jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Michele d’Angelo | Vanessa Castelli | Elisabetta Benedetti | Andrea Antonosante | Mariano Catanesi | Reyes Dominguez-Benot | Giuseppina Pitari | Rodolfo Ippoliti | Annamaria Cimini
Source: Frontiers in Bioengineering and Biotechnology (review, 2019-11-14)
Field: Materials Science — Biomaterials

Theranostic Nanomedicine for Malignant Gliomas Brain tumors mainly originate from glial cells and are classified as gliomas. Malignant gliomas represent an incurable disease; indeed, after surgery and chemotherapy, recurrence appears within a few months, and mortality has remained high in the last decades. This is mainly due to the heterogeneity of malignant gliomas, indicating that a single therapy is not effective for all patients. In this regard, the advent of theranostic nanomedicine, a combination of imaging and therapeutic agents, represents a strategic tool for the management of malignant brain tumors, allowing for the detection of therapies that are specific to the single patient and avoiding overdosing the non-responders. Here, recent theranostic nanomedicine approaches for glioma therapy are described. Nanomedicine ; Medicine ; Glioma ; Oncology ; Disease ; Cancer research ; Pathology ; Nanotechnology Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; RNA Interference and Gene Delivery
Authors: Lin Zhang | Yan Shi | Jin Yang | Xuan Zhang | Long Li
Source: IEEE Access (article, 2019-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Broadband Transparent Absorber Based on Indium Tin Oxide-Polyethylene Terephthalate Film In this paper, a broadband transparent microwave absorber with a fractional bandwidth of 118.1% was designed. In the proposed absorber, a gear-shaped unit cell consisting of optically transparent indium tin oxide-polyethylene terephthalate films fabricated on a polymethyl methacrylate is developed to guarantee electromagnetic wave to well enter into and is dissipated in the absorbing structure. Two resonant frequencies at 4.8 GHz and 13.6 GHz, which correspond to electromagnetic and electric resonances, respectively, are generated to achieve a wide absorbing band from 3.86 GHz to 15.04 GHz covering S, C, X and Ku bands. The proposed absorber has the advantages of low profile, polarization insensitivity, and angular stability. The prototype of the absorber has been fabricated and measured, and the experimental results are in good agreement with the simulation results. Materials science ; Polyethylene terephthalate ; Indium tin oxide ; Optoelectronics ; Broadband ; Indium ; Electromagnetic radiation ; Tin ; Microwave ; Optics ; Composite material ; Layer (electronics) Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Electromagnetic Scattering and Analysis
Authors: Yichi Zhang | Yangyao Ding | Panagiotis D. Christofides
Source: Process Safety and Environmental Protection (article, 2019-05-25)
Field: Materials Science — Materials Chemistry

Multiscale computational fluid dynamics modeling of thermal atomic layer deposition with application to chamber design Computational fluid dynamics ; Atomic layer deposition ; Kinetic Monte Carlo ; Materials science ; Multiscale modeling ; Transient (computer programming) ; Thermal ; Monte Carlo method ; Mechanics ; Mechanical engineering ; Nuclear engineering ; Thin film ; Chemistry ; Computer science ; Nanotechnology ; Thermodynamics ; Physics ; Computational chemistry ; Engineering Catalytic Processes in Materials Science ; Semiconductor materials and devices ; Catalysis and Oxidation Reactions
Authors: Yue-Yu Zhang | Haiyang Niu | GiovanniMaria Piccini | Dan Mendels | Michele Parrinello
Source: The Journal of Chemical Physics (article, 2019-03-07)
Field: Materials Science — Materials Chemistry

Improving collective variables: The case of crystallization Several enhanced sampling methods, such as umbrella sampling or metadynamics, rely on the identification of an appropriate set of collective variables. Recently two methods have been proposed to alleviate the task of determining efficient collective variables. One is based on linear discriminant analysis; the other is based on a variational approach to conformational dynamics and uses time-lagged independent component analysis. In this paper, we compare the performance of these two approaches in the study of the homogeneous crystallization of two simple metals. We focus on Na and Al and search for the most efficient collective variables that can be expressed as a linear combination of X-ray diffraction peak intensities. We find that the performances of the two methods are very similar. Wherever the different metastable states are well-separated, the method based on linear discriminant analysis, based on its harmonic version, is to be preferred because simpler to implement and less computationally demanding. The variational approach, however, has the potential to discover the existence of different metastable states. Metastability ; Crystallization ; Focus (optics) ; Linear discriminant analysis ; Set (abstract data type) ; Sampling (signal processing) ; Simple (philosophy) ; Harmonic Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Theoretical and Computational Physics
Authors: Jan‐Joris Devogelaer | Hugo Meekes | E. Vlieg | R. De Gelder
Source: Acta Crystallographica Section B Structural Science Crystal Engineering and Materials (article, 2019-05-18)
Field: Materials Science — Materials Chemistry

Cocrystals in the Cambridge Structural Database: a network approach To obtain a better understanding of which coformers to combine for the successful formation of a cocrystal, techniques from data mining and network science are used to analyze the data contained in the Cambridge Structural Database (CSD). A network of coformers is constructed based on cocrystal entries present in the CSD and its properties are analyzed. From this network, clusters of coformers with a similar tendency to form cocrystals are extracted. The popularity of the coformers in the CSD is unevenly distributed: a small group of coformers is responsible for most of the cocrystals, hence resulting in an inherently biased data set. The coformers in the network are found to behave primarily in a bipartite manner, demonstrating the importance of combining complementary coformers for successful cocrystallization. Based on our analysis, it is demonstrated that the CSD coformer network is a promising source of information for knowledge-based cocrystal prediction. Cocrystal ; Computer science ; Network science ; Database ; Chemistry ; Organic chemistry ; Molecule ; Complex network ; World Wide Web Machine Learning in Materials Science ; Crystallography and molecular interactions ; Enzyme Structure and Function
Authors: Paul R. Shorten | S. Leath | Jana Schmidt | Kioumars Ghamkhar
Source: Plant Methods (article, 2019-06-06)
Field: Chemistry — Analytical Chemistry

Predicting the quality of ryegrass using hyperspectral imaging This study paves the way for the HSI technology to be used for in-field estimation of forage composition attributes in perennial ryegrass. This will allow more rapid genetic-based selection and breeding for a trait that is normally expensive to measure providing a cheaper, non-destructive and high throughput screening tool. Lolium perenne ; Forage ; Hyperspectral imaging ; Perennial plant ; Pasture ; Agronomy ; Sugar ; Mathematics ; Biology ; Food science ; Artificial intelligence ; Computer science Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement ; Remote Sensing in Agriculture
Authors: Srimanta Pakhira | José L. Mendoza-Cortés
Source: Physical Chemistry Chemical Physics (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Intercalation of first row transition metals inside covalent-organic frameworks (COFs): a strategy to fine tune the electronic properties of porous crystalline materials Covalent-organic frameworks (COFs) have emerged as an important class of nano-porous crystalline materials with many potential applications. They are intriguing platforms for the design of porous skeletons with special functionality at the molecular level. However, despite their extraordinary structural tunability, it is difficult to control their electronic properties, thus hindering the potential implementation in electronic devices. A new family of nanoporous materials, COFs intercalated with first row transition metals, is proposed to address this fundamental drawback - the lack of electronic tunability. Using first-principles calculations, we designed 31 new COF materials in silico by intercalating all of the first row transition metals (TMs) with boroxine-linked and triazine-linked COFs: COF-TM-x (where TM = Sc-Zn and x = 3-5). We investigated their structure and electronic properties. Specifically, we predict that the band gap and density of states (DOS) of COFs can be controlled by intercalating first row transition metal atoms (TM: Sc-Zn) and fine tuned by the concentration of TMs. We also found that the d-subshell electron density of the TMs plays a main role in determining the electronic properties of the COFs. Thus intercalated-COFs provide a new strategy to control the electronic properties of materials within a porous network. This work opens up new avenues for the design of TM-intercalated materials with promising future applications in nanoporous electronic devices, where a high surface area coupled with fine-tuned electronic properties is desired. Intercalation (chemistry) ; Covalent bond ; Porosity ; Transition metal ; Porous medium ; Materials science ; Nanotechnology ; Covalent organic framework ; Chemical engineering ; Chemistry ; Inorganic chemistry ; Organic chemistry ; Catalysis ; Composite material ; Engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Julien Massue | Thibault Pariat | Pauline M. Vérité | Denis Jacquemin | Martyna Durko‐Maciag | T. Chtouki | Lech Sznitko | Jarosław Myśliwiec | Gilles Ulrich
Source: Nanomaterials (article, 2019-07-30)
Field: Chemistry — Physical and Theoretical Chemistry

Natural Born Laser Dyes: Excited-State Intramolecular Proton Transfer (ESIPT) Emitters and Their Use in Random Lasing Studies A series of five excited-state intramolecular proton transfer (ESIPT) emitters based on a 2-(2'-hydroxyphenyl) benzoxazole (HBO) scaffold, functionalized with a mono-or bis-(trialkylsilyl) acetylene extended spacer are presented. Investigation of their photophysical properties in solution and in the solid-state in different matrix, along with ab initio calculations gave useful insights into their optical behavior. Random lasing studies were conducted on a series of PMMA doped thin films, showing the presence of stimulated emission above the threshold of pumping energy density (ρth ≈ 0.5-2.6 mJ cm<sup>-2</sup>). In this work, the similarity of four level laser systems is discussed in light of the ESIPT photocycle. Lasing threshold ; Dye laser ; Excited state ; Intramolecular force ; Laser ; Proton ; Materials science ; Random laser ; Photochemistry ; Optoelectronics ; Atomic physics ; Chemistry ; Optics ; Physics Photochemistry and Electron Transfer Studies ; Random lasers and scattering media ; Lanthanide and Transition Metal Complexes
Authors: Premrudee Promdet | Raúl Quesada-Cabrera | Sanjayan Sathasivam | Jianwei Li | Arreerat Jiamprasertboon | Jian Guo | Alaric Taylor | Claire J. Carmalt | Ivan P. Parkin
Source: ACS Applied Nano Materials (article, 2019-05-03)
Field: Materials Science — Materials Chemistry

High Defect Nanoscale ZnO Films with Polar Facets for Enhanced Photocatalytic Performance The fabrication of highly efficient photocatalytic thin films has important consequences for self-cleaning, organic pollutant decomposition, and antimicrobial coatings for a variety of applications. Here, we developed a simple synthesis method to produce efficient, high-surface-area zinc oxide (ZnO) photocatalytic films using aerosol-assisted chemical vapor deposition. This approach used mixtures of methanol and acetic acid to promote preferential growth and exposure of polar facets, which favor photocatalytic activity. Interestingly, the initial enhanced efficiency of the films was correlated to structural defects, likely oxygen vacancies, as supported by photoluminescence spectroscopy results. Discussion over the influence of such defects on photocatalytic performance is described, and the need for strategies to develop high-surface-area materials containing stable defects is highlighted. Photocatalysis ; Materials science ; Photoluminescence ; Nanotechnology ; Chemical vapor deposition ; Zinc ; Chemical engineering ; Fabrication ; Deposition (geology) ; Oxide ; Thin film ; Decomposition ; Catalysis ; Chemistry ; Optoelectronics ; Organic chemistry ; Metallurgy ZnO doping and properties ; Advanced Photocatalysis Techniques ; Ga2O3 and related materials
Authors: Evelina Parisi | Ana M. García | Domenico Marson | Paola Posocco | Silvia Marchesan
Source: Gels (article, 2019-01-26)
Field: Materials Science — Biomaterials

Supramolecular Tripeptide Hydrogel Assembly with 5-Fluorouracil In this work, we present Thioflavin T fluorescence, transmission electron microscopy (TEM), circular dichroism (CD), Fourier-transformed infrared (FT-IR), and oscillatory rheometry studies applied to an antineoplastic drug, 5-fluorouracil (5-FU), embedded in a heterochiral tripeptide hydrogel to obtain a drug delivery supramolecular system. The release of 5-fluorouracil was monitored over time by reverse-phase high-performance liquid chromatography (HPLC) and its interaction with the tripeptide assemblies was probed by all-atom molecular dynamics simulations. Tripeptide ; Circular dichroism ; Supramolecular chemistry ; Thioflavin ; Tetrapeptide ; Rheometry ; Chemistry ; Fourier transform infrared spectroscopy ; Fluorescence ; Drug delivery ; Crystallography ; Stereochemistry ; Materials science ; Combinatorial chemistry ; Biophysics ; Peptide ; Polymer ; Organic chemistry ; Chemical engineering ; Biochemistry ; Crystal structure ; Optics Supramolecular Self-Assembly in Materials ; Glycosylation and Glycoproteins Research ; Proteoglycans and glycosaminoglycans research
Authors: Ana Paula Mártire | Gustavo M. Segovia | Omar Azzaroni | Matías Rafti | Waldemar A. Marmisollé
Source: Molecular Systems Design & Engineering (article, 2019-01-01)
Field: Materials Science — Polymers and Plastics

Layer-by-layer integration of conducting polymers and metal organic frameworks onto electrode surfaces: enhancement of the oxygen reduction reaction through electrocatalytic nanoarchitectonics Nanoarchitectonics can lead to electrode materials with enhanced electrocatalytic properties. Materials science ; Layer (electronics) ; Oxygen reduction reaction ; Electrode ; Polymer ; Metal-organic framework ; Nanotechnology ; Reduction (mathematics) ; Oxygen reduction ; Metal ; Electrocatalyst ; Chemical engineering ; Electrochemistry ; Chemistry ; Composite material ; Organic chemistry ; Adsorption ; Metallurgy ; Engineering Conducting polymers and applications ; Metal-Organic Frameworks: Synthesis and Applications ; Electrochemical Analysis and Applications
Authors: Anthony R. D’Amato | Devan L. Puhl | Alexis M. Ziemba | Christopher Johnson | Janneke Doedee | Jonathan Bao | Ryan J. Gilbert
Source: PLoS ONE (article, 2019-02-04)
Field: Materials Science — Biomaterials

Exploring the effects of electrospun fiber surface nanotopography on neurite outgrowth and branching in neuron cultures Three aligned, electrospun fiber scaffolds with unique surface features were created from poly-L-lactic acid (PLLA). Fibers without surface nanotopography (smooth fibers), fibers with surface divots (shallow pits), and fibers with surface pits (deeper pits) were fabricated, and fiber alignment, diameter, and density were characterized using scanning electron microscopy (SEM). Whole dorsal root ganglia (DRG) were isolated from rats and placed onto uncoated fibers or fibers coated with laminin. On uncoated fibers, neurite outgrowth was restricted by fibers displaying divoted or pitted nanotopography when compared to neurite outgrowth on smooth fibers. However, neurites extending from whole DRG cultured on laminin-coated fibers were not restricted by divoted or pitted surface nanotopography. Thus, neurites extending on laminin-coated fibers were able to extend long neurites even in the presence of surface divots or pits. To further explore this result, individual neurons isolated from dissociated DRG were seeded onto laminin-coated smooth, pitted, or divoted fibers. Interestingly, neurons on pitted or divoted fibers exhibited a 1.5-fold increase in total neurite length, and a 2.3 or 2.7-fold increase in neurite branching compared to neurons on smooth fibers, respectively. Based on these findings, we conclude that fiber roughness in the form of pits or divots can promote extension and branching of long neurites along aligned electrospun fibers in the presence of an extracellular matrix protein coating. Thus, aligned, electrospun fibers can be crafted to not only direct the extension of axons but to induce unique branching morphologies. Nanotopography ; Neurite ; Materials science ; Branching (polymer chemistry) ; Laminin ; Extracellular matrix ; Biophysics ; Fiber ; Neuron ; Nanotechnology ; Cell biology ; Composite material ; Chemistry ; In vitro ; Biology ; Neuroscience Electrospun Nanofibers in Biomedical Applications ; Nerve injury and regeneration ; Tissue Engineering and Regenerative Medicine
Authors: Arianna Lucia | Hendrikus W. G. van Herwijnen | Josua T. Oberlerchner | Thomas Rosenau | Marco Beaumont
Source: ChemSusChem (article, 2019-08-02)
Field: Materials Science — Biomaterials

Resource‐Saving Production of Dialdehyde Cellulose: Optimization of the Process at High Pulp Consistency Oxidation of cellulose with periodate under aqueous conditions yields dialdehyde cellulose, a promising functional cellulose derivative. The main obstacles for this oxidation have been its slow kinetics and the dilute reaction conditions, requiring considerable amounts of water and energy. In this study, these drawbacks are overcome by conducting the oxidation at high cellulosic pulp consistency with a cellulose/water weight ratio of 1:4. The oxidizer, cellulose, and water are efficiently mixed in a ball mill. Oxidation occurs mostly in the subsequent step, during the resting time (no further milling/mixing is required). The reaction and resource efficiency of the process are optimized by experimental design and a maximum aldehyde content of 8 mmol g<sup>-1</sup> is obtained with a periodate/cellulose molar ratio of 1.25, a milling time of 2 min, and a resting time of 8 h. The developed method allows fine tuning of the oxidation level and is a key step towards the sustainable periodate oxidation of cellulose also on larger scale. Cellulose ; Periodate ; Cellulosic ethanol ; Aqueous solution ; Chemistry ; Oxidized cellulose ; Pulp (tooth) ; Chemical engineering ; Organic chemistry ; Materials science Advanced Cellulose Research Studies ; Lignin and Wood Chemistry ; Biofuel production and bioconversion
Authors: Ž Jevtić | Britta Stoll | Friedhelm Pfeiffer | K. C. Sharma | Henning Urlaub | Anita Marchfelder | Christof Lenz
Source: PROTEOMICS (article, 2019-09-10)
Field: Chemistry — Spectroscopy

The Response of <i>Haloferax volcanii</i> to Salt and Temperature Stress: A Proteome Study by Label‐Free Mass Spectrometry Abstract In‐depth proteome analysis of the haloarchaeal model organism Haloferax volcanii has been performed under standard, low/high salt, and low/high temperature conditions using label‐free mass spectrometry. Qualitative analysis of protein identification data from high‐pH/reversed‐phase fractionated samples indicates 61.1% proteome coverage (2509 proteins), which is close to the maximum recorded values in archaea. Identified proteins match to the predicted proteome in their physicochemical properties, with only a small bias against low‐molecular‐weight and membrane‐associated proteins. Cells grown under low and high salt stress as well as low and high temperature stress are quantitatively compared to standard cultures by sequential window acquisition of all theoretical mass spectra (SWATH‐MS). A total of 2244 proteins, or 54.7% of the predicted proteome, are quantified across all conditions at high reproducibility, which allowed for global analysis of protein expression changes under these stresses. Of these, 2034 are significantly regulated under at least one stress condition. KEGG pathway enrichment analysis shows that several major cellular pathways are part of H. volcanii ’s universal stress response. In addition, specific pathways (purine, cobalamin, and tryptophan) are affected by temperature stress. The most strongly downregulated proteins under all stress conditions, zinc finger protein HVO_2753 and ribosomal protein S14, are found oppositely regulated to their immediate genetic neighbors from the same operon. Haloferax volcanii ; Proteome ; Mass spectrometry ; Chemistry ; Haloarchaea ; Proteomics ; Salt (chemistry) ; Chromatography ; Biochemistry ; Archaea ; Organic chemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Kevin Kaufmann | Chaoyi Zhu | Alexander S. Rosengarten | Daniel Maryanovsky | Tyler Harrington | Eduardo Marin | Kenneth S. Vecchio
Source: arXiv (Cornell University) (preprint, 2019-02-10)
Field: Materials Science — Materials Chemistry

Paradigm shift in electron-based crystallography via machine learning Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in laboratory XRD, TEM, and synchrotron X-ray sources. However, these techniques are slow, require careful sample preparation, can be difficult to access, and are prone to human error during analysis. This paper presents a newly developed methodology that represents a paradigm change in electron diffraction-based structure analysis techniques, with the potential to revolutionize multiple crystallography-related fields. A machine learning-based approach for rapid and autonomous identification of the crystal structure of metals and alloys, ceramics, and geological specimens, without any prior knowledge of the sample, is presented and demonstrated utilizing the electron backscatter diffraction (EBSD) technique. Electron backscatter diffraction patterns are collected from materials with well-known crystal structures, then a deep neural network model is constructed for classification to a specific Bravais lattice or point group. The applicability of this approach is evaluated on diffraction patterns from samples unknown to the computer without any human input or data filtering. This is in comparison to traditional Hough transform EBSD, which requires that you have already determined the phases present in your sample. The internal operations of the neural network are elucidated through visualizing the symmetry features learned by the convolutional neural network. It is determined that the model looks for the same features a crystallographer would use, even though it is not explicitly programmed to do so. This study opens the door to fully automated, high-throughput determination of crystal structures via several electron-based diffraction techniques. Electron backscatter diffraction ; Bravais lattice ; Diffraction ; Electron diffraction ; Artificial neural network ; Computer science ; Convolutional neural network ; Artificial intelligence ; Electron crystallography ; Materials science ; Crystallography ; Synchrotron ; Pattern recognition (psychology) ; Crystal structure ; Optics ; Chemistry ; Physics X-ray Diffraction in Crystallography ; Machine Learning in Materials Science ; Nuclear Physics and Applications