jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jianfeng Bao | Shuangshaung Guo | Dandan Fan | Jingliang Cheng | Yong Zhang | Xin Pang
Source: Ultrasonics Sonochemistry (article, 2023-08-28)
Field: Materials Science — Materials Chemistry

Sonoactivated Nanomaterials: A potent armament for wastewater treatment The world is currently facing a critical issue of water pollution, with wastewater being a major contributor. It comes from different types of pollutants, including industrial, medical, agricultural, and domestic. Effective treatment of wastewater requires efficient degradation of pollutants and carcinogens prior to discharge. Commonly used methods for wastewater treatment include filtration, adsorption, biodegradation, advanced oxidation processes, and Fenton oxidation, among others.The sonochemical effect refers to the decomposition, oxidation, reduction, and other reactions of pollutant molecules in wastewater upon ultrasound activation, achieving pollutants removal. Furthermore, the micro-flow effect generated by ultrasonic waves creates tiny bubbles and eddies. This significantly increases the contact area and exchange speed of pollutants and dissolved oxygen, thereby accelerating pollutant degradation. Currently, ultrasonic-assisted technology has emerged as a promising approach due to its strong oxidation ability, simple and cheap equipments, and minimal secondary pollution. However, the use of ultrasound in wastewater treatment has some limitations, such as high energy consumption, lengthy treatment time, limited water treatment capacity, stringent water quality requirements, and unstable treatment effects. To address these issues, the combination of enhanced ultrasound with nanotechnology is proposed and has shown great potential in wastewater treatment. Such a combination can greatly improve the efficiency of ultrasonic oxidation, resulting in an improved performance of wastewater purification. This article presents recent progress in the development of sonoactivated nanomaterials for enhanced wastewater disposal. Such nanomaterials are systematically classified and discussed. Potential challenges and future prospects of this emerging technology are also highlighted. Wastewater ; Pollutant ; Sewage treatment ; Environmental science ; Industrial wastewater treatment ; Pollution ; Waste management ; Environmental engineering ; Chemistry ; Engineering ; Ecology Ultrasound and Cavitation Phenomena ; Advanced oxidation water treatment ; Hydrogen's biological and therapeutic effects
Authors: Ricardo M. S. Sendão | Joaquim C. G. Esteves da Silva | Luís Pinto da Silva
Source: Catalysts (review, 2023-01-12)
Field: Materials Science — Materials Chemistry

Applications of Fluorescent Carbon Dots as Photocatalysts: A Review Carbon dots (CDs) have attracted considerable interest from the scientific community due to their exceptional properties, such as high photoluminescence, broadband absorption, low toxicity, water solubility and (photo)chemical stability. As a result, they have been applied in several fields, such as sensing, bioimaging, artificial lighting and catalysis. In particular, CDs may act as sole photocatalysts or as part of photocatalytic nanocomposites. This study aims to provide a comprehensive review on the use of CDs as sole photocatalysts in the areas of hydrogen production via water splitting, photodegradation of organic pollutants and photoreduction and metal removal from wastewaters. Furthermore, key limitations preventing a wider use of CDs as photocatalysts are pointed out. It is our hope that this review will serve as a basis on which researchers may find useful information to develop sustainable methodologies for the synthesis and use of photocatalytic CDs. Photocatalysis ; Photodegradation ; Nanotechnology ; Materials science ; Biochemical engineering ; Catalysis ; Chemistry ; Organic chemistry ; Engineering Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Enrico Di Lucente | Michele Simoncelli | Nicola Marzari
Source: Physical Review Research (article, 2023-08-23)
Field: Materials Science — Materials Chemistry

Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites Skutterudites are crystals with a cagelike structure that can be augmented with filler atoms (``rattlers''), usually leading to a reduction in thermal conductivity that can be exploited for thermoelectric applications. Here, we leverage the recently introduced Wigner formulation of thermal transport to elucidate the microscopic physics underlying heat conduction in skutterudites, showing that filler atoms can drive a crossover from the Boltzmann to the Wigner regimes of thermal transport, i.e., from particlelike conduction to wavelike tunneling. At temperatures where the thermoelectric efficiency of skutterudites is largest, wavelike tunneling can become comparable to particlelike propagation. We define a Boltzmann deviation descriptor able to differentiate the two regimes and relate the competition between the two mechanisms to the materials' chemistry, providing a design strategy to select rattlers and identify optimal compositions for thermoelectric applications. Thermoelectric effect ; Condensed matter physics ; Thermal conduction ; Thermal conductivity ; Quantum tunnelling ; Crossover ; Thermal ; Transport theory ; Materials science ; Boltzmann constant ; Thermoelectric materials ; Leverage (statistics) ; Physics ; Boltzmann equation ; Statistical physics ; Thermodynamics ; Computer science Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Topological Materials and Phenomena
Authors: Junhwa Seong | Youngsun Jeon | Younghwan Yang | Trevon Badloe | Junsuk Rho
Source: International Journal of Precision Engineering and Manufacturing-Green Technology (article, 2023-11-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Cost-Effective and Environmentally Friendly Mass Manufacturing of Optical Metasurfaces Towards Practical Applications and Commercialization Abstract Optical metasurfaces consisting of two-dimensional nanostructures have rapidly developed over the past two decades thanks to their potential for use as optical components, such as metalenses or metaholograms, with ultra-compact form factors. Despite these rapid developments, major challenges for the commercialization of metasurfaces still remain: namely their mass production and use in real-life devices. A lot of effort has been made to overcome the limitations of electron beam lithography which is commonly used to fabricate metasurfaces. However, a breakthrough in mass production is still required to bring the cost of metasurfaces down into the price range of conventional optics. This review covers deep-ultraviolet lithography, nanoimprint lithography, and self-assembly-based fabrication processes that have the potential for the mass production of both cost-effective and environmentally friendly metasurfaces. We then discuss metalenses and future displays/sensors that are expected to take advantage of these mass-produced metasurfaces. The potential applications of mass-produced optical metasurfaces will open a new realm for their practical applications and commercialization. Commercialization ; Lithography ; Nanotechnology ; Environmentally friendly ; Nanoimprint lithography ; Photolithography ; Materials science ; Extreme ultraviolet lithography ; Next-generation lithography ; Fabrication ; Electron-beam lithography ; Optoelectronics ; Resist ; Business Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Photonic Crystals and Applications
Authors: Andrew Rohskopf | C. Sievers | Nicholas Lubbers | Mary Alice Cusentino | James Goff | Jan Janßen | Megan McCarthy | David Montes de Oca Zapiain | Svetoslav Nikolov | Khachik Sargsyan | Dionysios Sema | Ember Sikorski | Logan Williams | Aidan P. Thompson | Mitchell Wood
Source: The Journal of Open Source Software (article, 2023-04-06)
Field: Materials Science — Materials Chemistry

FitSNAP: Atomistic machine learning with LAMMPS Chemical and physical properties of complex materials emerge from the collective motions of the constituent atoms.These motions are in turn determined by a variety of interatomic interactions mediated by the local redistribution of valence electrons about the fixed core electrons and nuclear charges.Scientific and engineering advances in materials science, chemistry, and many related fields benefit from our ability to directly sample the equilibrium and kinetic probability distributions of large collections of atoms and molecules.Classical molecular dynamics (MD) is a widely used simulation method in which Newton's equations of motion are numerically integrated forward in time to generate representative atomic trajectories of the atoms, from which insight into a wide range of material behaviors can be obtained.This simulation technique is not restricted to the definition of particles as atoms, but is generalizable to other types of interacting particles, such as coarse-grained beads in polymers, discrete elements representing granular materials, and fluid mass elements in dissipative particle dynamics.While all of these simulation methods use the same core algorithms as MD, we restrict our discussion here to the treatment of interactions between atoms.Rohskopf et al. ( 2023). Computer science ; Artificial intelligence ; Cognitive science ; Psychology Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Mass Spectrometry Techniques and Applications
Authors: Yunxi Huang | Zhanling Ding | Yutong Li | Fengna Xi | Junjie Liu
Source: Molecules (article, 2023-06-06)
Field: Materials Science — Materials Chemistry

Magnetic Nanozyme Based on Loading Nitrogen-Doped Carbon Dots on Mesoporous Fe3O4 Nanoparticles for the Colorimetric Detection of Glucose The simple and accurate monitoring of blood glucose level is of great significance for the prevention and control of diabetes. In this work, a magnetic nanozyme was fabricated based on loading nitrogen-doped carbon dots (N-CDs) on mesoporous Fe<sub>3</sub>O<sub>4</sub> nanoparticles for the colorimetric detection of glucose in human serum. Mesoporous Fe<sub>3</sub>O<sub>4</sub> nanoparticles were easily synthesized using a solvothermal method, and N-CDs were then prepared in situ and loaded on the Fe<sub>3</sub>O<sub>4</sub> nanoparticles, leading to a magnetic N-CDs/Fe<sub>3</sub>O<sub>4</sub> nanocomposite. The N-CDs/Fe<sub>3</sub>O<sub>4</sub> nanocomposite exhibited good peroxidase-like activity and could catalyze the oxidation of the colorless enzyme substrate 3,3',5,5'-tetramethylbenzidine (TMB) to blue TMB oxide (ox-TMB) in the presence of hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>). When the N-CDs/Fe<sub>3</sub>O<sub>4</sub> nanozyme was combined with glucose oxidase (Gox), Gox catalyzed the oxidization of glucose, producing H<sub>2</sub>O<sub>2</sub> and leading to the oxidation of TMB under the catalysis of the N-CDs/Fe<sub>3</sub>O<sub>4</sub> nanozyme. Based on this mechanism, a colorimetric sensor was constructed for the sensitive detection of glucose. The linear range for glucose detection was from 1 to 180 μM, and the limit of detection (LOD) was 0.56 μM. The recovered nanozyme through magnetic separation showed good reusability. The visual detection of glucose was also realized by preparing an integrated agarose hydrogel containing the N-CDs/Fe<sub>3</sub>O<sub>4</sub> nanozyme, glucose oxidase, and TMB. The colorimetric detection platform has an enormous potential for the convenient detection of metabolites. Glucose oxidase ; Detection limit ; Hydrogen peroxide ; Nanoparticle ; Nanocomposite ; Magnetic nanoparticles ; Chemistry ; Mesoporous material ; Catalysis ; Mesoporous silica ; Nanotechnology ; Nuclear chemistry ; Biosensor ; Materials science ; Chromatography ; Organic chemistry Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: Antony V. Samrot | Mahendran Sathiyasree | Sadiq Batcha Abdul Rahim | R. Emilin Renitta | Kasirajan Kasipandian | Sivasuriyan Krithika Shree | Deenadhayalan Rajalakshmi | Nagarajan Shobana | S. Dhiva | Sasi Abirami | Sridevi Visvanathan | Basanta Kumar Mohanty | Gokul Shankar Sabesan | Suresh V. Chinni
Source: Polymers (review, 2023-03-19)
Field: Materials Science — Biomaterials

Scaffold Using Chitosan, Agarose, Cellulose, Dextran and Protein for Tissue Engineering—A Review Biological macromolecules like polysaccharides/proteins/glycoproteins have been widely used in the field of tissue engineering due to their ability to mimic the extracellular matrix of tissue. In addition to this, these macromolecules are found to have higher biocompatibility and no/lesser toxicity when compared to synthetic polymers. In recent years, scaffolds made up of proteins, polysaccharides, or glycoproteins have been highly used due to their tensile strength, biodegradability, and flexibility. This review is about the fabrication methods and applications of scaffolds made using various biological macromolecules, including polysaccharides like chitosan, agarose, cellulose, and dextran and proteins like soy proteins, zein proteins, etc. Biopolymer-based nanocomposite production and its application and limitations are also discussed in this review. This review also emphasizes the importance of using natural polymers rather than synthetic ones for developing scaffolds, as natural polymers have unique properties, like high biocompatibility, biodegradability, accessibility, stability, absence of toxicity, and low cost. Biocompatibility ; Biopolymer ; Chitosan ; Tissue engineering ; Agarose ; Cellulose ; Dextran ; Biodegradation ; Polysaccharide ; Polymer ; Materials science ; Scaffold ; Chemistry ; Macromolecule ; Biochemistry ; Organic chemistry ; Biomedical engineering Electrospun Nanofibers in Biomedical Applications ; Graphene and Nanomaterials Applications ; Bone Tissue Engineering Materials
Authors: Natashya Falcone | Menekşe Ermis | Dilara Göksu Tamay | Marvin Mecwan | Mahsa Monirizad | Tess Grett Mathes | Vadim Jucaud | Auveen Choroomi | Natan Roberto de Barros | Yangzhi Zhu | Nihal Engin Vrana | Heinz‐Bernhard Kraatz | Han‐Jun Kim | Ali Khademhosseini
Source: Advanced Healthcare Materials (review, 2023-05-31)
Field: Materials Science — Biomaterials

Peptide Hydrogels as Immunomaterials and Their Use in Cancer Immunotherapy Delivery Peptide-based hydrogel biomaterials have emerged as an excellent strategy for immune system modulation. Peptide-based hydrogels are supramolecular materials that self-assemble into various nanostructures through various interactive forces (i.e., hydrogen bonding and hydrophobic interactions) and respond to microenvironmental stimuli (i.e., pH, temperature). While they have been reported in numerous biomedical applications, they have recently been deemed promising candidates to improve the efficacy of cancer immunotherapies and treatments. Immunotherapies seek to harness the body's immune system to preemptively protect against and treat various diseases, such as cancer. However, their low efficacy rates result in limited patient responses to treatment. Here, the immunomaterial's potential to improve these efficacy rates by either functioning as immune stimulators through direct immune system interactions and/or delivering a range of immune agents is highlighted. The chemical and physical properties of these peptide-based materials that lead to immuno modulation and how one may design a system to achieve desired immune responses in a controllable manner are discussed. Works in the literature that reports peptide hydrogels as adjuvant systems and for the delivery of immunotherapies are highlighted. Finally, the future trends and possible developments based on peptide hydrogels for cancer immunotherapy applications are discussed. Self-healing hydrogels ; Immune system ; Immunotherapy ; Adjuvant ; Cancer immunotherapy ; Nanotechnology ; Peptide ; Cancer ; Supramolecular chemistry ; Materials science ; Cancer research ; Medicine ; Chemistry ; Immunology ; Internal medicine ; Biochemistry Supramolecular Self-Assembly in Materials ; RNA Interference and Gene Delivery ; Nanoplatforms for cancer theranostics
Authors: Mohsen Doust Mohammadi | Nikolaos Patsalidis | Somnath Bhowmick | Vagelis Harmandaris | George Biskos
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations We provide a comprehensive investigation of intermolecular interactions between atmospheric gaseous pollutants, including CH<sub>4</sub>, CO, CO<sub>2</sub>, NO, NO<sub>2</sub>, SO<sub>2</sub>, as well as H<sub>2</sub>O and Ag<sub><i>n</i></sub> (<i>n</i> = 1-22) or Au<sub><i>n</i></sub> (<i>n</i> = 1-20) atomic clusters. The optimized geometries of all the systems investigated in our study were determined using density functional theory (DFT) with M06-2X functional and SDD basis set. The PNO-LCCSD-F12/SDD method was used for more accurate single-point energy calculations. Compared to their isolated states, the structures of the Ag<sub><i>n</i></sub> and Au<sub><i>n</i></sub> clusters undergo severe deformations upon adsorption of the gaseous species, which become more significant as the size of the clusters decreases. Considering that, in addition to adsorption energy, we have determined the interaction and deformation energy of all the systems. All our calculations consistently show that among the gaseous species examined, SO<sub>2</sub> and NO<sub>2</sub> exhibit a higher preference for adsorption on both types of clusters, with a slightly higher preference for the Ag clusters compared to the Au clusters, with the SO<sub>2</sub>/Ag<sub>16</sub> system exhibiting the lowest adsorption energy. The type of intermolecular interactions was investigated through wave function analyses, including natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM), showing that NO<sub>2</sub> and SO<sub>2</sub> are chemisorbed on the Ag<sub><i>n</i></sub> and Au<sub><i>n</i></sub> atomic clusters, whereas the other gas molecules exhibit a much weaker interaction with them. The reported data can be used as input parameters for molecular dynamics simulations to study the selectivity of atomic clusters towards specific gases under ambient conditions, as well as to design materials that take advantage of the studied intermolecular interactions. Intermolecular force ; Adsorption ; Natural bond orbital ; Chemistry ; Molecule ; Density functional theory ; Atoms in molecules ; Interaction energy ; Chemical physics ; Basis set ; Physical chemistry ; Computational chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Advanced Chemical Physics Studies ; nanoparticles nucleation surface interactions
Authors: Sajjad Ahmad | Momin Khan | Aftab Alam | Amar Ajmal | Abdul Wadood | Abdullah F. Alasmari | Metab Alharbi | Abdulrahman Alshammari | Abdul Shakoor
Source: RSC Advances (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Novel flurbiprofen clubbed oxadiazole derivatives as potential urease inhibitors and their molecular docking study In this study, twenty eight novel oxadiazole derivatives (5-32) of the marketed available non-steroidal anti-inflammatory drug (NSAID), (<i>S</i>)-flurbiprofen (1), were synthesized <i>via</i> I<sub>2</sub> mediated cyclo-addition reaction in better yields. The synthesized hydrazone-Schiff bases were cyclized with iodine by using potassium hydroxide as a base in DMSO solvent to obtain oxadiazole derivatives (5-32). Structures of the synthesized products were confirmed with HR-ESI-MS, <sup>1</sup>H-NMR spectroscopy and CHN analysis. After structure confirmations all analogs were evaluated for urease (<i>in vitro</i>) inhibitory activity. Amongst the series, fourteen compounds 20, 26, 30, 24, 21, 16, 28, 31, 32, 7, 19, 13, 10, and 6 were found to be excellent inhibitors of urease enzyme, having IC<sub>50</sub> values of 12 ± 0.9 to 20 ± 0.5 μM, better than the standard thiourea (IC<sub>50</sub> = 22 ± 2.2 μM), whereas the remaining fourteen derivatives displayed good to moderate activity. The <i>in silico</i> study was executed to analyse the interaction between the active site of the enzyme (urease) and the produced compounds. The docking study revealed that compounds 20, 26, 30, 24, 21, 16, 28, 31, 32, 7, 19, 13, 10, and 6 had lower docking scores than the standard compound thiourea and revealed better interactions with the urease enzyme. Flurbiprofen ; Oxadiazole ; Urease ; Chemistry ; Docking (animal) ; Combinatorial chemistry ; Pharmacology ; Enzyme ; Biochemistry ; Organic chemistry ; Medicine Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Elena Hayes | Derek Greene | Colm P. O’Donnell | Norah O’Shea | Mark A. Fenelon
Source: Frontiers in Nutrition (review, 2023-01-11)
Field: Chemistry — Analytical Chemistry

Spectroscopic technologies and data fusion: Applications for the dairy industry Increasing consumer awareness, scale of manufacture, and demand to ensure safety, quality and sustainability have accelerated the need for rapid, reliable, and accurate analytical techniques for food products. Spectroscopy, coupled with Artificial Intelligence-enabled sensors and chemometric techniques, has led to the fusion of data sources for dairy analytical applications. This article provides an overview of the current spectroscopic technologies used in the dairy industry, with an introduction to data fusion and the associated methodologies used in spectroscopy-based data fusion. The relevance of data fusion in the dairy industry is considered, focusing on its potential to improve predictions for processing traits by chemometric techniques, such as principal component analysis (PCA), partial least squares regression (PLS), and other machine learning algorithms. Principal component analysis ; Sensor fusion ; Dairy industry ; Partial least squares regression ; Chemometrics ; Computer science ; Data quality ; Relevance (law) ; Data mining ; Process engineering ; Artificial intelligence ; Biochemical engineering ; Engineering ; Machine learning ; Chemistry ; Food science Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Identification and Quantification in Food