jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: María E. Peñafiel | Lourdes Jara-Cobos | Damián Flores | Carola Jerves | M. Menéndez
Source: Case Studies in Chemical and Environmental Engineering (article, 2023-12-05)
Field: Chemistry — Analytical Chemistry

Enhancing adsorptive removal of diclofenac from aqueous solution: Evaluating organic and inorganic acid treatment of zeolite This study examined the adsorption capacity of natural zeolite (ZN) and zeolite treated with citric acid (ZCA) and nitric acid (ZNA) to evaluate their effectiveness in removing the pharmaceutical compound diclofenac (DCF) from water in batch experiments. Fourier Transform Infrared Spectroscopy (FTIR) and textural properties (BET) were used to investigate the changes in zeolite resulting from chemical modifications. The findings demonstrate a significant enhancement in surface area, pore volume, and the presence of acidic sites, resulting in an improved adsorption capacity for DCF. The observed increase in the Si/Al ratio following acid treatment suggests the de-alumination of the zeolite. Results have shown an increase in the percentage of DCF adsorbed to 76.8 % from 11.2 % using nitric acid-treated and untreated zeolites, respectively. In comparison, citric acid zeolite achieves 48.9 %.The adsorption kinetic was assessed using pseudo-first and pseudo-second-order models, and it was observed that the pseudo-second-order provided the best fit for all adsorbents. Furthermore, the BET model exhibited the best fit for the adsorption isotherm data. The maximum adsorption capacities were found to follow the order: ZNA (85.9 mg/g) > ZCA (33.6 mg/g) > ZN (14.4 mg/g). These results indicate that the acidic treatment enhances the adsorption capacity of the zeolite, nitric acid treatment shows the most significant improvement. Zeolite ; Adsorption ; Nitric acid ; Chemistry ; Citric acid ; Aqueous solution ; Fourier transform infrared spectroscopy ; Inorganic chemistry ; BET theory ; Nuclear chemistry ; Catalysis ; Organic chemistry ; Chemical engineering Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Pharmaceutical and Antibiotic Environmental Impacts
Authors: Khasan Abdukayumov | Martin Mičica | Fatima Ibrahim | Libor Vojáček | Céline Vergnaud | A. Marty | J.‐Y. Veuillen | Pierre Mallet | Isabelle Gomes de Moraes | Djordje Došenović | Serge Gambarelli | Vincent Maurel | Adrien Wright | J. Tignon | J. Mangeney | Abdelkarim Ouerghi | V. Renard | Florie Mesple | Jing Li | Frédéric Bonell | Hanako Okuno | Mairbek Chshiev | Jean‐Marie George | H. Jaffrès | S. Dhillon | Matthieu Jamet
Source: Advanced Materials (article, 2023-12-30)
Field: Materials Science — Materials Chemistry

Atomic‐Layer Controlled Transition from Inverse Rashba–Edelstein Effect to Inverse Spin Hall Effect in 2D PtSe<sub>2</sub> Probed by THz Spintronic Emission 2D materials, such as transition metal dichalcogenides, are ideal platforms for spin-to-charge conversion (SCC) as they possess strong spin-orbit coupling (SOC), reduced dimensionality and crystal symmetries as well as tuneable band structure, compared to metallic structures. Moreover, SCC can be tuned with the number of layers, electric field, or strain. Here, SCC in epitaxially grown 2D PtSe<sub>2</sub> by THz spintronic emission is studied since its 1T crystal symmetry and strong SOC favor SCC. High quality of as-grown PtSe<sub>2</sub> layers is demonstrated, followed by in situ ferromagnet deposition by sputtering that leaves the PtSe<sub>2</sub> unaffected, resulting in well-defined clean interfaces as evidenced with extensive characterization. Through this atomic growth control and using THz spintronic emission, the unique thickness-dependent electronic structure of PtSe<sub>2</sub> allows the control of SCC. Indeed, the transition from the inverse Rashba-Edelstein effect (IREE) in 1-3 monolayers (ML) to the inverse spin Hall effect (ISHE) in multilayers (>3 ML) of PtSe<sub>2</sub> enabling the extraction of the perpendicular spin diffusion length and relative strength of IREE and ISHE is demonstrated. This band structure flexibility makes PtSe<sub>2</sub> an ideal candidate to explore the underlying mechanisms and engineering of the SCC as well as for the development of tuneable THz spintronic emitters. Spintronics ; Materials science ; Condensed matter physics ; Inverse ; Spin Hall effect ; Transition metal ; Hall effect ; Valleytronics ; Spin (aerodynamics) ; Terahertz radiation ; Coupling (piping) ; Electric field ; Epitaxy ; Spin–orbit interaction ; Optoelectronics ; Nanotechnology ; Layer (electronics) ; Magnetic field ; Ferromagnetism ; Spin polarization ; Physics ; Quantum mechanics ; Electron 2D Materials and Applications ; Graphene research and applications ; Quantum and electron transport phenomena
Authors: Shengnan Chen | Zhaoxin Liu | Haoran Long | Jiaxin Yang | Zheng Li | Zheren Cai | Zhiyuan Qu | Lujing Shao | Xiaosong Shi | Lang Jiang | Wei Xu | Huanli Dong | Zhongming Wei | Yali Qiao | Yanlin Song
Source: Advanced Functional Materials (article, 2023-01-11)
Field: Materials Science — Materials Chemistry

A General Vapor‐Induced Coating Approach for Layer‐controlled Organic Single Crystals Abstract 2D organic semiconductor crystals (2D OSCs) are vital for high‐performance electronic and optoelectronic devices owing to their unique material merits. However, it is still challenging to fabricate high‐quality and large‐scale ultrathin 2D OSCs with controllable molecular layers due to the disordered molecular deposition and uncontrollable mass transport in solution‐processing fabrication. Here, a vapor‐induced meniscus modulating strategy for preparing unidirectional and stable Marangoni flow to guide contactless meniscus evolution is reported, which ensures uniform mass transport and ordered molecular deposition to achieve high‐quality ultrathin 2D OSCs. Both the surface tension difference and the substrate wettability are critical to meniscus formation, which results in various meniscus deformation states and film morphologies. Based on the optimized vapor‐solvent system, ultrathin 2D OSCs of C 8 ‐BTBT with precise layer definition are prepared controllably. The discrepancies in liquid film height and solute concentration are decisive in controlling the molecular scale thickness ranging from mono to a few layers. Moreover, the layer‐dependent electronic and optoelectronic properties of the ultrathin films are systematically investigated. Notably, high‐performance polarization‐sensitive solar‐blind photodetectors are achieved with a dichroic ratio of photocurrent up to 2.26, and the corresponding polarimetric image sensor exhibits superior solar‐blind polarization imaging capability thanks to the high crystalline quality. Materials science ; Optoelectronics ; Photocurrent ; Fabrication ; Layer (electronics) ; Wetting ; Coating ; Meniscus ; Marangoni effect ; Substrate (aquarium) ; Nanotechnology ; Composite material ; Optics ; Surface tension ZnO doping and properties ; 2D Materials and Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Hossein Omidian | Renae L. Wilson | Niloofar Babanejad
Source: Life (review, 2023-08-01)
Field: Materials Science — Biomaterials

Bioinspired Polymers: Transformative Applications in Biomedicine and Regenerative Medicine Bioinspired polymers have emerged as a promising field in biomaterials research, offering innovative solutions for various applications in biomedical engineering. This manuscript provides an overview of the advancements and potential of bioinspired polymers in tissue engineering, regenerative medicine, and biomedicine. The manuscript discusses their role in enhancing mechanical properties, mimicking the extracellular matrix, incorporating hydrophobic particles for self-healing abilities, and improving stability. Additionally, it explores their applications in antibacterial properties, optical and sensing applications, cancer therapy, and wound healing. The manuscript emphasizes the significance of bioinspired polymers in expanding biomedical applications, addressing healthcare challenges, and improving outcomes. By highlighting these achievements, this manuscript highlights the transformative impact of bioinspired polymers in biomedical engineering and sets the stage for further research and development in the field. Biomedicine ; Regenerative medicine ; Nanotechnology ; Transformative learning ; Tissue engineering ; Materials science ; Cancer therapy ; Biomedical engineering ; Engineering ; Cancer ; Medicine ; Chemistry ; Bioinformatics ; Biology Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Polymer Surface Interaction Studies
Authors: Zeyuan Sun | Brian Khau | Hao Dong | Christopher J. Takacs | Shuhan Yuan | Mengting Sun | Bar Mosevitzky Lis | Dang D. Nguyen | Elsa Reichmanis
Source: Chemistry of Materials (article, 2023-11-02)
Field: Materials Science — Polymers and Plastics

Carboxyl-Alkyl Functionalized Conjugated Polyelectrolytes for High Performance Organic Electrochemical Transistors Contemporary design principles for organic mixed ionic electronic conductors (OMIECs) are mostly based on the ethylene glycol moiety, which may not be representative of the OMIEC class as a whole. Furthermore, glycolated polymers can be difficult to synthesize and process effectively. As an emerging alternative, we present a series of polythiophenes functionalized with a hybrid carboxyl-alkyl side chain. By variation of the alkyl spacer length, a comprehensive evaluation of both the impact of carboxylic acid functionalization and alkyl spacer length was conducted. COOH-functionalization endows the polymer with preferential intrinsic low-swelling behavior and water processability to yield solvent-resistant conjugated polyelectrolytes while retaining substantial electroactivity in aqueous environments. Advanced in situ techniques, including time-resolved spectroelectrochemistry and Raman spectroscopy, are used to interrogate the materials' microstructure, ionic-electronic coupling, and operational stability in devices. To compare these materials' performance to state-of-the-art technology for the design of OMIECs, we benchmarked the materials and demonstrated significant application potential in both planar and interdigitated organic electrochemical transistors (OECTs). The polythiophene bearing carboxyl-butyl side chains exhibits greater electrochemical performance and faster doping kinetics within the polymer series, with a record-high OECT performance among conjugated polyelectrolytes ([μ<i>C</i>*]<sub>pOECT</sub> = 107 ± 4 F cm<sup>-1</sup> V<sup>-1</sup> s<sup>-1</sup>). The results provide an enhanced understanding of structure-property relationships for conjugated polyelectrolytes operating in aqueous media and expand the materials options for future OMIEC development. Further, this work demonstrates the potential for conjugated polymers bearing alkyl-COOH side chains as a path toward robust OMIEC designs that may facilitate further facile (bio)chemical functionalization for a range of (bio)sensing applications. Alkyl ; Polythiophene ; Materials science ; Polyelectrolyte ; Side chain ; Conjugated system ; Polymer ; Surface modification ; Organic electronics ; Polymer chemistry ; Conductive polymer ; Chemical engineering ; Organic chemistry ; Nanotechnology ; Chemistry ; Transistor Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Organic Electronics and Photovoltaics
Authors: Fanlin Tu | Zecong Ye | Yingxiao Mu | Xuwei Luo | Liyun Liao | Dehua Hu | Shaomin Ji | Zhiyong Yang | Zhenguo Chi | Yanping Huo
Source: Advanced Science (article, 2023-04-29)
Field: Materials Science — Materials Chemistry

Photoinduced Radical Persistent Luminescence in Semialiphatic Polyimide System with Temperature and Humidity Resistance Organic persistent luminescence (pL) systems with photoresponsive dynamic features have valuable applications in the fields of data encryption, anticounterfeiting, and bioimaging. Photoinduced radical luminescent materials have a unique luminous mechanism with the potential to achieve dynamic pL. It is extremely challenging to obtain radical pL under ambient conditions; on account of it, it is unstable in air. Herein, a new semialiphatic polyimide-based polymer (A0) is developed, which can achieve dynamic pL through reversible conversion of radical under photoexcitation. A "joint-donor-spacer-acceptor" molecular design strategy is applied to effectively modulate the intramolecular charge-transfer and charge-transfer complex interactions, resulting in effective protection of the radical generated under photoirradiation. Meanwhile, polyimide-based polymers of A1-A4 are obtained by doping different amine-containing fluorescent dyes to modulate the dynamic afterglow color from green to red via the triplet to singlet Förster resonance energy-transfer pathway. Notably, benefiting from the structural characteristics of the polyimide-based polymer, A0-A4 have excellent processability, thermal stability, and mechanical properties and can be applied directly in extreme environments such as high temperatures and humidity. Polyimide ; Materials science ; Luminescence ; Photochemistry ; Photoexcitation ; Polymer ; Acceptor ; Intramolecular force ; Singlet state ; Photoluminescence ; Photoinduced electron transfer ; Optoelectronics ; Nanotechnology ; Electron transfer ; Chemistry ; Composite material ; Excited state ; Organic chemistry Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Synthesis and Properties of Aromatic Compounds
Authors: Zaiyun Lin | Shiqiu Yin | Lei Shi | Wenbiao Zhou | Yingsheng Zhang
Source: Journal of Chemical Information and Modeling (article, 2023-03-22)
Field: Materials Science — Materials Chemistry

G2GT: Retrosynthesis Prediction with Graph-to-Graph Attention Neural Network and Self-Training Retrosynthesis prediction, the task of identifying reactant molecules that can be used to synthesize product molecules, is a fundamental challenge in organic chemistry and related fields. To address this challenge, we propose a novel graph-to-graph transformation model, G2GT. The model is built on the standard transformer structure and utilizes graph encoders and decoders. Additionally, we demonstrate the effectiveness of self-training, a data augmentation technique that utilizes unlabeled molecular data, in improving the performance of the model. To further enhance diversity, we propose a weak ensemble method, inspired by reaction-type labels and ensemble learning. This method incorporates beam search, nucleus sampling, and top-<i>k</i> sampling to improve inference diversity. A simple ranking algorithm is employed to retrieve the final top-10 results. We achieved new state-of-the-art results on both the USPTO-50K data set, with a top-1 accuracy of 54%, and the larger more challenging USPTO-Full data set, with a top-1 accuracy of 49.3% and competitive top-10 results. Our model can also be generalized to all other graph-to-graph transformation tasks. Data and code are available at https://github.com/Anonnoname/G2GT_2. Computer science ; Retrosynthetic analysis ; Graph ; Training set ; Artificial intelligence ; Machine learning ; Inference ; Autoencoder ; Data mining ; Molecular graph ; Data sampling ; Artificial neural network ; Theoretical computer science Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Graph Neural Networks
Authors: Jéssica Silva Fernandes | David Fernandes | Marcelo F. Pistonesi | Paulo Henrique Gonçalves Dias Diniz
Source: Food Chemistry (article, 2023-04-18)
Field: Chemistry — Analytical Chemistry

Tea authentication and determination of chemical constituents using digital image-based fingerprint signatures and chemometrics Chemometrics ; Fingerprint (computing) ; Partial least squares regression ; Mathematics ; Artificial intelligence ; Flavor ; Statistics ; Pattern recognition (psychology) ; Food science ; Biological system ; Chemistry ; Computer science ; Chromatography ; Biology Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Tea Polyphenols and Effects
Authors: Qinhui Ren | Yufu Ma | Fuhua Wei | Lan Qin | Hongliang Chen | Zhao Liang | Siyuan Wang
Source: Green Processing and Synthesis (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Preparation of Zr-MOFs for the adsorption of doxycycline hydrochloride from wastewater Abstract Zr-metal-organic frameworks (Zr-MOFs) were prepared by a solvothermal method and characterized by X-ray diffraction, scanning electron microscopy, and thermogravimetry. Zr-MOFs were used to remove doxycycline hydrochloride (DOC) from wastewater. According to the experimental results, the maximum adsorption capacity of DOC by Zr-MOFs within 5 h was 148.7 mg·g −1 . From the pseudo-second-order kinetics model, all R 2 values were greater than 0.99, which proved that the adsorption of DOC by Zr-MOFs was consistent with practice. According to the Freundlich isotherm model, the adsorption of DOC by Zr-MOFs proceeded via multilayer adsorption. The aforementioned results show that Zr-MOFs have good application prospects for removing DOC from wastewater. Adsorption ; Freundlich equation ; Thermogravimetry ; Wastewater ; Materials science ; Scanning electron microscope ; Nuclear chemistry ; Chemical engineering ; Kinetics ; Metal-organic framework ; Inorganic chemistry ; Chemistry ; Organic chemistry ; Waste management ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Tamal Krishna Paul | Md. Shohan Parvez | Chowdhury Mashfik Ahmed
Source: ChemElectroChem (article, 2023-12-22)
Field: Materials Science — Materials Chemistry

Recent Progress and Prospects of MXene/Cellulose‐Based Composite Electrodes: A Sustainable Pathway towards Supercapacitor Application Abstract MXenes, a group of two‐dimensional (2D) metal carbides and nitrides, have emerged as promising electrode materials for supercapacitors. This is primarily attributed to their inherent metal‐like electrical conductivity, layered structure, surface redox reactivity, and superior pseudocapacitance through surface functional groups. Owing to its promising features, this material suffers from low mechanical strength, restacking, and unprecedented oxidation. As a result, balancing the electrochemical performance becomes challenging, eventually impeding its potential applications in lightweight, flexible supercapacitor applications. Recent strategies are centered on lighter and more stable filler materials to tackle these issues. Among these, cellulose is considered one of the most effective renewable materials because of its biocompatibility, thermal stability, high surface area, and mechanical reinforcement. Moreover, nanocellulose is capable of hosting other functional materials on its reactive surfaces, ensuring better ion accessibility, and can be used as an electrolyte separator membrane. This review paper aims to provide a comprehensive overview of recent advances in the fabrication strategy, deterministic parameters for capacitive energy‐storage devices, electrochemical behavior, and the performance of MXene/cellulose‐based electrodes in its three‐dimensional aspect (1D, 2D and 3D) for supercapacitor application. Lastly, this review will outline the challenges and prospects of MXene/cellulose‐based composite electrodes in real‐life supercapacitor applications. MXenes ; Supercapacitor ; Materials science ; Pseudocapacitance ; Nanotechnology ; Surface modification ; Composite number ; Nanocellulose ; Cellulose ; Electrode ; Electrochemistry ; Composite material ; Chemical engineering ; Chemistry MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Graphene and Nanomaterials Applications
Authors: Zaheer Ud Din Babar | Ali Raza | A. Cassinese | Vincenzo Iannotti
Source: Molecules (review, 2023-02-28)
Field: Materials Science — Materials Chemistry

Two Dimensional Heterostructures for Optoelectronics: Current Status and Future Perspective Researchers have found various families of two-dimensional (2D) materials and associated heterostructures through detailed theoretical work and experimental efforts. Such primitive studies provide a framework to investigate novel physical/chemical characteristics and technological aspects from micro to nano and pico scale. Two-dimensional van der Waals (vdW) materials and their heterostructures can be obtained to enable high-frequency broadband through a sophisticated combination of stacking order, orientation, and interlayer interactions. These heterostructures have been the focus of much recent research due to their potential applications in optoelectronics. Growing the layers of one kind of 2D material over the other, controlling absorption spectra via external bias, and external doping proposes an additional degree of freedom to modulate the properties of such materials. This mini review focuses on current state-of-the-art material design, manufacturing techniques, and strategies to design novel heterostructures. In addition to a discussion of fabrication techniques, it includes a comprehensive analysis of the electrical and optical properties of vdW heterostructures (vdWHs), particularly emphasizing the energy-band alignment. In the following sections, we discuss specific optoelectronic devices, such as light-emitting diodes (LEDs), photovoltaics, acoustic cavities, and biomedical photodetectors. Furthermore, this also includes a discussion of four different 2D-based photodetector configurations according to their stacking order. Moreover, we discuss the challenges that remain to be addressed in order to realize the full potential of these materials for optoelectronics applications. Finally, as future perspectives, we present some key directions and express our subjective assessment of upcoming trends in the field. Heterojunction ; Stacking ; Materials science ; Optoelectronics ; Nanotechnology ; Diode ; Photodetector ; Photovoltaics ; Engineering physics ; Computer science ; Photovoltaic system ; Physics ; Electrical engineering ; Engineering 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Ying Liu | Xiangbin Yin | Michael G. B. Drew | Yue Liu
Source: Non-Metallic Material Science (article, 2023-05-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Reflection Loss is a Parameter for Film, not Material In studies of microwave absorption in the current literature, theories such as reflection loss, impedance matching, the delta function, and the quarter-wavelength model have been inappropriately applied. As shown in this case study, these problems need to be corrected as they are representative of similar work in the literature. Reflection (computer programming) ; Microwave ; Reflection loss ; Electrical impedance ; Impedance matching ; Function (biology) ; Optics ; Absorption (acoustics) ; Quarter (Canadian coin) ; Work (physics) ; Wavelength ; Current (fluid) ; Materials science ; Physics ; Computer science ; Telecommunications ; History ; Thermodynamics Electromagnetic wave absorption materials ; Microwave and Dielectric Measurement Techniques ; Photonic Crystals and Applications