jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ying Zhang | Ke Ren | William Yi Wang | Xingyu Gao | Ruihao Yuan | Jun Wang | Yiguang Wang | Haifeng Song | Xiubing Liang | Jinshan Li
Source: Journal of Material Science and Technology (article, 2023-07-04)
Field: Materials Science — Materials Chemistry

Discovering the ultralow thermal conductive A2B2O7-type high-entropy oxides through the hybrid knowledge-assisted data-driven machine learning Materials science ; Electrical conductor ; Thermal ; Entropy (arrow of time) ; Artificial intelligence ; Machine learning ; Computer science ; Composite material ; Thermodynamics Electronic and Structural Properties of Oxides ; High Entropy Alloys Studies ; High-Temperature Coating Behaviors
Authors: Ajay Patel | Payal Patel | Manisha Parmar | Haren B. Gosai
Source: Chemical Engineering Journal (article, 2023-12-14)
Field: Materials Science — Biomaterials

Employing RSM and ANN-based applications for modelling enhanced bacterial cellulose production from pineapple peel waste using Komagateibacter saccharivorans APPK1 Response surface methodology ; Mean squared error ; Mathematics ; Cellulose ; Biological system ; Pulp and paper industry ; Artificial neural network ; Absolute deviation ; Process engineering ; Biotechnology ; Computer science ; Engineering ; Statistics ; Machine learning ; Chemical engineering ; Biology Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Electrohydrodynamics and Fluid Dynamics
Authors: Bianca Baldassarri | Jiangang He | Abhijith Gopakumar | Sean D. Griesemer | Adolfo J.A. Salgado-Casanova | Tzu-chen Liu | Steven B. Torrisi | Chris Wolverton
Source: Chemistry of Materials (article, 2023-12-04)
Field: Materials Science — Materials Chemistry

Oxygen Vacancy Formation Energy in Metal Oxides: High-Throughput Computational Studies and Machine-Learning Predictions The oxygen vacancy formation energy (ΔEvf) governs defect concentrations alongside the entropy and is a useful metric to perform materials selection for a variety of applications. However, density functional theory (DFT) calculations of ΔEvf come at a greater computational cost than the typical bulk calculations available in materials databases due to the involvement of multiple vacancy-containing supercells. As a result, available repositories of direct calculations of ΔEvf remain relatively scarce, and the development of machine-learning models capable of delivering accurate predictions is of interest. In the present work, we address both such points. We first report the results of new high-throughput DFT calculations of oxygen vacancy formation energies of the different unique oxygen sites in over 1000 different oxide materials, with a large portion of the calculations, and of the discussion, focusing on perovskite-type and pyrochlore-type oxides. Together, the over 2500 ΔEvf calculations form the largest data set of directly computed oxygen vacancy formation energies to date, to our knowledge. We then utilize such a data set to train random forest models with different sets of features, examining both novel features introduced in this work and ones previously employed in the literature. We demonstrate the benefits of including features that contain information specific to the vacancy site and account for both cation identity and oxidation state and achieve a mean absolute error upon prediction of ∼0.3 eV/O, which is comparable to the accuracy observed upon comparison of DFT computations of oxygen vacancy formation energy and experimental results. Finally, we exemplify the predictive power of the developed models in the search for new compounds for solar-thermochemical water-splitting applications, finding over 250 new AA′BB′O6 double perovskite candidates. Density functional theory ; Vacancy defect ; Binding energy ; Materials science ; Chemistry ; Chemical physics ; Computational chemistry ; Statistical physics ; Computer science ; Physics ; Atomic physics ; Crystallography Electronic and Structural Properties of Oxides ; Machine Learning in Materials Science ; Nuclear Materials and Properties
Authors: Nazia Tabassum | Rameez Ahmad Aftab | Owais Yousuf | Sadaf Ahmad | Sadaf Zaidi
Source: Journal of Food Engineering (article, 2023-05-08)
Field: Materials Science — Biomaterials

Application of nanoemulsion based edible coating on fresh-cut papaya Coating ; Moisture ; Shelf life ; Scanning electron microscope ; Food science ; Materials science ; Sonication ; Water content ; Chemistry ; Chromatography ; Composite material Nanocomposite Films for Food Packaging ; Postharvest Quality and Shelf Life Management ; Proteins in Food Systems
Authors: Rafael B. Araujo | Tomas Edvinsson
Source: Journal of Materials Chemistry A (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

N<sub>2</sub> adsorption on high-entropy alloy surfaces: unveiling the role of local environments A theoretical framework and analysis are presented that can be generally used for any complex material surface where an adsorption or interaction at single sites can be modulated by the electronic structure of the local environment. Adsorption ; Alloy ; Materials science ; Chemical physics ; Electronic structure ; Entropy (arrow of time) ; Statistical physics ; Nanotechnology ; Thermodynamics ; Chemistry ; Physical chemistry ; Physics ; Computational chemistry ; Metallurgy Catalytic Processes in Materials Science ; Ammonia Synthesis and Nitrogen Reduction ; Semiconductor materials and devices
Authors: Wenyang Li | Piao Xu | Ziwei Wang | Yangzhuo He | Hong Qin | Ying Zeng | Yicheng Li | Zhengyan Zhang | Jing Gao
Source: Materials Chemistry Frontiers (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

MOFs meet membrane: application in water treatment and separation Metal–organic frameworks (MOFs) are solid crystalline materials formed by the self-assembly of organic ligands and metal ions or clusters. Combining the advantages of membrane separation and MOFs, MOFs-based membranes are used in water treatment. Membrane ; Metal-organic framework ; Materials science ; Gas separation ; Chemical engineering ; Metal ions in aqueous solution ; Metal ; Nanotechnology ; Water treatment ; Separation (statistics) ; Portable water purification ; Organic chemistry ; Chemistry ; Adsorption ; Metallurgy ; Waste management ; Engineering ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Membrane Separation Technologies
Authors: Abdul Basit | Jiwu Xin | G. Murtaza | Lei Wei | Abdul Hameed | Wang Guoyu | Jiyan Dai
Source: EcoMat (review, 2023-06-28)
Field: Materials Science — Materials Chemistry

Recent advances, challenges, and perspective of copper‐based liquid‐like thermoelectric chalcogenides: A review Abstract As a group of emerging liquid‐like thermoelectric materials for waste heat recovery into useful energy, di‐chalcogenides Cu 2 (S, Se, Te) have been considered as superionic thermoelectric materials. Due to their highly disordered degree of Cu‐ion in the crystal lattice, Cu 2 (S, Se, Te) compounds can exhibit ultralow thermal conductivity, and in the meantime, their rigid sublattice can decently maintain the electrical performance, making them distinct from other state‐of‐the‐art thermoelectric materials. This review summarizes the well‐designed strategies to realize the impressive performance in thermoelectric materials and their modules by linking the adopted approaches such as defect engineering, interfaces, nano‐porous inclusions, thin films, dislocations, nano‐inclusions, and polycrystalline bulks etc., with the moderate design of the device. Some recent reports are selected to outline the fundamentals, underlined challenges, outlooks, and future development of Cu 2 (S, Se, Te) liquid‐like thermoelectric materials. We expect that this review covers the needs of future researchers in choosing some potential materials to explore thermoelectricity and other efficient energy conversion technologies. image Thermoelectric effect ; Thermoelectric materials ; Materials science ; Engineering physics ; Nanotechnology ; Crystallite ; Copper ; Thermal conductivity ; Metallurgy ; Composite material ; Thermodynamics ; Physics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Quantum Dots Synthesis And Properties
Authors: Hager A. Elkomy | Shimaa A. El-Naggar | Mariam A. Elantary | Sherif M. Gamea | Mahmoud A. Ragab | Omar M. Basyouni | Moustafa S. Mouhamed | Fares F. Elnajjar
Source: Environmental Science and Pollution Research (review, 2023-12-23)
Field: Materials Science — Materials Chemistry

Nanozyme as detector and remediator to environmental pollutants: between current situation and future prospective The term "nanozyme" refers to a nanomaterial possessing enzymatic capabilities, and in recent years, the field of nanozymes has experienced rapid advancement. Nanozymes offer distinct advantages over natural enzymes, including ease of production, cost-effectiveness, prolonged storage capabilities, and exceptional environmental stability. In this review, we provide a concise overview of various common applications of nanozymes, encompassing the detection and removal of pollutants such as pathogens, toxic ions, pesticides, phenols, organic contaminants, air pollution, and antibiotic residues. Furthermore, our focus is directed towards the potential challenges and future developments within the realm of nanozymes. The burgeoning applications of nanozymes in bioscience and technology have kindled significant interest in research in this domain, and it is anticipated that nanozymes will soon become a topic of explosive discussion. Biochemical engineering ; Pollutant ; Nanotechnology ; Environmental science ; Computer science ; Chemistry ; Engineering ; Materials science Advanced Nanomaterials in Catalysis ; Nanoparticles: synthesis and applications ; Nanocluster Synthesis and Applications
Authors: Wujie Wang | Zhenghao Wu | Johannes C. B. Dietschreit | Rafael Gómez‐Bombarelli
Source: The Journal of Chemical Physics (article, 2023-01-04)
Field: Materials Science — Materials Chemistry

Learning pair potentials using differentiable simulations Learning pair interactions from experimental or simulation data is of great interest for molecular simulations. We propose a general stochastic method for learning pair interactions from data using differentiable simulations (DiffSim). DiffSim defines a loss function based on structural observables, such as the radial distribution function, through molecular dynamics (MD) simulations. The interaction potentials are then learned directly by stochastic gradient descent, using backpropagation to calculate the gradient of the structural loss metric with respect to the interaction potential through the MD simulation. This gradient-based method is flexible and can be configured to simulate and optimize multiple systems simultaneously. For example, it is possible to simultaneously learn potentials for different temperatures or for different compositions. We demonstrate the approach by recovering simple pair potentials, such as Lennard-Jones systems, from radial distribution functions. We find that DiffSim can be used to probe a wider functional space of pair potentials compared with traditional methods like iterative Boltzmann inversion. We show that our methods can be used to simultaneously fit potentials for simulations at different compositions and temperatures to improve the transferability of the learned potentials. Differentiable function ; Computer science ; Statistical physics ; Psychology ; Mathematics ; Physics ; Pure mathematics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Nanopore and Nanochannel Transport Studies
Authors: Katsuhiko Ariga
Source: Small (review, 2023-08-28)
Field: Materials Science — Biomaterials

Liquid–Liquid Interfacial Nanoarchitectonics Science in the small world has become a crucial key that has the potential to revolutionize materials technology. This trend is embodied in the postnanotechnology concept of nanoarchitectonics. The goal of nanoarchitectonics is to create bio-like functional structures, in which self-organized and hierarchical structures are working efficiently. Liquid-liquid interface like environments such as cell membrane surface are indispensable for the expression of biological functions through the accumulation and organization of functional materials. From this viewpoint, it is necessary to reconsider the liquid-liquid interface as a medium where nanoarchitectonics can play an active role. In this review, liquid-liquid interfacial nanoarchitectonics is classified by component materials such as organic, inorganic, carbon, and bio, and recent research examples are discussed. Examples discussed in this paper include molecular aggregates, supramolecular polymers, conductive polymers film, crystal-like capsules, block copolymer assemblies, covalent organic framework (COF) films, complex crystals, inorganic nanosheets, colloidosomes, fullerene assemblies, all-carbon π-conjugated graphite nanosheets, carbon nanoskins and fullerphene thin films at liquid-liquid interfaces. Furthermore, at the liquid-liquid interface using perfluorocarbons and aqueous phases, cell differentiation controls are discussed with the self-assembled structure of biomaterials. The significance of liquid-liquid interfacial nanoarchitectonics in the future development of materials will then be discussed. Nanotechnology ; Materials science ; Liquid crystal ; Polymer ; Carbon nanotube ; Composite material Supramolecular Self-Assembly in Materials ; Covalent Organic Framework Applications ; Block Copolymer Self-Assembly
Authors: Hiroki Hayashi | Satoshi Maeda | Tsuyoshi Mita
Source: Chemical Science (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

Quantum chemical calculations for reaction prediction in the development of synthetic methodologies Quantum chemical calculations have been used in the development of synthetic methodologies to analyze the reaction mechanisms of the developed reactions. Their ability to estimate chemical reaction pathways, including transition state energies and connected equilibria, has led researchers to embrace their use in predicting unknown reactions. This perspective highlights strategies that leverage quantum chemical calculations for the prediction of reactions in the discovery of new methodologies. Selected examples demonstrate how computation has driven the development of unknown reactions, catalyst design, and the exploration of synthetic routes to complex molecules prior to often laborious, costly, and time-consuming experimental investigations. Quantum chemical ; Development (topology) ; Quantum ; Computer science ; Biochemical engineering ; Computational chemistry ; Chemistry ; Engineering ; Molecule ; Mathematics ; Physics ; Quantum mechanics ; Organic chemistry Machine Learning in Materials Science ; Asymmetric Hydrogenation and Catalysis ; Catalysis and Oxidation Reactions
Authors: M. Nedjhioui | Noureddine Nasrallah | Mohammed Kebir | Hichem Tahraoui | Rachida Bouallouche | Aymen Amine Assadi | Abdeltif Amrane | Bassem Jaouadi | Jie Zhang | Lotfi Mouni
Source: Processes (article, 2023-04-24)
Field: Chemistry — Organic Chemistry

Designing an Efficient Surfactant–Polymer–Oil–Electrolyte System: A Multi-Objective Optimization Study This research aimed to study the effects of individual components on the physicochemical properties of systems composed of surfactants, polymers, oils, and electrolytes in order to maximize the recovery efficiency of kerosene while minimizing the impact on the environment and human health. Four independent factors, namely anionic surfactant sodium dodecylbenzene sulfonate (X1) (SDBS), oil (X2) (kerosene), water-soluble polymer poly(ethylene glycol) (X3) (PEG), and sodium chloride (X4) (NaCl), were studied using the full factorial design (FFD) model. Four output variables, namely conductivity (Y1), turbidity (Y2), viscosity (Y3), and interfacial tension (IFT) (Y4), were taken as the response variables. All four FFD models have high coefficients of determination and low errors. The developed models were used in a multi-objective optimization (MOO) framework to determine the optimal conditions. The obtained optimal conditions are X1 = 0.01, X2 = 50, X3 = 5, and X4 = 0.1, with an error of 0.9414 between the predicted and experimental objective function values. This result shows the efficiency of the model developed and the system used for the recovery of kerosene, while also having a positive effect on the protection of the environment. Kerosene ; Dodecylbenzene ; Pulmonary surfactant ; Electrolyte ; Factorial experiment ; Polymer ; Ethylene glycol ; Chemical engineering ; PEG 400 ; Sodium ; Response surface methodology ; Chemistry ; Surface tension ; Sulfonate ; Materials science ; Chromatography ; Thermodynamics ; Polyethylene glycol ; Mathematics ; Organic chemistry ; Biochemistry Surfactants and Colloidal Systems ; Environmental Chemistry and Analysis ; Process Optimization and Integration
Authors: Thomas Niederhoffer | Anne Vanhoestenberghe | Henry T. Lancashire
Source: Journal of Neural Engineering (review, 2023-01-05)
Field: Materials Science — Polymers and Plastics

Methods of poly(3,4)-ethylenedioxithiophene (PEDOT) electrodeposition on metal electrodes for neural stimulation and recording Conductive polymers are of great interest in the field of neural electrodes because of their potential to improve the interfacial properties of electrodes. In particular, the conductive polymer poly (3,4)-ethylenedioxithiophene (PEDOT) has been widely studied for neural applications.<i>Objective:</i>This review compares methods for electrodeposition of PEDOT on metal neural electrodes, and analyses the effects of deposition methods on morphology and electrochemical performance.<i>Approach:</i>Electrochemical performances were analysed against several deposition method choices, including deposition charge density and co-ion, and correlations were explained to morphological and structural arguments as well as characterisation methods choices.<i>Main results:</i>Coating thickness and charge storage capacity are positively correlated with PEDOT electrodeposition charge density. We also show that PEDOT coated electrode impedance at 1 kHz, the only consistently reported impedance quantity, is strongly dependent upon electrode radius across a wide range of studies, because PEDOT coatings reduces the reactance of the complex impedance, conferring a more resistive behaviour to electrodes (at 1 kHz) dominated by the solution resistance and electrode geometry. This review also summarises how PEDOT co-ion choice affects coating structure and morphology and shows that co-ions notably influence the charge injection limit but have a limited influence on charge storage capacity and impedance. Finally we discuss the possible influence of characterisation methods to assess the robustness of comparisons between published results using different methods of characterisation.<i>Significance:</i>This review aims to serve as a common basis for researchers working with PEDOT by showing the effects of deposition methods on electrochemical performance, and aims to set a standard for accurate and uniform reporting of methods. PEDOT:PSS ; Electrode ; Materials science ; Stimulation ; Metal ; Biomedical engineering ; Optoelectronics ; Composite material ; Polymer ; Metallurgy ; Chemistry ; Neuroscience ; Medicine ; Psychology Conducting polymers and applications ; Neuroscience and Neural Engineering ; Electrochemical Analysis and Applications
Authors: Pooja Deshpande | Shashwati Wankar | Sakshi Mahajan | Yogesh Patil | Jyutika M. Rajwade | Atul Kulkarni
Source: Journal of Natural Fibers (article, 2023-06-02)
Field: Materials Science — Biomaterials

Bacterial Cellulose: Natural Biomaterial for Medical and Environmental Applications Extensive research has been conducted during 20th century to discover renewable natural polymers that are sustainable. Cellulose represents one such biomaterial which is abundant, renewable, and biodegradable. Both plant and microbial biomass can be processed to make cellulose. Bacterial cellulose (BC) is a prospective natural polymer produced by certain bacteria during their growth phase. BC is hydrophilic biopolymer, fibrous (20–100 nm diameter), and biocompatible. In contrast to plant cellulose, BC has the benefit of being in form, which is both, highly crystalline and extremely pure. This review provides a crisp summary of the synthesis and functionalization of BC, and its applications in the fields of biomedicine and the environment. Cellulose ; Biopolymer ; Biomaterial ; Bacterial cellulose ; Biocompatible material ; Biomass (ecology) ; Polymer science ; Materials science ; Natural polymers ; Surface modification ; Polymer ; Nanocellulose ; Biodegradation ; Nanotechnology ; Chemical engineering ; Pulp and paper industry ; Chemistry ; Organic chemistry ; Composite material ; Engineering ; Biomedical engineering ; Biology ; Ecology Advanced Cellulose Research Studies ; Electrohydrodynamics and Fluid Dynamics ; Polysaccharides Composition and Applications
Authors: Alberto Santonocito | Barbara Patrizi | Guido Toci
Source: Nanomaterials (review, 2023-05-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Advances in Tunable Metasurfaces and Their Application in Optics Metasurfaces can be opportunely and specifically designed to manipulate electromagnetic wavefronts. In recent years, a large variety of metasurface-based optical devices such as planar lenses, beam deflectors, polarization converters, and so on have been designed and fabricated. Of particular interest are tunable metasurfaces, which allow the modulation of the optical response of a metasurface; for instance, the variation in the focal length of a converging metalens. Response tunability can be achieved through external sources that modify the permittivity of the materials constituting the nanoatoms, the substrate, or both. The modulation sources can be classified into electromagnetic fields, thermal sources, mechanical stressors, and electrical bias. Beside this, we will consider optical modulation and multiple approach tuning strategies. A great variety of tunable materials have been used in metasurface engineering, such as transparent conductive oxides, ferroelectrics, phase change materials, liquid crystals, and semiconductors. The possibility of tuning the optical properties of these metamaterials is very important for several applications spanning from basic optics to applied optics for communications, depth sensing, holographic displays, and biochemical sensors. In this review, we summarize the recent progress on electro-optical magnetic, mechanical, and thermal tuning of metasurfaces actually fabricated and experimentally tested in recent years. At the end of the review, a short section on possible future perspectives and applications is included. Metamaterial ; Materials science ; Wavefront ; Holography ; Polarization (electrochemistry) ; Optics ; Optoelectronics ; Modulation (music) ; Miniaturization ; Nanotechnology ; Physics ; Acoustics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis