jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Romain Gaillac | Siwar Chibani | François‐Xavier Coudert
Source: Chemistry of Materials (article, 2020-02-25)
Field: Materials Science — Materials Chemistry

Speeding Up Discovery of Auxetic Zeolite Frameworks by Machine Learning The characterization of the mechanical properties of crystalline materials is nowadays considered a routine computational task in DFT calculations. However, its high computational cost still prevents it from being used in high-throughput screening methodologies, where a cheaper estimate of the elastic properties of a material is required. In this work, we have investigated the accuracy of force field calculations for the prediction of mechanical properties and, in particular, for the characterization of the directional Poisson’s ratio. We analyze the behavior of about 600 000 hypothetical zeolitic structures at the classical level (a scale 3 orders of magnitude larger than previous studies), to highlight generic trends between mechanical properties and energetic stability. By comparing these results with DFT calculations on 991 zeolitic frameworks, we highlight the limitations of force field predictions, in particular for predicting auxeticity. We then used this reference DFT data as a training set for a machine learning algorithm, showing that it offers a way to build fast and reliable predictive models for anisotropic properties. The accuracies obtained are, in particular, much better than the current “cheap” approach for screening, which is the use of force fields. These results are a significant improvement over the previous work, due to the more difficult nature of the properties studied, namely, the anisotropic elastic response. It is also the first time such a large training data set is used for zeolitic materials. Characterization (materials science) ; Auxetics ; Field (mathematics) ; Force field (fiction) ; Anisotropy ; Computer science ; Stability (learning theory) ; Work (physics) ; Set (abstract data type) ; Task (project management) ; Scale (ratio) ; Materials science ; Machine learning ; Algorithm ; Artificial intelligence ; Nanotechnology ; Mechanical engineering ; Mathematics ; Physics ; Composite material ; Engineering Machine Learning in Materials Science ; Zeolite Catalysis and Synthesis ; X-ray Diffraction in Crystallography
Authors: Dmitri V. Talapin | Michael Engel | Paul V. Braun
Source: MRS Bulletin (article, 2020-10-01)
Field: Materials Science — Biomaterials

Functional materials and devices by self-assembly Materials science ; Nanotechnology Supramolecular Self-Assembly in Materials ; Advanced Sensor and Energy Harvesting Materials ; Molecular Junctions and Nanostructures
Authors: Hongda Lu | Shi‐Yang Tang | Guolin Yun | Haiyue Li | Yuxin Zhang | Ruirui Qiao | Weihua Li
Source: Biosensors (review, 2020-11-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Modular and Integrated Systems for Nanoparticle and Microparticle Synthesis—A Review Nanoparticles (NPs) and microparticles (MPs) have been widely used in different areas of research such as materials science, energy, and biotechnology. On-demand synthesis of NPs and MPs with desired chemical and physical properties is essential for different applications. However, most of the conventional methods for producing NPs/MPs require bulky and expensive equipment, which occupies large space and generally need complex operation with dedicated expertise and labour. These limitations hinder inexperienced researchers to harness the advantages of NPs and MPs in their fields of research. When problems individual researchers accumulate, the overall interdisciplinary innovations for unleashing a wider range of directions are undermined. In recent years, modular and integrated systems are developed for resolving the ongoing dilemma. In this review, we focus on the development of modular and integrated systems that assist the production of NPs and MPs. We categorise these systems into two major groups: systems for the synthesis of (1) NPs and (2) MPs; systems for producing NPs are further divided into two sections based on top-down and bottom-up approaches. The mechanisms of each synthesis method are explained, and the properties of produced NPs/MPs are compared. Finally, we discuss existing challenges and outline the potentials for the development of modular and integrated systems. Modular design ; Microparticle ; Nanotechnology ; Computer science ; Systems engineering ; Biochemical engineering ; Engineering ; Materials science Gold and Silver Nanoparticles Synthesis and Applications ; Nanomaterials for catalytic reactions ; Quantum Dots Synthesis And Properties
Authors: Taejun Lee | Chihun Lee | Dong Kyo Oh | Trevon Badloe | Jong G. Ok | Junsuk Rho
Source: Sensors (review, 2020-07-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Scalable and High-Throughput Top-Down Manufacturing of Optical Metasurfaces Metasurfaces have shown promising potential to miniaturize existing bulk optical components thanks to their extraordinary optical properties and ultra-thin, small, and lightweight footprints. However, the absence of proper manufacturing methods has been one of the main obstacles preventing the practical application of metasurfaces and commercialization. Although a variety of fabrication techniques have been used to produce optical metasurfaces, there are still no universal scalable and high-throughput manufacturing methods that meet the criteria for large-scale metasurfaces for device/product-level applications. The fundamentals and recent progress of the large area and high-throughput manufacturing methods are discussed with practical device applications. We systematically classify various top-down scalable patterning techniques for optical metasurfaces: firstly, optical and printing methods are categorized and then their conventional and unconventional (emerging/new) techniques are discussed in detail, respectively. In the end of each section, we also introduce the recent developments of metasurfaces realized by the corresponding fabrication methods. Scalability ; Throughput ; Fabrication ; Computer science ; Commercialization ; 3D printing ; Nanotechnology ; Materials science ; Electronic engineering ; Engineering ; Telecommunications Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Photonic and Optical Devices
Authors: Philipp Noll | Lars Lilge | Rudolf Hausmann | Marius Henkel
Source: Processes (article, 2020-01-17)
Field: Chemistry — Physical and Theoretical Chemistry

Modeling and Exploiting Microbial Temperature Response Temperature is an important parameter in bioprocesses, influencing the structure and functionality of almost every biomolecule, as well as affecting metabolic reaction rates. In industrial biotechnology, the temperature is usually tightly controlled at an optimum value. Smart variation of the temperature to optimize the performance of a bioprocess brings about multiple complex and interconnected metabolic changes and is so far only rarely applied. Mathematical descriptions and models facilitate a reduction in complexity, as well as an understanding, of these interconnections. Starting in the 19th century with the “primal” temperature model of Svante Arrhenius, a variety of models have evolved over time to describe growth and enzymatic reaction rates as functions of temperature. Data-driven empirical approaches, as well as complex mechanistic models based on thermodynamic knowledge of biomolecular behavior at different temperatures, have been developed. Even though underlying biological mechanisms and mathematical models have been well-described, temperature as a control variable is only scarcely applied in bioprocess engineering, and as a conclusion, an exploitation strategy merging both in context has not yet been established. In this review, the most important models for physiological, biochemical, and physical properties governed by temperature are presented and discussed, along with application perspectives. As such, this review provides a toolset for future exploitation perspectives of temperature in bioprocess engineering. Bioprocess ; Biochemical engineering ; Context (archaeology) ; Variety (cybernetics) ; Computer science ; Bioprocess engineering ; Biological system ; Process engineering ; Engineering ; Artificial intelligence ; Biology thermodynamics and calorimetric analyses ; Microbial Metabolic Engineering and Bioproduction ; Viral Infectious Diseases and Gene Expression in Insects
Authors: Shinhee Yun | Kyung Song | Kanghyun Chu | Soo-Yoon Hwang | Gi‐Yeop Kim | Jeongdae Seo | Chang-Su Woo | Si‐Young Choi | Chan‐Ho Yang
Source: Nature Communications (article, 2020-09-29)
Field: Materials Science — Materials Chemistry

Flexopiezoelectricity at ferroelastic domain walls in WO3 films The emergence of a domain wall property that is forbidden by symmetry in bulk can offer unforeseen opportunities for nanoscale low-dimensional functionalities in ferroic materials. Here, we report that the piezoelectric response is greatly enhanced in the ferroelastic domain walls of centrosymmetric tungsten trioxide thin films due to a large strain gradient of 10<sup>6</sup> m<sup>-1</sup>, which exists over a rather wide width (~20 nm) of the wall. The interrelationship between the strain gradient, electric polarity, and the electromechanical property is scrutinized by detecting of the lattice distortion using atomic scale strain analysis, and also by detecting the depolarized electric field using differential phase contrast technique. We further demonstrate that the domain walls can be manipulated and aligned in specific directions deterministically using a scanning tip, which produces a surficial strain gradient. Our findings provide the comprehensive observation of a flexopiezoelectric phenomenon that is artificially controlled by externally induced strain gradients. Electric field ; Materials science ; Tungsten trioxide ; Piezoelectricity ; Condensed matter physics ; Domain wall (magnetism) ; Nanoscopic scale ; Strain (injury) ; Polarity (international relations) ; Distortion (music) ; Lattice (music) ; Tungsten ; Optics ; Nanotechnology ; Composite material ; Optoelectronics ; Chemistry ; Physics ; Acoustics ; Magnetic field ; Magnetization Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Multiferroics and related materials
Authors: Shreya Saha | Nahid Chaudhary | Arun Kumar | Manika Khanuja
Source: SN Applied Sciences (article, 2020-05-22)
Field: Materials Science — Polymers and Plastics

Polymeric nanostructures for photocatalytic dye degradation: polyaniline for photocatalysis Photocatalysis ; Polyaniline ; Methyl orange ; Materials science ; X-ray photoelectron spectroscopy ; Photodegradation ; Chemical engineering ; Polymerization ; Photochemistry ; Chemistry ; Polymer ; Composite material ; Catalysis ; Organic chemistry Conducting polymers and applications ; Advanced Photocatalysis Techniques ; Gas Sensing Nanomaterials and Sensors
Authors: Yifan Chen | Qian Li | Yujie Li | Qijun Zhang | Jingda Huang | Qiang Wu | Siqun Wang
Source: Polymers (article, 2020-02-05)
Field: Materials Science — Biomaterials

Fabrication of Cellulose Nanocrystal-g-Poly(Acrylic Acid-Co-Acrylamide) Aerogels for Efficient Pb(II) Removal In this work, cellulose nanocrystals (CNCs) obtained by the acid hydrolysis of waste bamboo powder were used to synthesize cellulose nanocrystal-g-poly(acrylic acid-co-acrylamide) (CNC-g-P(AA/AM)) aerogels via graft copolymerization followed by freeze-drying. The structure and morphology of the resulting aerogels were characterized by Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM), and the CNC-g-P(AA/AM) aerogels exhibited excellent absorbent properties and adsorption capacities. Subsequent Pb(II) adsorption studies showed that the kinetic data followed the pseudo-second-order equation, while the adsorption isotherms were best described using the Langmuir model. The maximum Pb(II) adsorption capacity calculated by the Langmuir model reached up to 366.3 mg/g, which is a capacity that outperformed that of the pure CNC aerogel. The CNC-g-P (AA/AM) aerogels become structurally stable through chemical cross-linking, which enabled them to be easily regenerated in HCl solution and retain the adsorption capacity after repeated use. The aerogels were found to maintain 81.3% removal efficiency after five consecutive adsorption-desorption cycles. Therefore, this study demonstrated an effective method for the fabrication of an aerogel adsorbent with an excellent reusability in the effective removal of Pb(II) from aqueous solutions. Adsorption ; Aerogel ; Materials science ; Fourier transform infrared spectroscopy ; Langmuir adsorption model ; Acrylic acid ; Chemical engineering ; Aqueous solution ; Acrylamide ; Cellulose ; Nuclear chemistry ; Desorption ; Nanocrystal ; Copolymer ; Organic chemistry ; Chemistry ; Polymer ; Composite material ; Nanotechnology Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Aerogels and thermal insulation
Authors: Yifan Li | Fei Liu | Shensheng Chen | Ayuna Tsyrenova | Kyle Miller | Emily Olson | Rebecca Mort | Devin Palm | Chunhui Xiang | Xin Yong | Shan Jiang
Source: Materials Horizons (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Self-stratification of amphiphilic Janus particles at coating surfaces Durable hydrophobic coatings are created by adding amphiphilic Janus particles to binder polymers through the unique self-stratification behaviours, which offer a novel and cost-effective solution to challenges in waterborne emulsion coatings. Amphiphile ; Janus ; Materials science ; Coating ; Emulsion ; Polymer ; Janus particles ; Stratification (seeds) ; Nanotechnology ; Chemical engineering ; Polymer science ; Composite material ; Copolymer Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Advanced Polymer Synthesis and Characterization
Authors: Tanay Ghoshal | Tarun M. Patel
Source: Future Journal of Pharmaceutical Sciences (review, 2020-11-21)
Field: Chemistry — Organic Chemistry

Anticancer activity of benzoxazole derivative (2015 onwards): a review Abstract Background According to the report published recently by the World Health Organization, the number of cancer cases in the world will increase to 22 million by 2030. So the anticancer drug research and development is taking place in the direction where the new entities are developed which are low in toxicity and are with improved activity. Benzoxazole and its derivative represent a very important class of heterocyclic compounds, which have a diverse therapeutic area. Recently, many active compounds synthesized are very effective; natural products isolated with benzoxazole moiety have also shown to be potent towards cancer. Main text In the last few years, many research groups have designed and developed many novel compounds with benzoxazole as their backbone and checked their anticancer activity. In the review article, the recent developments (mostly after 2015) made in the direction of design and synthesis of new scaffolds with very potent anticancer activity are briefly described. The effect of various heterocycles attached to the benzoxazole and their effect on the anticancer activity are thoroughly studied and recorded in the review. Conclusion These compiled data in the article will surely update the scientific community with the recent development in this area and will provide direction for further research in this area. Benzoxazole ; Moiety ; Anticancer drug ; Combinatorial chemistry ; Chemistry ; Derivative (finance) ; Drug ; Pharmacology ; Stereochemistry ; Medicine ; Organic chemistry ; Business Synthesis and biological activity ; Bioactive Compounds and Antitumor Agents ; Enzyme function and inhibition
Authors: Nicholas Fantuzzi | Michele Bacciocchi | David Benedetti | Jacopo Agnelli
Source: Composites Part C Open Access (article, 2020-12-31)
Field: Materials Science — Polymers and Plastics

The use of sustainable composites for the manufacturing of electric cars The current work presents a material characterization for bio composites used for automotive industrial applications. The mechanical properties are utilized in the design of components of an electric micro-car for the green innovation of automotive industry. The composite material is homogenized as equivalent orthotropic medium and its mechanical properties verified through laboratory testing. Finally a finite element model of some composite parts are analyzed by considering classical materials and innovative bio-composites. The comparison shows the valuable structural performances of the natural-based composites with respect to classical ones both in terms of cost, economical impact and mechanical performances. Orthotropic material ; Automotive industry ; Composite number ; Finite element method ; Composite material ; Materials science ; Characterization (materials science) ; Mechanical engineering ; Structural engineering ; Manufacturing engineering ; Engineering Natural Fiber Reinforced Composites ; Sustainable Design and Development ; Additive Manufacturing and 3D Printing Technologies
Authors: Xitong Xu | Shengbo Chen | Zhengyuan Xu | Yan Yu | Sen Zhang | Rui Dai
Source: Remote Sensing (article, 2020-11-16)
Field: Chemistry — Analytical Chemistry

Exploring Appropriate Preprocessing Techniques for Hyperspectral Soil Organic Matter Content Estimation in Black Soil Area Black soil in northeast China is gradually degraded and soil organic matter (SOM) content decreases at a rate of 0.5% per year because of the long-term cultivation. SOM content can be obtained rapidly by visible and near-infrared (Vis–NIR) spectroscopy. It is critical to select appropriate preprocessing techniques for SOM content estimation through Vis–NIR spectroscopy. This study explored three categories of preprocessing techniques to improve the accuracy of SOM content estimation in black soil area, and a total of 496 ground samples were collected from the typical black soil area at 0–15 cm in Hai Lun City, Heilongjiang Province, northeast of China. Three categories of preprocessing include denoising, data transformation and dimensionality reduction. For denoising, Svitzky-Golay filter (SGF), wavelet packet transform (WPT), multiplicative scatter correction (MSC), and none (N) were applied to spectrum of ground samples. For data transformation, fractional derivatives were allowed to vary from 0 to 2 with an increment of 0.2 at each step. For dimensionality reduction, multidimensional scaling (MDS) and locally linear embedding (LLE) were introduced and compared with principal component analysis (PCA), which was commonly used for dimensionality reduction of soil spectrum. After spectral pretreatments, a total of 132 partial least squares regression (PLSR) models were constructed for SOM content estimation. Results showed that SGF performed better than the other three denoising methods. Low-order derivatives can accentuate spectral features of soil for SOM content estimation; as the order increases from 0.8, the spectrum were more susceptible to spectral noise interferences. In most cases, 0.2–0.8 order derivatives exhibited the best estimation performance. Furthermore, PCA yielded the optimal predictability, the mean residual predictive deviation (RPD) and maximum RPD of the models using PCA were 1.79 and 2.60, respectively. The application of appropriate preprocessing techniques could improve the efficiency and accuracy of SOM content estimation, which is important for the protection of ecological and agricultural environment in black soil area. Hyperspectral imaging ; Principal component analysis ; Dimensionality reduction ; Partial least squares regression ; Soil organic matter ; Mathematics ; Soil test ; Environmental science ; Soil science ; Computer science ; Statistics ; Artificial intelligence ; Soil water Spectroscopy and Chemometric Analyses ; Soil Geostatistics and Mapping ; Geochemistry and Geologic Mapping
Authors: João Otávio Donizette Malafatti | Marcela Piassi Bernardo | Francys Kley Vieira Moreira | Heloísa Ciol | Natália Mayumi Inada | L. H. C. Mattoso | Elaine Cristina Paris
Source: Polymers for Advanced Technologies (article, 2020-02-18)
Field: Materials Science — Materials Chemistry

Electrospun poly(lactic acid) nanofibers loaded with silver sulfadiazine/[Mg–Al]‐layered double hydroxide as an antimicrobial wound dressing Poly(lactic acid) (PLA) is a versatile, bioabsorbable, and biodegradable polymer with excellent biocompatibility and ability to incorporate a great variety of active agents. Silver sulfadiazine (SDZ) is an antibiotic used to control bacterial infection in external wounds. Aiming to combine the properties of PLA and SDZ, hydrotalcite ([Mg–Al]‐LDH) was used as a host matrix to obtain an antimicrobial system efficient in delivering SDZ from electrospun PLA scaffolds intended for wound skin healing. The structural reconstruction method was successfully applied to intercalate silver sulfadiazine in the [Mg–Al]‐LDH, as evidenced by X‐ray diffraction and thermogravimetric analyses. Observations by scanning electron microscopy revealed a good distribution of SDZ‐[Mg–Al]‐LDH within the PLA scaffold. Kinetics studies revealed a slow release of SDZ from the PLA scaffold due to the intercalation in the [Mg–Al]‐LDH. In vitro antimicrobial tests indicated a significant inhibitory effect of SDZ‐[Mg–Al]‐LDH against E scherichia coli and S taphylococcus aureus . This antibacterial activity was sustained in the 2.5‐wt% SDZ‐[Mg–Al]‐LDH–loaded PLA nanofibers, which also displayed excellent biocompatibility towards human cells. The multifunctionality of the PLA/SDZ‐[Mg–Al]‐LDH scaffold reported here is of great significance for various transdermal applications. Silver sulfadiazine ; Biocompatibility ; Materials science ; Antimicrobial ; Nuclear chemistry ; Nanofiber ; Lactic acid ; Thermogravimetric analysis ; Polylactic acid ; Sulfadiazine ; Wound healing ; Polymer ; Chemistry ; Organic chemistry ; Nanotechnology ; Biochemistry ; Antibiotics ; Medicine ; Composite material ; Bacteria ; Surgery Layered Double Hydroxides Synthesis and Applications ; biodegradable polymer synthesis and properties
Authors: Daniel A. Decato | Asia Marie S. Riel | James H. May | Vyacheslav S. Bryantsev | Orion B. Berryman
Source: Angewandte Chemie International Edition (article, 2020-11-05)
Field: Chemistry — Physical and Theoretical Chemistry

Theoretical, Solid‐State, and Solution Quantification of the Hydrogen Bond‐Enhanced Halogen Bond Proximal noncovalent forces are commonplace in natural systems and understanding the consequences of their juxtaposition is critical. This paper experimentally quantifies for the first time a Hydrogen Bond-Enhanced Halogen Bond (HBeXB) without the complexities of protein structure or preorganization. An HBeXB is a halogen bond that has been strengthened when the halogen donor simultaneously accepts a hydrogen bond. Our theoretical studies suggest that electron-rich halogen bond donors are strengthened most by an adjacent hydrogen bond. Furthermore, stronger hydrogen bond donors enhance the halogen bond the most. X-ray crystal structures of halide complexes (X<sup>-</sup> =Br<sup>-</sup> , I<sup>-</sup> ) reveal that HBeXBs produce shorter halogen bonds than non-hydrogen bond analogues. <sup>19</sup> F NMR titrations with chloride highlight that the HBeXB analogue exhibits stronger binding. Together, these results form the foundation for future studies concerning hydrogen bonds and halogen bonds in close proximity. Halogen bond ; Hydrogen bond ; Halogen ; Bond ; Solid-state ; Chemistry ; State (computer science) ; Low-barrier hydrogen bond ; Bond order ; Computational chemistry ; Materials science ; Physical chemistry ; Bond length ; Organic chemistry ; Molecule ; Mathematics ; Business ; Algorithm Crystallography and molecular interactions ; Inorganic Fluorides and Related Compounds ; Advanced Chemical Physics Studies