jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zahid Raza | Micheal Arockiaraj | Aravindan Maaran | S. Kavitha | K. Balasubramanian
Source: ACS Omega (article, 2023-03-29)
Field: Chemistry — Inorganic Chemistry

Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks Metal organic frameworks (MOFs) are topical crystalline materials with high porosity and inner surface areas synthesized from naturally occurring minerals. Such MOFs with transition metals have attracted considerable attention because of their fascinating morphological diversity and tunable characteristics. The coronene-based structural frameworks with transition metal atoms are synthesized by repeating a fixed coronene unit at several levels. In this study, topological indices and NMR and ESR spectral patterns are computed for these MOFs to shed light on their structures and spectral properties. We obtained mathematical expressions of topological indices based on degree and degree-sum values of MOFs for the rectangular, hexagonal, and parallelogram peripheral shapes. Furthermore, the entropy measures of these novel frameworks are evaluated with the help of index functionals and compared to a wide range of degree-based descriptors. The NMR and ESR spectral patterns have been obtained from the distance degree vector sequences and symmetries for the three MOFs. Metal-organic framework ; Coronene ; Characterization (materials science) ; Materials science ; Transition metal ; Entropy (arrow of time) ; Topology (electrical circuits) ; Chemical physics ; Nanotechnology ; Chemistry ; Molecule ; Mathematics ; Physical chemistry ; Physics ; Thermodynamics ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Graph theory and applications ; Nanocluster Synthesis and Applications
Authors: Jiale Feng | Jessica Alves | Damon M. de Clercq | Timothy W. Schmidt
Source: Annual Review of Physical Chemistry (review, 2023-01-25)
Field: Materials Science — Materials Chemistry

Photochemical Upconversion Photochemical upconversion is a process whereby two lower-energy photons are converted into a higher-energy photon by sensitized triplet-triplet annihilation. While recent interest in this process has been motivated by improving the efficiencies of solar cells, many applications are being explored. In this review, we address the underlying physicochemical phenomena that are responsible for photochemical upconversion. We review their kinetics, and the requirements for annihilators and sensitizers to design efficient upconversion systems. We discuss the spin physics of the bi-excitonic interactions and how the spin character of the triplet pairs can fundamentally limit the upconversion efficiency and give rise to the magnetic field effect on delayed photoluminescence. Finally, we address light-matter coupling phenomena that could be employed to enhance photochemical upconversion. Photon upconversion ; Photochemistry ; Materials science ; Chemistry ; Optoelectronics ; Luminescence Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Perovskite Materials and Applications
Authors: Jordan P. Liles | Caroline Rouget-Virbel | Julie L. Hofstra Wahlman | René Rahimoff | Jennifer M. Crawford | Abby Medlin | Veronica S. O’Connor | Junqi Li | Vladislav A. Roytman | F. Dean Toste | Matthew S. Sigman
Source: Chem (article, 2023-03-24)
Field: Chemistry — Spectroscopy

Data science enables the development of a new class of chiral phosphoric acid catalysts Phosphoric acid ; Catalysis ; Class (philosophy) ; Nanotechnology ; Materials science ; World class ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Computer science ; Engineering ; Manufacturing engineering ; Artificial intelligence Molecular spectroscopy and chirality ; Surface Chemistry and Catalysis ; Analytical Chemistry and Chromatography
Authors: Yuehua Deng | Shiyuan Liu | Yanbin Jiang | Inês C. B. Martins | Thomas Rades
Source: Pharmaceutics (review, 2023-08-22)
Field: Chemistry — Physical and Theoretical Chemistry

Recent Advances in Co-Former Screening and Formation Prediction of Multicomponent Solid Forms of Low Molecular Weight Drugs Multicomponent solid forms of low molecular weight drugs, such as co-crystals, salts, and co-amorphous systems, are a result of the combination of an active pharmaceutical ingredient (API) with a pharmaceutically acceptable co-former. These solid forms can enhance the physicochemical and pharmacokinetic properties of APIs, making them increasingly interesting and important in recent decades. Nevertheless, predicting the formation of API multicomponent solid forms in the early stages of formulation development can be challenging, as it often requires significant time and resources. To address this, empirical and computational methods have been developed to help screen for potential co-formers more efficiently and accurately, thus reducing the number of laboratory experiments needed. This review provides a comprehensive overview of current screening and prediction methods for the formation of API multicomponent solid forms, covering both crystalline states (co-crystals and salts) and amorphous forms (co-amorphous). Furthermore, it discusses recent advances and emerging trends in prediction methods, with a particular focus on artificial intelligence. Amorphous solid ; Biochemical engineering ; Nanotechnology ; Computer science ; Chemistry ; Materials science ; Organic chemistry ; Engineering Crystallography and molecular interactions ; Crystallization and Solubility Studies ; Computational Drug Discovery Methods
Authors: Tiancheng Pu | Adhika Setiawan | Alexandre C. Foucher | Mingyu Guo | Jih‐Mirn Jehng | Minghui Zhu | Michael E. Ford | Eric A. Stach | Srinivas Rangarajan | Israel E. Wachs
Source: ACS Catalysis (article, 2023-12-19)
Field: Materials Science — Materials Chemistry

Revealing the Nature of Active Oxygen Species and Reaction Mechanism of Ethylene Epoxidation by Supported Ag/α-Al<sub>2</sub>O<sub>3</sub> Catalysts The oxygen species on Ag catalysts and reaction mechanisms for ethylene epoxidation and ethylene combustion continue to be debated in the literature despite decades of investigation. Fundamental details of ethylene oxidation by supported Ag/α-Al<sub>2</sub>O<sub>3</sub> catalysts were revealed with the application of high-angle annular dark-field-scanning transmission electron microscopy-energy-dispersive X-ray spectroscopy (HAADF-STEM-EDS), <i>in situ</i> techniques (Raman, UV-vis, X-ray diffraction (XRD), HS-LEIS), chemical probes (C<sub>2</sub>H<sub>4</sub>-TPSR and C<sub>2</sub>H<sub>4</sub> + O<sub>2</sub>-TPSR), and steady-state ethylene oxidation and SSITKA (<sup>16</sup>O<sub>2</sub> → <sup>18</sup>O<sub>2</sub> switch) studies. The Ag nanoparticles are found to carry a considerable amount of oxygen after the reaction. Density functional theory (DFT) calculations indicate the oxidative reconstructed p(4 × 4)-O-Ag(111) surface is stable relative to metallic Ag(111) under the relevant reaction environment. Multiple configurations of reactive oxygen species are present, and their relevant concentrations depend on treatment conditions. Selective ethylene oxidation to EO proceeds with surface Ag<sub>4</sub>-O<sub>2</sub>* species (dioxygen species occupying an oxygen site on a p(4 × 4)-O-Ag(111) surface) only present after strong oxidation of Ag. These experimental findings are strongly supported by the associated DFT calculations. Ethylene epoxidation proceeds via a Langmuir-Hinshelwood mechanism, and ethylene combustion proceeds via combined Langmuir-Hinshelwood (predominant) and Mars-van Krevelen (minor) mechanisms. Ethylene ; Catalysis ; Oxygen ; Chemistry ; Reaction mechanism ; Mechanism (biology) ; Combustion ; Organic chemistry ; Materials science ; Photochemistry ; Physics Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Advanced Chemical Physics Studies
Authors: Haitian Zhang | Tao Zhang | Xiangyi Zhang
Source: Advanced Science (article, 2023-03-08)
Field: Materials Science — Materials Chemistry

Perspective and Prospects for Ordered Functional Materials Many functional materials are approaching their performance limits due to inherent trade-offs between essential physical properties. Such trade-offs can be overcome by engineering a material that has an ordered arrangement of structural units, including constituent components/phases, grains, and domains. By rationally manipulating the ordering with abundant structural units at multiple length scales, the structural ordering opens up unprecedented opportunities to create transformative functional materials, as amplified properties or disruptive functionalities can be realized. In this perspective article, a brief overview of recent advances in the emerging ordered functional materials across catalytic, thermoelectric, and magnetic materials regarding the fabrication, structure, and property is presented. Then the possibility of applying this structural ordering strategy to highly efficient neuromorphic computing devices and durable battery materials is discussed. Finally, remaining scientific challenges are highlighted, and the prospects for ordered functional materials are made. This perspective aims to draw the attention of the scientific community to the emerging ordered functional materials and trigger intense studies on this topic. Perspective (graphical) ; Nanotechnology ; Transformative learning ; Computer science ; Materials science ; Characterization (materials science) ; Artificial intelligence Advanced Thermoelectric Materials and Devices ; MXene and MAX Phase Materials ; 2D Materials and Applications
Authors: Rezgar Hasanzadeh | Rzgar M. Abdalrahman
Source: Polymers (article, 2023-06-21)
Field: Materials Science — Polymers and Plastics

A Regression Analysis on Steam Gasification of Polyvinyl Chloride Waste for an Efficient and Environmentally Sustainable Process Over the last few years, researchers have shown a growing interest in polyvinyl chloride (PVC) gasification and have conducted several studies to evaluate and enhance the process. These studies have recognized that processing parameters have a crucial impact on the assessment of PVC gasification. Despite this, there has been limited exploration of the use of machine learning techniques, particularly regression models, to optimize PVC waste gasification. This study aims to investigate the effectiveness of regression models as machine learning algorithms in predicting the performance of PVC waste gasification. The study uses data collected through a validated thermodynamic model, and three different regression models are tested and compared in detail. Cold gas efficiency and normalized carbon dioxide emission are predicted using linear, quadratic, and quadratic with interaction algorithms. The outcomes for emission algorithms reveal that the linear emission algorithm possesses a high R-square value of 97.49%, which indicates its strong predictive capability. Nevertheless, the quadratic algorithm outperforms it, exhibiting an R-square value of 99.81%. The quadratic algorithm with an interaction term, however, proves to be the best among them all, displaying a perfect R-square value of 99.90%. A similar observation is detected for the cold gas efficiency algorithms. These findings suggest that the quadratic algorithm with an interaction term is superior and has a greater predictive accuracy. This research is expected to provide valuable insight into how regression algorithms can be used to maximize the efficiency of PVC waste gasification and reduce its associated environmental concerns. Quadratic equation ; Polyvinyl chloride ; Process (computing) ; Regression ; Polynomial regression ; Regression analysis ; Quadratic programming ; Process engineering ; Algorithm ; Computer science ; Mathematical optimization ; Mathematics ; Materials science ; Machine learning ; Statistics ; Engineering Polymer Science and PVC ; Microplastics and Plastic Pollution ; Recycling and Waste Management Techniques
Authors: Sang‐Yong Park | Dongyoung Lee | Juncheol Kang | Hojin Choi | Jin‐Hong Park
Source: Nature Communications (article, 2023-10-25)
Field: Materials Science — Materials Chemistry

Laterally gated ferroelectric field effect transistor (LG-FeFET) using α-In2Se3 for stacked in-memory computing array In-memory computing is an attractive alternative for handling data-intensive tasks as it employs parallel processing without the need for data transfer. Nevertheless, it necessitates a high-density memory array to effectively manage large data volumes. Here, we present a stacked ferroelectric memory array comprised of laterally gated ferroelectric field-effect transistors (LG-FeFETs). The interlocking effect of the α-In<sub>2</sub>Se<sub>3</sub> is utilized to regulate the channel conductance. Our study examined the distinctive characteristics of the LG-FeFET, such as a notably wide memory window, effective ferroelectric switching, long retention time (over 3 × 10<sup>4 </sup>seconds), and high endurance (over 10<sup>5</sup> cycles). This device is also well-suited for implementing vertically stacked structures because decreasing its height can help mitigate the challenges associated with the integration process. We devised a 3D stacked structure using the LG-FeFET and verified its feasibility by performing multiply-accumulate (MAC) operations in a two-tier stacked memory configuration. Ferroelectricity ; Transistor ; Materials science ; Non-volatile memory ; Field-effect transistor ; Optoelectronics ; Computer science ; Array data structure ; Random access memory ; Nanotechnology ; Computer hardware ; Electrical engineering ; Engineering ; Voltage 2D Materials and Applications ; Perovskite Materials and Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Shuhui Hu | Chang Sheng Yan | Qiang Fei | Bo Zhang | Wenneng Wu
Source: Frontiers in Chemistry (review, 2023-09-12)
Field: Chemistry — Inorganic Chemistry

MOF-based stimuli-responsive controlled release nanopesticide: mini review By releasing an adequate amount of active ingredients when triggered by environmental and biological factors, the nanopesticides that respond to stimuli can enhance the efficacy of pesticides and contribute to the betterment of both the environment and food safety. The versatile nature and highly porous structure of metal-organic frameworks (MOFs) have recently garnered significant interest as drug carriers for various applications. In recent years, there has been significant progress in the development of metal-organic frameworks as nanocarriers for pesticide applications. This review focuses on the advancements, challenges, and potential future enhancements in the design of metal-organic frameworks as nanocarriers in the field of pesticides. We explore the various stimuli-responsive metal-organic frameworks carriers, particularly focusing on zeolitic imidazolate framework-8 (ZIF-8), which have been successfully activated by external stimuli such as pH-responsive or multiple stimuli-responsive mechanisms. In conclusion, this paper presents the existing issues and future prospects of metal-organic frameworks-based nanopesticides with stimuli-responsive controlled release. Nanocarriers ; Metal-organic framework ; Nanotechnology ; Imidazolate ; Zeolitic imidazolate framework ; Biochemical engineering ; Drug delivery ; Materials science ; Computer science ; Chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Dendrimers and Hyperbranched Polymers ; Boron and Carbon Nanomaterials Research
Authors: Vijayakumar Maduraimuthu | Jayappriyan Kothilmozhian Ranishree | Raja Mohan Gopalakrishnan | Brabakaran Ayyadurai | Rathinam Raja | Klaus Heese
Source: Antioxidants (article, 2023-06-18)
Field: Materials Science — Materials Chemistry

Antioxidant Activities of Photoinduced Phycogenic Silver Nanoparticles and Their Potential Applications While various methods exist for synthesizing silver nanoparticles (AgNPs), green synthesis has emerged as a promising approach due to its affordability, sustainability, and suitability for biomedical purposes. However, green synthesis is time-consuming, necessitating the development of efficient and cost-effective techniques to minimize reaction time. Consequently, researchers have turned their attention to photo-driven processes. In this study, we present the photoinduced bioreduction of silver nitrate (AgNO<sub>3</sub>) to AgNPs using an aqueous extract of <i>Ulva lactuca</i>, an edible green seaweed. The phytochemicals found in the seaweed functioned as both reducing and capping agents, while light served as a catalyst for biosynthesis. We explored the effects of different light intensities and wavelengths, the initial pH of the reaction mixture, and the exposure time on the biosynthesis of AgNPs. Confirmation of AgNP formation was achieved through the observation of a surface plasmon resonance band at 428 nm using an ultraviolet-visible (UV-vis) spectrophotometer. Fourier transform infrared spectroscopy (FTIR) revealed the presence of algae-derived phytochemicals bound to the outer surface of the synthesized AgNPs. Additionally, high-resolution transmission electron microscopy (HRTEM) and atomic force microscopy (AFM) images demonstrated that the NPs possessed a nearly spherical shape, ranging in size from 5 nm to 40 nm. The crystalline nature of the NPs was confirmed by selected area electron diffraction (SAED) and X-ray diffraction (XRD), with Bragg's diffraction pattern revealing peaks at 2θ = 38°, 44°, 64°, and 77°, corresponding to the planes of silver 111, 200, 220, and 311 in the face-centered cubic crystal lattice of metallic silver. Energy-dispersive X-ray spectroscopy (EDX) results exhibited a prominent peak at 3 keV, indicating an Ag elemental configuration. The highly negative zeta potential values provided further confirmation of the stability of AgNPs. Moreover, the reduction kinetics observed via UV-vis spectrophotometry demonstrated superior photocatalytic activity in the degradation of hazardous pollutant dyes, such as rhodamine B, methylene orange, Congo red, acridine orange, and Coomassie brilliant blue G-250. Consequently, our biosynthesized AgNPs hold great potential for various biomedical redox reaction applications. Antioxidant ; Nanoparticle ; Chemistry ; Nanotechnology ; Silver nanoparticle ; Materials science ; Biochemistry Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis ; Graphene and Nanomaterials Applications
Authors: Pouya Mohammadi | Elham Taghavi | Shin Ying Foong | Ahmad Rajaei | Hamid Amiri | Caroline De Tender | Wanxi Peng | Su Shiung Lam | Mortaza Aghbashlo | Hajar Rastegari | Meisam Tabatabaei
Source: International Journal of Biological Macromolecules (article, 2023-05-12)
Field: Materials Science — Biomaterials

Comparison of shrimp waste-derived chitosan produced through conventional and microwave-assisted extraction processes: Physicochemical properties and antibacterial activity assessment Chitosan ; Antibacterial activity ; Extraction (chemistry) ; Listeria monocytogenes ; Chemistry ; Chromatography ; Shrimp ; Agar ; Food science ; Minimum bactericidal concentration ; Minimum inhibitory concentration ; Nuclear chemistry ; Bacteria ; Biochemistry ; Antimicrobial ; Organic chemistry ; Biology Nanocomposite Films for Food Packaging ; Nanoparticles: synthesis and applications ; Medicinal Plant Research
Authors: V. V. Sokolovskiy | Д. Р. Байгутлин | О. Н. Мирошкина | V. D. Buchelnikov
Source: Metals (article, 2023-04-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Meta-GGA SCAN Functional in the Prediction of Ground State Properties of Magnetic Materials: Review of the Current State In this review, we consider state-of-the-art density functional theory (DFT) investigations of strongly correlated systems performed with the meta-generalized gradient approximation (meta-GGA) strongly constrained and appropriately normed (SCAN) functional during the last five years. The study of such systems in the framework of the DFT is complicated because the well-known exchange–correlation functionals of the local density approximation (LDA) and generalized gradient approximation (GGA) families are not designed for strong correlations. The influence of the exchange–correlation effects beyond classical LDA and GGA are considered in view of the prediction of the ground state structural, magnetic, and electronic properties of the magnetic materials, including pure metals, binary compounds, and multicomponent Heusler alloys. The advantages of SCAN and points to be enhanced are discussed in this review with the aim of reflecting the modern state of computational materials science. Density functional theory ; Local-density approximation ; Ground state ; Condensed matter physics ; State (computer science) ; Current (fluid) ; Statistical physics ; Physics ; Materials science ; Quantum mechanics ; Mathematics ; Thermodynamics ; Algorithm Heusler alloys: electronic and magnetic properties ; Magnetic and transport properties of perovskites and related materials ; 2D Materials and Applications
Authors: Ping Liu | Ying Zhang | Kehan Li | Yongde Li | Yong Pu
Source: iScience (review, 2023-08-11)
Field: Materials Science — Materials Chemistry

Recent advances in 2D van der Waals magnets: Detection, modulation, and applications The emergence of two-dimensional (2D) van der Waals magnets provides an exciting platform for exploring magnetism in the monolayer limit. Exotic quantum phenomena and significant potential for spintronic applications are demonstrated in 2D magnetic crystals and heterostructures, which offer unprecedented possibilities in advanced formation technology with low power and high efficiency. In this review, we summarize recent advances in 2D van der Waals magnetic crystals. We focus mainly on van der Waals materials of truly 2D nature with intrinsic magnetism. The detection methods of 2D magnetic materials are first introduced in detail. Subsequently, the effective strategies to modulate the magnetic behavior of 2D magnets (e.g., Curie temperature, magnetic anisotropy, magnetic exchange interaction) are presented. Then, we list the applications of 2D magnets in the spintronic devices. We also highlight current challenges and broad space for the development of 2D magnets in further studies. van der Waals force ; Spintronics ; Magnetism ; Magnet ; Condensed matter physics ; Nanotechnology ; Ferromagnetism ; Curie temperature ; Physics ; Materials science ; Quantum mechanics 2D Materials and Applications ; Graphene research and applications ; MXene and MAX Phase Materials