processes. However, due to the highly similar structures and properties of the mixtures, the design of desired porous materials remains challenging. Herein, a sulfonate-functionalized metal-organic framework ZU-609 with suitable pore size and pore chemistry is designed for 1,3-butadiene (C<sub>4</sub>H<sub>6</sub>) purification from complex C4 mixtures. The sulfonate anions decorated in the channel achieve selective recognition of C<sub>4</sub>H<sub>6</sub> from other C4 olefins with subtle polarity differences through C-H⋅⋅⋅O-S interactions, affording recorded C<sub>4</sub>H<sub>6</sub>/trans-2-C<sub>4</sub>H<sub>8</sub> selectivity (4.4). Meanwhile, the shrunken mouth of the channel with a suitable pore size (4.6 Å) exhibits exclusion effect to the larger molecules cis-2-C<sub>4</sub>H<sub>8</sub>, iso-C<sub>4</sub>H<sub>8</sub>, n-C<sub>4</sub>H<sub>10</sub> and iso-C<sub>4</sub>H<sub>10</sub>. Benefiting from the moderate C4 olefins binding affinity exhibited by sulfonate anions, the adsorbed C<sub>4</sub>H<sub>6</sub> could be easily regenerated near ambient conditions. Polymer-grade 1,3-butadiene (99.5 %) is firstly obtained from 7-component C4 mixtures via one adsorption-desorption cycle. The work demonstrates the great potential of synergistic recognition of size-sieving and thermodynamically equilibrium in dealing with complex mixtures. Sulfonate ; Adsorption ; Chemistry ; Selectivity ; Molecule ; Metal ; Desorption ; Chemical engineering ; Porosity ; Inorganic chemistry ; Organic chemistry ; Catalysis ; Sodium Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Tadashi Mori
Source: Angewandte Chemie International Edition (article, 2024-02-07)
Field: Chemistry — Organic Chemistry

Significance of Vibronic Coupling that Shapes Circularly Polarized Luminescence of Double Helicenes The circularly polarized luminescence (CPL) spectra of S- and X-shaped double helicenes exhibit distinct vibrational structures and overall shape variations. In this study, we conducted an in-depth investigation into the vibronic effects influencing the CPL spectra of two double helicenes, namely DPC and DNH. Employing state-of-the-art computations utilizing the FC-HT<sub>1</sub>|VH model at the CAM-B3LYP/def2-TZVP level, we unveiled the paramount impact of Franck-Condon (FC), Herzberg-Teller (HT), and Duschinsky effects on their chiroptical responses. Our research underscores the pivotal role of structural deformations associated with the S<sub>1</sub>-to-S<sub>0</sub> electronic transition in molding CPL spectra and wavelength-dependent dissymmetry (g) factor values, as well as the significance of HT effects in shaping and enhancing CPL responses. This extensive investigation not only advances our comprehension of the vibronic characteristics in configurationally distinct double helicenes but also offers valuable insights for the design of chiral molecules featuring controllable or finely-tunable CPL responses. Luminescence ; Vibronic coupling ; Coupling (piping) ; Physics ; Molecular physics ; Optics ; Atomic physics ; Materials science ; Excited state Synthesis and Properties of Aromatic Compounds ; Fullerene Chemistry and Applications ; Luminescence and Fluorescent Materials
Authors: Theresa Klett | Martin Schwer | Larissa N. Ernst | M. Engelhardt | Simon Jaag | Benedikt Masberg | Cornelius Knappe | Michael Lämmerhofer | Matthias Gehringer | Frank M. Boeckler
Source: Drug Design Development and Therapy (article, 2024-07-01)
Field: Chemistry — Organic Chemistry

Evaluation of a Covalent Library of Diverse Warheads (CovLib) Binding to JNK3, USP7, or p53 The screening and target evaluation of the CovLib revealed first interesting hits. The highly cysteine-reactive fragments VS004, SN001, SN006, and SN007 covalently modify several target proteins and showed distinct shifts in the melting temperatures up to +5.1 °C and -9.1 °C. Chemistry ; Covalent bond ; Solubility ; Combinatorial chemistry ; Alkylation ; Stereochemistry ; Biochemistry ; Organic chemistry Click Chemistry and Applications ; Ubiquitin and proteasome pathways ; Histone Deacetylase Inhibitors Research
Authors: Yannick Werle | Michael Kovermann
Source: Chemistry - A European Journal (review, 2024-10-28)
Field: Chemistry — Spectroscopy

Fluorine Labeling and <sup>19</sup>F NMR Spectroscopy to Study Biological Molecules and Molecular Complexes High-resolution nuclear magnetic resonance (NMR) spectroscopy represents a key methodology for studying biomolecules and their interplay with other molecules. Recent developments in labeling strategies have made it possible to incorporate fluorine into proteins and peptides reliably, with manageable efforts and, importantly, in a highly site-specific manner. Paired with its excellent NMR spectroscopic properties and absence in most biological systems, fluorine has enabled scientists to investigate a rather wide range of scientific objectives, including protein folding, protein dynamics and drug discovery. Furthermore, NMR spectroscopic experiments can be conducted in complex environments, such as cell lysate or directly inside living cells. This review presents selected studies demonstrating how <sup>19</sup>F NMR spectroscopic approaches enable to contribute to the understanding of biomolecular processes. Thereby the focus has been set to labeling strategies available and specific NMR experiments performed to answer the underlying scientific objective. Biomolecule ; Nuclear magnetic resonance spectroscopy ; Fluorine-19 NMR ; Chemistry ; Folding (DSP implementation) ; Small molecule ; Molecule ; Nanotechnology ; Chemical physics ; Materials science ; Biochemistry ; Organic chemistry ; Engineering Advanced NMR Techniques and Applications ; Advanced MRI Techniques and Applications ; Enzyme Structure and Function
Authors: Susana Ibáñez | Paula Salvà | Louise N. Dawe | Eduardo Peris
Source: Angewandte Chemie International Edition (article, 2024-01-05)
Field: Chemistry — Organic Chemistry

Guest‐Shuttling in a Nanosized Metallobox An iridium-conjoined long and narrow metallorectangle was obtained by combining a quinoxalinophenanthrophenazine-connected Janus-di-imidazolylidene ligand and pyrazine. The size and shape of this assembly together with the fused polyaromatic nature of its panels provides it with properties that are uncommon for other metallosupramolecular assemblies. For example, this nanosized 'slit-like' metallobox is able show very large binding affinities with planar organic molecules in such a way, that the cavity is asymmetrically occupied by the guest molecule. This unsymmetrical conformation leads to the existence of a large amplitude motion of these guests, which slide between the two sides of the cavity of the host, thus constituting rare examples of molecular shuttles. Janus ; Molecule ; Planar ; Chemistry ; Ligand (biochemistry) ; Pyrazine ; Iridium ; Affinities ; Nanotechnology ; Chemical physics ; Crystallography ; Stereochemistry ; Materials science ; Receptor ; Organic chemistry Supramolecular Chemistry and Complexes ; Porphyrin and Phthalocyanine Chemistry ; Supramolecular Self-Assembly in Materials
Authors: Lars‐Åke Näslund | Esko Kokkonen | Martin Magnuson
Source: Applied Surface Science (article, 2024-11-26)
Field: Materials Science — Materials Chemistry

Interaction and kinetics of H2, CO2, and H2O on Ti3C2Tx MXene probed by X-ray photoelectron spectroscopy • Intercalated H 2 O diffuses to the Ti 3 C 2 T x -surface during heat treatments. • H 2 O occupies the Ti-Ti bridge-sites as a termination species. • Hydrogen and carbon dioxide adsorb on the Ti on-top sites. • Adsorbates on the Ti on-top sites perturb molecular orbitals. • An O and H 2 O saturated Ti 3 C 2 T x -surface has the ability to split water. One of the most explored MXenes is Ti 3 C 2 T x , where T x is designated to inherently form termination species. Among many applications, Ti 3 C 2 T x is a promising material for energy storage, energy conversion, and CO 2 -capturing devices. However, active sites for adsorption and surface reactions on the Ti 3 C 2 T x -surface are still open questions to explore, which have implications for preparation methods when to obtain correct and optimized surface requirements. Here we use X-ray photoelectron spectroscopy (XPS) to study the adsorption of common gas molecules such as H 2 , CO 2 , and H 2 O, which all may be present in energy storage, energy converting, and CO 2 -capturing devices based on Ti 3 C 2 T x . The study shows that H 2 O, with a strong bonding to the Ti-Ti bridge-sites, can be considered as a termination species. An O and H 2 O terminated Ti 3 C 2 T x -surface restricts the CO 2 adsorption to the Ti on-top sites and may reduce the ability to store positive ions, such as Li + and Na + . On the other hand, an O and H 2 O terminated Ti 3 C 2 T x -surface shows the capability to split water. The results from this study have implications for the correct selection of MXene preparations and the environment around the MXene in different implementations, such as energy storage, CO 2 -capturing, energy conversion, gas sensing, and catalysts. X-ray photoelectron spectroscopy ; Kinetics ; Materials science ; Spectroscopy ; X-ray ; Chemistry ; Crystallography ; Physical chemistry ; Physics ; Nuclear magnetic resonance ; Optics MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Photocatalysis Techniques
Authors: Xiaoyu Li | Jinling Cheng | Huaming Hou | Débora Motta Meira | Lichen Liu
Source: JACS Au (article, 2024-02-06)
Field: Materials Science — Materials Chemistry

Reactant-Induced Structural Evolution of Pt Catalysts Confined in Zeolite Reactant-induced structural evolutions of heterogeneous metal catalysts are frequently observed in numerous catalytic systems, which can be associated with the formation or deactivation of active sites. In this work, we will show the structural transformation of subnanometer Pt clusters in pure-silica MFI zeolite structure in the presence of CO, O<sub>2</sub>, and/or H<sub>2</sub>O and the catalytic consequences of the Pt-zeolite materials derived from various treatment conditions. By applying the appropriate pretreatment under a reactant atmosphere, we can precisely modulate the size distribution of Pt species spanning from single Pt atoms to small Pt nanoparticles (1-5 nm) in the zeolite matrix, resulting in the desirably active and stable Pt species for CO oxidation. We also show the incorporation of Fe into the zeolite framework greatly promotes the stability of Pt species against undesired sintering under harsh conditions (up to 650 °C in the presence of CO, O<sub>2</sub>, and moisture). Zeolite ; Catalysis ; Sintering ; Materials science ; Chemical engineering ; Metal ; Nanoparticle ; Inorganic chemistry ; Nanotechnology ; Chemistry ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Mahesh Hariharan | R.D. Eithiraj
Source: Scientific Reports (article, 2024-08-10)
Field: Materials Science — Materials Chemistry

Comprehensive study on structural, electronic, optical, elastic, and transport properties of natural mercury sulphohalides via DFT computation The Mercury Sulphohalides have attracted significant attention in the fields of solar cells and thermoelectric applications. This study delves into the fundamental characteristics, including structural, elasticity, electronic behavior, phonon stability, optical properties, and transport features of AgHgSZ (Z = Br, I) through computational simulations based on Density Functional Theory (DFT) using WIEN2k software. Meticulous calculations of the phonon band structure ensure dynamic stability. The semiconductor nature with indirect band gaps (1.833 eV and 1.832 eV) for Mercury Sulphohalides (Br, I), as revealed by their band structures, suggests diverse photovoltaic and transport applications. Mechanical assessments show stable ductility for AgHgSBr and brittleness for AgHgSI, along with anisotropy and resistance to scratching. Optical properties exhibit anisotropy and significant UV absorption. Analysis of effective masses, exciton binding energy, and exciton Bohr radius suggests low exciton binding energy and classification under Mott-Wannier excitons. Positive thermopower results indicate holes as the predominant charge carriers in AgHgSBr and AgHgSI materials. Moreover, essential thermoelectric factors are examined, revealing the compounds' potential for thermoelectric applications. Notably, the figure of merit (ZT) at 300 K for AgHgSBr and AgHgSI are calculated to be 0.41 and 0.13, respectively. While these values are low at 300 K, they indicate promising potential for thermoelectric applications at higher temperatures. In summary, this investigation provides valuable understanding into the photovoltaic and thermoelectric properties of AgHgSZ (Z = Br, I) materials, potentially paving the way for further exploration in this domain. Thermoelectric effect ; Materials science ; Exciton ; Band gap ; Phonon ; Density functional theory ; Semiconductor ; Thermoelectric materials ; Binding energy ; Condensed matter physics ; Chemistry ; Optoelectronics ; Computational chemistry ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Heusler alloys: electronic and magnetic properties
Authors: Viney Ghai | Santosh Pandit | Magnus Svensso | Ragnar Larsson | Aleksandar Matic | Roselle Ngaloy | Saroj P. Dash | Ann E. Terry | Kim Nygård | Ivan Mijakovic̀ | Roland Kádár
Source: Advanced Functional Materials (article, 2024-06-27)
Field: Materials Science — Materials Chemistry

Achieving Long‐Range Arbitrary Uniform Alignment of Nanostructures in Magnetic Fields Abstract For magnetic field orientation of nonstructures to become a viable method to create high performance multifunctional nanocomposites, it is of paramount importance to develop a method that is easy to implement and that can induce long‐range uniform nanostructural alignment. To overcome this challenge, inspired by low field nuclear magnetic resonance (NMR) technology, a highly uniform, high field strength, and compact magnetic‐field nanostructure orientation methodology is presented for polymeric nanocomposites using a Halbach array, for the first time. Potential new advances are showcased for applications of graphene polymer composites by considering their electro‐thermal and antibacterial properties in highly oriented orthogonal morphologies. The high level of anisotropy induced in the graphene nanocomposites studied stands out through: 1) up to four decades higher electrical conductivities recorded in comparison to their randomly oriented counterparts, at concentrations where the latter show minimal improvements compared to the unfilled polymer; 2) over 1200% improvement in thermal conductivity, 3) antibacterial surfaces at field benchmark levels with lower filler content and with the added versatility of arbitrary orientation of the nanofillers. Overall, the new method and variations thereof can open up new horizons for tailoring nanostructure and performance for virtually all major nanocomposite applications based on graphene and other types of fillers. Materials science ; Nanostructure ; Range (aeronautics) ; Nanotechnology ; Magnetic field ; Condensed matter physics ; Composite material ; Physics ; Quantum mechanics Graphene research and applications ; Chemical and Physical Properties of Materials ; nanoparticles nucleation surface interactions
Authors: Hongxing Zheng | Haiyang Hu | Thomas Weber | Juan Wang | Nan Lin | Bingsuo Zou | Stefan A. Maier | Andreas Tittl
Source: Nanophotonics (article, 2024-10-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

All‐dielectric structural coloration empowered by bound states in the continuum The technological requirements of low-power and high-fidelity color displays have been instrumental in driving research into advanced coloration technologies. At the forefront of these developments is the implementation of dye-free approaches, which overcome previous constraints related to color resolution and fading. Resonant dielectric nanostructures have emerged as a promising paradigm, showing great potential for high efficiency, high color saturation, wide gamut palette, and image reproduction. However, they still face limitations related to color accuracy, purity, and simultaneous brightness tunability. Here, we demonstrate an all-dielectric metasurface empowered by photonic bound states in the continuum (BICs), which supports sharp resonances throughout the visible spectral range, ideally suited for producing a wide range of structural colors. The metasurface design consists of TiO<sub>2</sub> ellipses with carefully controlled sizes and geometrical asymmetry, allowing versatile and on-demand variation of the brightness and hue of the output colors, respectively. Dielectric ; Nanomaterials ; Bound state ; Dielectric response ; Engineering physics ; Materials science ; Nanotechnology ; Physics ; Condensed matter physics ; Chemical physics ; Optoelectronics ; Quantum mechanics Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Plasmonic and Surface Plasmon Research
Authors: Langit Cahya Adi | Oliver G. Willis | Alessio Gabbani | G. L. J. A. Rikken | Lorenzo Di Bari | Cyrille Train | Francesco Pineider | Francesco Zinna | Matteo Atzori
Source: Angewandte Chemie International Edition (article, 2024-10-07)
Field: Chemistry — Spectroscopy

Magneto‐Chiral Dichroism of Chiral Lanthanide Complexes in the Context of Richardson's Theory of Optical Activity Here we report on the Magneto-Chiral Dichroism (MChD) detected through visible and near-infrared light absorption of two enantiomeric pairs of Er<sup>III</sup> and Tm<sup>III</sup> chiral complexes featuring a propeller-like molecular structure. The magnetic properties show typical features of isolated paramagnetic ions associated with <sup>4</sup>I<sub>15/2</sub> and <sup>3</sup>H<sub>6</sub> ground state terms. MChD spectroscopy shows high g<sub>MChD</sub> dissymmetry factors of ca. 0.12 T<sup>-1</sup> and 0.05 T<sup>-1</sup> (T=4.0 K and B=1.0 T) for Er<sup>III</sup> and Tm<sup>III</sup>, respectively, associated with the magnetic-dipole allowed <sup>4</sup>I<sub>13/2</sub> ← <sup>4</sup>I<sub>15/2</sub> and <sup>3</sup>H<sub>5</sub> ← <sup>3</sup>H<sub>6</sub> transitions. MChD signals of the two complexes were detected up to room temperature and under magnetic fields up to 5.0 T. For the first time, the MChD results are discussed in the context of the Richardson theory of lanthanide optical activity and provide clear indications on the strongest MChD-active electronic transitions of lanthanide complexes. Lanthanide ; Enantiomer ; Circular dichroism ; Chemistry ; Paramagnetism ; Magnetic circular dichroism ; Crystallography ; Context (archaeology) ; Ground state ; Ion ; Stereochemistry ; Physics ; Spectral line ; Condensed matter physics ; Atomic physics ; Organic chemistry Molecular spectroscopy and chirality ; Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes