jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Neng Li | Zuhao Shi | Shiming Zhai | Naigen Zhou | Peng Zhang | Arramel Arramel | Thomas D. Bennett | Yuanzheng Yue
Source: Journal of the American Ceramic Society (article, 2023-06-02)
Field: Chemistry — Inorganic Chemistry

Unveiling the amorphization of sodalite topology zeolitic imidazolate frameworks and zeolites by pressure and stress Abstract As a flexible porous material, the amorphous behavior of zeolitic imidazolate framework‐8 (ZIF‐8) has garnered considerable interest. However, the association between its strain behavior and topology has not yet been exhaustively studied computationally. We perform molecular dynamic simulations on both ZIF‐8 and its topological silicate isomer sodalite (SOD) to investigate the pressure‐induced development of the mid‐ and short‐range structures. We find that both ZIF‐8 and SOD undergo two successive transformations. The first is the amorphization process, which is characterized by the breakdown of the mid‐range structure without a significant change in the elastic modulus. The other type of densification involves a change in the short‐range structure, during which the mechanical properties are improved as the short‐range disorder increases. Sodalite ; Zeolitic imidazolate framework ; Imidazolate ; Zeolite ; Stress (linguistics) ; Materials science ; Chemical engineering ; Topology (electrical circuits) ; High pressure ; Crystallography ; Chemistry ; Inorganic chemistry ; Thermodynamics ; Physical chemistry ; Metal-organic framework ; Organic chemistry ; Adsorption ; Catalysis ; Physics ; Mathematics Zeolite Catalysis and Synthesis ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Condensed Matter Physics
Authors: Anika Amir Mohana | Md. Aminur Rahman | Md. Hafezur Rahaman | Mohd. Maniruzzaman | S. M. Farhad | Islam Md Meftaul | Md. Sirajul Islam Khan | Md. Zahid Parvez
Source: Reactions (article, 2023-07-04)
Field: Materials Science — Biomaterials

Okra Micro-Cellulose Crystal (MCC) and Micro-Clay Composites for the Remediation of Copper, Nickel, and Dye (Basic Yellow II) from Wastewater Water pollution by contaminants such as toxic metals and dyes is now a major concern due to their high toxicity and persistence in the environment. Advances in nanotechnology have enabled the use of micro/nanomaterials to treat and purify water in various industries. In this study, Bijoypur clay was modified with ethyldiamine and incorporated into an okra fiber (Abelmoschus esculentus) micro-cellulose crystal (MCC) to produce a composite that could absorb copper (Cu), nickel (Ni), and dyes like basic yellow (II) from industrial wastewater. Composites were prepared using different percentages of MCC and clay. Atomic absorption spectroscopy (AAS) was used to determine the concentrations of Cu and Ni whereas a UV–Visible spectrophotometer measured the absorbance of basic yellow (II). The synthesized composites were extensively characterized using a range of techniques including thermogravimetry (TG) and differential thermogravimetry (DTG), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and X-ray diffraction (XRD). Results show that both the MCC and clay could absorb Cu, Ni, and basic yellow (II) from the contaminated wastewater. The MCC and clay composite showed the maximum efficiency of metals removal, which was up to 95% (24 mg/g) for Cu at pH 6, 20 min contact time, 2 g/L adsorbent dose, and 100% (31 mg/g) for Ni at pH 8, 60 min contact time, and 2 g/L adsorbent dose, respectively, at the initial concentration of 50 mg/L. The maximum dye uptake capacity of 85% (19 mg/g) was observed by the MCC and clay composite under optimized conditions at the initial concentration of 50 mg/L, pH 8, 30 min contact time, and 1 g/L adsorbent dose compared to the pure clay, which had an efficiency up to 26% for Cu and 24% for dye removal. All of the results indicate that incorporating clay into MCC increases the absorption capacity of contaminants from wastewater, which could be more effective for environmental applications compared to untreated cellulose. Thermogravimetry ; Nuclear chemistry ; Materials science ; Fourier transform infrared spectroscopy ; Copper ; Scanning electron microscope ; Absorbance ; Adsorption ; Composite number ; Nickel ; Cellulose ; Composite material ; Chemical engineering ; Chemistry ; Metallurgy ; Inorganic chemistry ; Organic chemistry ; Chromatography Advanced Cellulose Research Studies ; Nanoparticles: synthesis and applications ; Nanomaterials for catalytic reactions
Authors: Risfidian Mohadi | Amri Amri | Muhammad Badaruddin | Nur Ahmad | Aldes Lesbani
Source: Science & Technology Indonesia (article, 2023-01-19)
Field: Materials Science — Materials Chemistry

Adsorption of Phenol from Aqueous Solution Using Zn/Al Layered Double Hydroxides-Cellulose Composite The successful synthesis and preparation of Zn/Al layered double hydroxide, cellulose, and Zn/Al-cellulose materials were analyzed using XRD, FT-IR, and BET. The diffraction peaks of Zn/Al layered double hydroxide are at 10.3°; 20.3°; 34.8°; and 60.40°, while the diffraction peaks of cellulose are at 15.5°; 22.4°; and 34.5°. Diffraction peaks on Zn/Al layered double hydroxide and cellulose were observed at 3442 cm-1, 1642 cm-1, 1440-1620 cm-1, 1351 cm-1, 1153 cm-1, and 400-800 cm-1. The surface area of the material after the composite increased from 1.968 to 13.615 m2/g. The optimum pH for Zn/Al LDH was pH 4, pH 10 for cellulose, and pH 2 for Zn/Al-cellulose. The isotherm data of Zn/Al LDH and cellulose followed the Freundlich model, while Zn/Al-cellulose followed the Langmuir model. The reuse of adsorbents in the adsorption process can be used up to 3 times. Cellulose ; Adsorption ; Hydroxide ; Freundlich equation ; Layered double hydroxides ; Aqueous solution ; Nuclear chemistry ; Materials science ; Langmuir ; Chemistry ; Composite number ; Inorganic chemistry ; Organic chemistry ; Composite material Layered Double Hydroxides Synthesis and Applications
Authors: Luis I. Gutierrez-Rus | Gloria Gamiz-Arco | J A Gavira | Eric A. Gaucher | Valeria A. Risso | José M. Sánchez‐Ruiz
Source: Molecular Biology and Evolution (article, 2023-05-26)
Field: Materials Science — Materials Chemistry

Protection of Catalytic Cofactors by Polypeptides as a Driver for the Emergence of Primordial Enzymes Enzymes catalyze the chemical reactions of life. For nearly half of known enzymes, catalysis requires the binding of small molecules known as cofactors. Polypeptide-cofactor complexes likely formed at a primordial stage and became starting points for the evolution of many efficient enzymes. Yet, evolution has no foresight so the driver for the primordial complex formation is unknown. Here, we use a resurrected ancestral TIM-barrel protein to identify one potential driver. Heme binding at a flexible region of the ancestral structure yields a peroxidation catalyst with enhanced efficiency when compared to free heme. This enhancement, however, does not arise from protein-mediated promotion of catalysis. Rather, it reflects the protection of bound heme from common degradation processes and a resulting longer lifetime and higher effective concentration for the catalyst. Protection of catalytic cofactors by polypeptides emerges as a general mechanism to enhance catalysis and may have plausibly benefited primordial polypeptide-cofactor associations. Cofactor ; Biology ; Enzyme ; Heme ; Catalysis ; Biochemistry Enzyme Structure and Function ; Hemoglobin structure and function ; Photosynthetic Processes and Mechanisms
Authors: Eliott Le Du | Nieves P. Ramirez | Stefano Nicolai | Rosario Scopelliti | Farzaneh Fadaei‐Tirani | Matthew D. Wodrich | Durga Prasad Hari | Jérôme Waser
Source: Helvetica Chimica Acta (article, 2023-02-14)
Field: Chemistry — Organic Chemistry

X‐Ray and NMR Structural Data of Ethynylbenziodoxolones (EBXs) Reagents and Their Analogues Abstract First synthesized in 1991, EthynylBenziodoXolones (EBXs) – cyclic hypervalent iodine reagents derived from 2‐iodobenzoic acid – are now among the most versatile electrophilic alkynylation reagents. Due to their cyclic structure, these reagents exhibit enhanced stability compared to previously used alkynyl iodonium salts. Over the last decade, both the iodoheterocycle and the arene ring have been extensively modified to fine‐tune the reactivity of the reagents, resulting in new analogues such as Ethynylbenziodoxoles (EBxs) or N‐heterocyclic reagents. In this article, we have for the first time compiled the structural data available for EBXs and their analogues, focusing especially on X‐Ray and NMR data. For selected compounds, molecular electrostatic potentials (MEP) have also been calculated. When considering the tight relationship between structure and reactivity in hypervalent iodine reagents, the collected data is expected to be highly useful for further developments in the field. Hypervalent molecule ; Chemistry ; Reagent ; Reactivity (psychology) ; Electrophile ; Iodine ; Combinatorial chemistry ; Computational chemistry ; Organic chemistry Oxidative Organic Chemistry Reactions ; Synthesis and Catalytic Reactions ; Catalytic C–H Functionalization Methods
Authors: Marco Bortoli | Laura Orian
Source: Journal of Chemical Education (article, 2023-06-26)
Field: Chemistry — Organic Chemistry

Antioxidant Potential of Anthocyanidins: A <i>Healthy</i> Computational Activity for High School and Undergraduate Students Molecules and Computer: Chemistry Calculations in Class (MC4) is a computational laboratory intended for final-year high school or undergraduate students. The topic is the antioxidant potential of anthocyanidins, which is chemically related to their radical scavenging action via the mechanism of hydrogen atom transfer (HAT). This laboratory combines (bio)chemical and nutraceutical concepts with organic chemical reactions involving radical species. It allows students to apply important physicochemical (thermodynamic) concepts, such as Gibbs free energy of reaction and solvation. Finally, the procedure can easily be tailored to the resources at hand as well as the knowledge of the students. In fact, when computing facilities are not available, the whole set of molecular structures and energy data are provided as well as a simple datasheet required for their analysis. Alternatively, the whole protocol and useful scripts are provided so that students can generate their own results by experiencing the approach to computational chemistry. Gibbs free energy ; Cheminformatics ; Chemistry ; Anthocyanidins ; Computer science ; Solvation ; Science education ; Datasheet ; Computational chemistry ; Mathematics education ; Molecule ; Organic chemistry ; Antioxidant ; Thermodynamics ; Physics ; Mathematics Free Radicals and Antioxidants ; Various Chemistry Research Topics ; Chemistry and Chemical Engineering
Authors: Umair Maqsood | Ahmed Abbas | Saif Ur Rehman | Afeefa Asghar | Bushra Kanwal | Rana Saud Shoukat
Source: Foundation University Journal of Engineering and Applied Sciences (HEC Recognized Y Category ISSN 2706-7351) (review, 2023-01-10)
Field: Chemistry — Analytical Chemistry

A Comparative Analysis of Fruits and Vegetables Quality Using AI-Assisted Technologies: A Review Food quality is a major issue for society since it is a crucial guarantee not only for human health but also for society's progress and stability. The planting, harvesting, and storage through preparation and consumption, all aspects of food processing should be considered. One of the most important methods for managing fruit and vegetable quality is by using AI food quality evaluation techniques. Emerging technologies such as computer vision and artificial intelligence (AI) are thought to profit from the availability of massive data for active training and the generation of intelligent and operational equipment in real-time and predictably. The review helps provide an overview of leading-edge artificial intelligence and computer vision technologies that can help farmers in agriculture and food processing. In addition, the review presents some implications for the challenges and recommendations regarding the inclusion of technologies in real-time agriculture, policies, and substantial global investments. In addition, the fourth industrial revolution technologies of profound learning and computer vision robotics which are key to sustainability for food production is also addressed in it. Quality (philosophy) ; Computer science ; Physics Spectroscopy and Chemometric Analyses
Authors: Filip Zechel | Peter Hutár | Viliam Vretenár | Karol Végsö | Peter Šiffalovič | Milan Sýkora
Source: Inorganic Chemistry (article, 2023-09-26)
Field: Materials Science — Materials Chemistry

Green Colloidal Synthesis of MoS<sub>2</sub> Nanoflakes Currently, two approaches dominate the large-scale production of MoS<sub>2</sub>: liquid-phase exfoliation, referred to as the top-down approach, and bottom-up colloidal synthesis from molecular precursors. Known colloidal synthesis approaches utilize toxic precursors. Here, an alternative green route for the bottom-up synthesis of MoS<sub>2</sub> nanoflakes (NFs) is described. The NFs were synthesized by colloidal synthesis using [Mo(CH<sub>3</sub>COO)<sub>2</sub>]<sub>2</sub> and a series of sulfur (S)-precursors including thioacetamide (TAA), 3-mercaptopropionic acid (3-MPA), l-cysteine (L-CYS), mercaptosuccinic acid (MSA), 11-mercaptoundecanoic acid (MUA), 1-dodecanethiol (DDTH), and di-<i>tert</i>-butyl disulfide (DTBD). While TAA, an S-precursor most commonly used for MoS<sub>2</sub> NF preparation, is a known carcinogen, the other investigated S-precursors have low or no known toxicity. High-resolution scanning transmission electron microscopy (HR-STEM) and grazing incidence wide-angle X-ray scattering (GIWAXS) confirmed that in all cases, the syntheses yielded single-layer MoS<sub>2</sub> NFs with lateral sizes smaller than 15 nm and a well-defined crystal structure. Electronic absorption and Raman spectra showed characteristic features associated with the MoS<sub>2</sub> monolayers. The evolution of the absorption spectra of the growth solution during the syntheses reveals how the kinetics of the NF formation is affected by the S-precursor as well as the nature of the coordinating ligands. Chemistry ; Exfoliation joint ; Colloid ; Monolayer ; Raman spectroscopy ; Absorption (acoustics) ; Crystallography ; Graphene ; Chemical engineering ; Organic chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques
Authors: Wenkang Tu | Paulina Maksym | Katarzyna Chat | Tadeusz Biela | Andrzej Zięba | Kamil Kamiński | Karolina Adrjanowicz
Source: Polymer Chemistry (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Tacticity control approached by electric-field assisted free radical polymerization – the case of sterically hindered monomers Electric-field assisted free-radical polymerization allows controlling the stereochemistry of the produced polymers. Tacticity ; Steric effects ; Polymerization ; Monomer ; Polymer chemistry ; Radical polymerization ; Electric field ; Polymer ; Chemistry ; Field (mathematics) ; Photochemistry ; Organic chemistry ; Mathematics ; Physics Advanced Polymer Synthesis and Characterization ; Polymer composites and self-healing ; Polymer crystallization and properties
Authors: Maged Abdelsamie | Kootak Hong | Kevin Cruse | Christopher J. Bartel | Viktoriia Baibakova | Amalie Trewartha | Anubhav Jain | Gerbrand Ceder | Carolin M. Sutter‐Fella
Source: Matter (article, 2023-11-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Combining text mining, in situ characterization, and ab initio calculations to rationalize BiFeO3 crystallization pathways Bismuth ferrite ; Crystallization ; Multiferroics ; Materials science ; Ab initio ; Ab initio quantum chemistry methods ; Thin film ; Nanotechnology ; Chemical physics ; Ferroelectricity ; Thermodynamics ; Chemistry ; Physics ; Dielectric ; Optoelectronics ; Molecule Multiferroics and related materials ; Topic Modeling ; Machine Learning in Materials Science
Authors: Wen‐Kai Chen | Shengrui Wang | Xiangyang Liu | Wei‐Hai Fang | Ganglong Cui
Source: Molecules (article, 2023-05-21)
Field: Materials Science — Materials Chemistry

Nonadiabatic Derivative Couplings Calculated Using Information of Potential Energy Surfaces without Wavefunctions: Ab Initio and Machine Learning Implementations In this work, we implemented an approximate algorithm for calculating nonadiabatic coupling matrix elements (NACMEs) of a polyatomic system with ab initio methods and machine learning (ML) models. Utilizing this algorithm, one can calculate NACMEs using only the information of potential energy surfaces (PESs), i.e., energies, and gradients as well as Hessian matrix elements. We used a realistic system, namely CH2NH, to compare NACMEs calculated by this approximate PES-based algorithm and the accurate wavefunction-based algorithm. Our results show that this approximate PES-based algorithm can give very accurate results comparable to the wavefunction-based algorithm except at energetically degenerate points, i.e., conical intersections. We also tested a machine learning (ML)-trained model with this approximate PES-based algorithm, which also supplied similarly accurate NACMEs but more efficiently. The advantage of this PES-based algorithm is its significant potential to combine with electronic structure methods that do not implement wavefunction-based algorithms, low-scaling energy-based fragment methods, etc., and in particular efficient ML models, to compute NACMEs. The present work could encourage further research on nonadiabatic processes of large systems simulated by ab initio nonadiabatic dynamics simulation methods in which NACMEs are always required. Wave function ; Ab initio ; Hessian matrix ; Degenerate energy levels ; Algorithm ; Ab initio quantum chemistry methods ; Potential energy ; Computer science ; Computational chemistry ; Physics ; Mathematics ; Quantum mechanics ; Chemistry ; Applied mathematics ; Molecule Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Protein Structure and Dynamics
Authors: Sigbjørn Løland Bore | Francesco Paesani
Source: ChemRxiv (preprint, 2023-01-10)
Field: Materials Science — Materials Chemistry

Quantum phase diagram of water Since the experimental characterization of the low-pressure region of the phase diagram of water in the early 1900s, scientists have been on a quest to understand the thermodynamic stability of ice polymorphs on the molecular level. In this study, we demonstrate that combining the MB-pol data-driven many-body potential for water, which was rigorously derived from “first principles” and exhibits chemical accuracy, with advanced enhanced-sampling algorithms, which correctly describe the quantum nature of molecular motion and thermodynamic equilibria, enables computer simulations of the phase diagram of water with an unprecedented level of realism. Besides providing unique insights into how enthalpic, entropic, and nuclear quantum effects shape the free-energy landscape of water, we demonstrate that recent progress in data-driven many-body potentials and simulation algorithms has effectively opened the door to realistic computational studies of complex molecular systems, thus bridging the gap between experiments and simulations. Phase diagram ; Bridging (networking) ; Statistical physics ; Quantum ; Molecular dynamics ; Diagram ; Stability (learning theory) ; Water body ; Computer science ; Physics ; Phase (matter) ; Quantum mechanics ; Machine learning ; Engineering Machine Learning in Materials Science ; Phase Equilibria and Thermodynamics ; Protein Structure and Dynamics
Authors: Noor Zamin Khan | Sayed Ali Khan | Weilong Chen | Muhammad Amin Padhiar | Muhammad Tahir Abbas | Zakir Ullah | Marcin Runowski | Xin Xu | Ren‐Kui Zheng
Source: Frontiers in Chemistry (review, 2023-10-17)
Field: Materials Science — Materials Chemistry

The developments of cyan emitting phosphors to fulfill the cyan emission gap of white-LEDs Future generations of solid-state lighting (SSL) will prioritize the development of innovative luminescent materials with superior characteristics. The phosphors converted into white light-emitting diodes (white LEDs) often have a blue-green cavity. Cyan-emitting phosphor fills the spectral gap and produces "full-visible-spectrum lighting." Full-visible spectrum lighting is beneficial for several purposes, such as light therapy, plant growth, and promoting an active and healthy lifestyle. The design of cyan garnet-type phosphors, like Ca<sub>2</sub>LuHf<sub>2</sub>Al<sub>3</sub>O<sub>12</sub> (CLHAO), has recently been the subject of interest. This review study reports a useful cyan-emitting phosphor based on CLHAO composition with a garnet structure to have a cyan-to-green emitting color with good energy transfer. It could be employed as cyan filler in warm-white LED manufacturing. Due to its stability, ability to dope with various ions suitable for their desired qualities, and ease of synthesis, this garnet-like compound is a great host material for rare-earth ions. The development of CLHAO cyan-emitting phosphors has exceptionally high luminescence, resulting in high CRI and warm-white LEDs, making them a viable desire for LED manufacturing. The development of CLHAO cyan-emitting phosphors with diverse synthesis techniques, along with their properties and applications in white LEDs, are extensively covered in this review paper. Cyan ; Phosphor ; Light-emitting diode ; Materials science ; Luminescence ; Optoelectronics ; Diode ; Optics ; Physics Luminescence Properties of Advanced Materials ; Perovskite Materials and Applications ; Luminescence and Fluorescent Materials
Authors: Seung‐Jae Shin | Jamie W. Gittins | Chloe J. Balhatchet | Aron Walsh | Alexander C. Forse
Source: ChemRxiv (preprint, 2023-08-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metal-Organic Framework Supercapacitors: Challenges and Opportunities Supercapacitors offer superior energy storage capabilities than traditional capacitors, making them useful for applications such as electric vehicles and rapid large-scale energy storage. The energy storage performance of these devices relies on electrical double-layer capacitance and/or pseudo-capacitance from rapid reversible redox reactions. Metal-organic frameworks (MOFs) have recently emerged as a new class of electrode materials with promising supercapacitor performances and capacitances that exceed those of traditional materials. However, our comparison of the supercapacitor performance of a porous carbon and a state-of-the-art MOF highlights a number of challenges for MOF supercapacitors, including low potential windows, limited cycle lifetimes, and poor rate performances. We propose that the well-defined and tuneable chemical structures of MOFs present a number of avenues for improving supercapacitor performance. We also discuss recent experimental and theoretical work on charging mechanisms in MOF-based supercapacitors, and find a need for more studies that elucidate the charge storage and degradation mechanisms. Ultimately, a deeper understanding will lead to design principles for realising improved supercapacitor energy storage devices. Supercapacitor ; Capacitance ; Energy storage ; Capacitor ; Materials science ; Nanotechnology ; Metal-organic framework ; Electrode ; Electrical engineering ; Power (physics) ; Voltage ; Engineering ; Chemistry ; Physics Supercapacitor Materials and Fabrication ; Metal-Organic Frameworks: Synthesis and Applications ; Electrocatalysts for Energy Conversion