jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Annop Ektarawong | Yuan Ping Feng | Björn Alling
Source: Physical Review Materials (article, 2019-05-30)
Field: Materials Science — Materials Chemistry

Phase stability of two-dimensional monolayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>As</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi mathvariant="normal">P</mml:mi><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math> solid solutions revealed by a first-principles cluster expansion The phase stability of two-dimensional monolayer ${\mathrm{As}}_{1\ensuremath{-}x}{\mathrm{P}}_{x}$ solid solutions, exhibiting the puckered ($\ensuremath{\alpha}$ phase) and buckled ($\ensuremath{\beta}$ phase) structures are investigated using a first-principles cluster-expansion method. Canonical Monte Carlo simulations, together with harmonic approximation, are performed to capture the influences of thermally induced configurational disorder and lattice vibrations on the phase stability of monolayer ${\mathrm{As}}_{1\ensuremath{-}x}{\mathrm{P}}_{x}$. We first demonstrate that, as the temperature approaches 0 K, the monolayer ${\mathrm{As}}_{1\ensuremath{-}x}{\mathrm{P}}_{x}$ displays a tendency toward phase separation into its constituent elemental phases, and thus no stable ordered structures of ${\mathrm{As}}_{1\ensuremath{-}x}{\mathrm{P}}_{x}$, both $\ensuremath{\alpha}$ and $\ensuremath{\beta}$ phases, are predicted to be thermodynamically stable. We further reveal with the inclusion of the lattice vibrational contributions that $\ensuremath{\beta}\ensuremath{-}{\mathrm{As}}_{1\ensuremath{-}x}{\mathrm{P}}_{x}$ is thermodynamically favored over $\ensuremath{\alpha}\ensuremath{-}{\mathrm{As}}_{1\ensuremath{-}x}{\mathrm{P}}_{x}$ across the entire composition range even at 0 K and increasingly so at higher temperature, and a continuous series of disordered solid solution of $\ensuremath{\beta}\ensuremath{-}{\mathrm{As}}_{1\ensuremath{-}x}{\mathrm{P}}_{x}$, where $0\ensuremath{\leqslant}\phantom{\rule{4pt}{0ex}}x\phantom{\rule{4pt}{0ex}}\ensuremath{\leqslant}1$, is predicted at the temperature above 550 K. These findings not only indicate that the ordered structures of monolayer $\ensuremath{\alpha}\ensuremath{-}{\mathrm{As}}_{1\ensuremath{-}x}{\mathrm{P}}_{x}$ and $\ensuremath{\beta}\ensuremath{-}{\mathrm{As}}_{1\ensuremath{-}x}{\mathrm{P}}_{x}$, frequently studied in the literature, may not exist in nature, but also presumably suggest that monolayer $\ensuremath{\alpha}\ensuremath{-}{\mathrm{As}}_{1\ensuremath{-}x}{\mathrm{P}}_{x}$ is metastable with respect to monolayer $\ensuremath{\beta}\ensuremath{-}{\mathrm{As}}_{1\ensuremath{-}x}{\mathrm{P}}_{x}$. Crystallography ; Monolayer ; Lattice (music) ; Physics ; Materials science ; Phase transition ; Condensed matter physics ; Chemistry ; Nanotechnology 2D Materials and Applications ; Advanced Thermoelectric Materials and Devices ; Topological Materials and Phenomena
Authors: Rupalben Kaushalkumar Jani | Mansi Pandya | Hemali Rathod
Source: Journal of Drug Delivery and Therapeutics (article, 2019-04-15)
Field: Materials Science — Biomaterials

Liposomes encapsulating cyclodextrin enclosed hydrophobic anti-cancer drugs: a novel drug delivery system for cancer. In the current situation in the health care industry is to face many challenges to cure the cancer. The second highest death were noticed by the cancer in society. Therefore, the efficient treatment is required. There many treatmentsare available to cure the cancer but not found much efficient. The advance development in the hydrophobic drug in the form of water-soluble drug cyclodextrin complex in liposomes has been investigated. This new investigation in to the complex in liposomes play key role in combination of the cyclodextrin and liposomes in the one common system. Such system would potentially increase the drug to lipid mass ratio. In comparison to conventional treatment this ratio is high therefore it enlarges the range of insoluble drug amenable to encapsulation to include, allow targeting, of complexes to specific sites and reduce toxicity, for instance and membrane destabilizing agents. This extensive review explores the novel drug delivery for the cancer treatment. Keywords: Liposomes, cyclodextrin, anti-cancer, novel drug delivery system Liposome ; Cyclodextrin ; Drug ; Drug delivery ; Cancer therapy ; Chemistry ; Cancer ; Cancer treatment ; Pharmacology ; Nanotechnology ; Combinatorial chemistry ; Medicine ; Materials science ; Biochemistry ; Organic chemistry ; Internal medicine Nanoparticle-Based Drug Delivery ; Biochemical and Molecular Research ; Cancer Research and Treatment
Authors: Hong Jian Zhao | Jorge Íñiguez
Source: npj Computational Materials (article, 2019-09-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Creating multiferroic and conductive domain walls in common ferroelastic compounds Abstract Domain walls in ferroelectrics and ferroelastics often present peculiar functional properties, offering an intriguing route toward the design of nano-devices. Here we use first-principles simulations to illustrate an approach for engineering such walls, working with representative ferroelastic perovskites LaGaO 3 and CaTiO 3 (insulating, non-magnetic, non-polar). We show that a wide range of substitutional dopants can be used to create long-range-ordered structures confined within the walls of these compounds, yielding functional interfaces with tailor-made properties. We thus identify clear-cut strategies to produce metallic walls within an insulating matrix. Further, we find ways to create magnetic walls that also display ferroelectric order (proper or improper), thus providing an original route to obtain magnetoelectric multiferroics. Given the recent developments on the preparation of high-density domain structures in perovskite films, our results suggest a definite path toward new functional nano-materials. Multiferroics ; Ferroelectricity ; Materials science ; Condensed matter physics ; Dopant ; Domain wall (magnetism) ; Domain (mathematical analysis) ; Ferroelasticity ; Ferroics ; Nanotechnology ; Perovskite (structure) ; Magnetic field ; Crystallography ; Optoelectronics ; Doping ; Chemistry ; Physics ; Phase transition ; Dielectric ; Magnetization Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Magnetic and transport properties of perovskites and related materials
Authors: Jacob Nilsson | Fredrik Sandin | Jerker Delsing
Source:  (preprint, 2019-07-01)
Field: Materials Science — Materials Chemistry

Interoperability and machine-to-machine translation model with mappings to machine learning tasks Modern large-scale automation systems integrate thousands to hundreds of thousands of physical sensors and actuators. Demands for more flexible reconfiguration of production systems and optimization across different information models, standards and legacy systems challenge current system interoperability concepts. Automatic semantic translation across information models and standards is an increasingly important problem that needs to be addressed to fulfill these demands in a cost-efficient manner under constraints of human capacity and resources in relation to timing requirements and system complexity. Here we define a translator-based operational interoperability model for interacting cyber-physical systems in mathematical terms, which includes system identification and ontology-based translation as special cases. We present alternative mathematical definitions of the translator learning task and mappings to similar machine learning tasks and solutions based on recent developments in machine learning. Possibilities to learn translators between artefacts without a common physical context, for example in simulations of digital twins and across layers of the automation pyramid are briefly discussed. Computer science ; Interoperability ; Automation ; Control reconfiguration ; Artificial intelligence ; Context (archaeology) ; Cyber-physical system ; Machine translation ; Machine learning ; Ontology ; Software engineering ; Embedded system ; Engineering ; World Wide Web Machine Learning in Materials Science ; Semantic Web and Ontologies ; Scientific Computing and Data Management
Authors: Н. Т. Кахраманов | Kh. V. Allahverdiyeva | D.R. Nurullayeva
Source: Chemical Problems (article, 2019-01-01)
Field: Materials Science — General Materials Science

ON PREPARATION OF POLYMER COMPOSITES WITH IMPROVED ELECTROPHYSICAL AND PHYSICAL-MECHANICAL PROPERTIES The work deals with the results of analytical review of the development and research of polymer composite materials with improved electro-physical and physical-mechanical properties. It found that the selection of special fillers, their variation by quantity and particle sizes in the polymer matrix can essentially affect the electro-conductivity of material and thereby regulate their electret properties on the whole. It revealed that the use of traditional fillers of carbon-black, graphite, minerals, metals, etc. in the composition of thermoplastics, reactoplastics and rubber makes it possible to prepare antistatic products, electromagnetic protective coatings, resistors, various types of current-conducting materials. The use of various light-weight fillers allows preparing lowdensity composites with higher physical-mechanical and electret properties. The spheroplastics based on siloxane elastomer began gaining a larger popularity. There is the data on carbon-blackfilled composite materials based on polyolefins which, at definite ratios, allow preparing the electroconductive products. A certain place in the review is given to the use of highly dispersed metal powders for the improvement of the electret characteristics of composites. Much attention is paid to the investigation of nanofilled composites with the use of large set of the dispersed minerals. The use of hybride polymer nanocomposites opens up new perspectives for their wider use in the production of current-conductive materials. The possibility of chemical binding of mineral filler particles with polymer matrix using the binders with conjugated double bonds provides innovative approaches to the creation of high-strength and heat-resistant electroconductive composites. It becomes obvious that the most perspective direction of preparation of materials with high electret properties must be based on mechanical-chemical synthesis of composite materials. Materials science ; Composite material ; Filler (materials) ; Polymer ; Antistatic agent ; Elastomer ; Carbon black ; Composite number ; Conductive polymer ; Natural rubber Material Properties and Applications ; Industrial Engineering and Technologies ; Advanced Energy Technologies and Civil Engineering Innovations
Authors: Emanuela Sirtori | Francesco Giffoni | Chiara Pancotti | Alessandra Caputo | Gelsomina Catalano | Massimo Florio
Source: CERN Document Server (European Organization for Nuclear Research) (article, 2019-02-01)
Field: Materials Science — Materials Chemistry

Impact of CERN procurement actions on industry : 28 illustrative success stories CERN is a world-renowned centre for scientific research, celebrated, amongst other feats, for its recent discovery of the Higgs boson. Behind this and other discoveries, lies a vast accelerator complex, which hosts the largest machine in the world, the Large Hadron Collider (LHC), and its experiments. From its beginning in 1954, CERN has provided a unique facility to scientists worldwide. Its harsh operational conditions, subject to extreme temperatures, vacuum and radiation, as well as geophysical constraints, provide unique challenges that have led to state-of-the-art developments in many technological fields. CERN operations call for advanced expertise in three areas: accelerator, detector and computing technologies. Answering these needs has led to sophisticated developments in cryogenics, superconducting magnets, and radiation hard electronics and microelectronics, to name but a few. Industry is a key partner in this endeavour. Setting up an accelerator complex as large as CERN’s - from concept and design to full-scale workable machine - requires major involvement of industrial partners. Contracts with CERN, especially those linked to advanced engineering and state-of-the-art technology, help industry drive its innovation. The know-how acquired by CERN during the development phase is necessarily transferred to the industrial partners manufacturing components. The process allows companies to develop new products or improve existing ones. Beyond the product, it can be beneficial to the entire manufacturing processes through improved quality or novel procedures. This report demonstrates that the benefits spill over across the entire supply chain to subcontractors too, showing the extent of CERN’s impact on the industrial landscape of its Member States. As one of the drivers behind state-of-the-art technology, CERN’s procurement contracts with industry spark off real added value to society. This publication contributes to the study of the impact of CERN activity on society. It focuses on the benefits that CERN procurement actions can generate on its supplier companies. The goal is to highlight examples of successful partnerships between CERN and its suppliers and share these success stories. Procurement ; Business ; Operations management ; Industrial organization ; Marketing ; Engineering Graphite, nuclear technology, radiation studies
Authors: Teodora Malaeru | E. Patroi | Delia Pătroi | Eugen Manta | Virgil Marinescu | Gabriela Georgescu
Source: Revista de Chimie (article, 2019-05-15)
Field: Chemistry — Organic Chemistry

Influence of Synthesis Parameters of FeNi3 Alloy Nanoparticles Obtained by Chemical Reduction Method in Aqueous Solution This paper reports the synthesis of FeNi3 alloy nanoparticles by chemical reduction of the Fe2+ and Ni2+ ions, from the corresponding chlorides, with hydrazine (N2H4�H2O) as a reducing agent in aqueous solution at room temperature by modifying the molar ratio of the ions Fe2+: Ni2+, reaction time, with and without amine-type growth promoter, and reducing both, with or without ultrasonic aid. The FeNi3 alloy nanoparticles have been investigated by XRD, EDS spectrum analysis, SEM and VSM. When the molar ratio of Fe2+ and Ni2+ is equal to 1:3, reducing both, with or without ultrasonic aid, Fe2+ and Ni2+ were completely reduced into Fe and Ni, resulting FeNi3 alloy with a face-centered cubic (fcc) crystal structure. EDS analysis supported the presence of metal ions in atomic weight corresponding to the stoichiometric ratio of initial reaction. SEM analysis showed that nanoparticles of FeNi3 alloy have a spherical structural morphology. Hysteresis loop show a ferromagnetic behaviour of the FeNi3 alloy nanoparticles at room temperature. Alloy ; Aqueous solution ; Materials science ; Nanoparticle ; Stoichiometry ; Reducing agent ; Molar ratio ; Ion ; Metal ions in aqueous solution ; Chemical engineering ; Analytical Chemistry (journal) ; Metal ; Inorganic chemistry ; Nuclear chemistry ; Metallurgy ; Nanotechnology ; Chemistry ; Catalysis ; Physical chemistry ; Chromatography ; Organic chemistry Nanomaterials for catalytic reactions ; Magnetic properties of thin films ; Advanced Materials Characterization Techniques
Authors: El-Sayed Soliman A. Said | El-Aziz Othman El Saeed Abdul | Mohamed Reda Ezz-eldin | Galal A.M Taha Howayda | Abd-Elmonem El-kattan Walaa
Source: Nuclear and Radiation Safety (article, 2019-09-19)
Field: Materials Science — Materials Chemistry

Modification of Cable Insulation Characteristics Using Nanocomposites for the Nuclear Power Plant Nowadays, the nuclear power plant (NPP) lifetime can be extended to 80 years. This allows recommending the modifications in some properties of cross-linked polyethylene (XLPE) cable insulation. This work is laboratory implementation of nanofillers such as silicon dioxide (SiO2) and clay to enhance cable insulation. The volume resistivity, capacitance, dielectric loss, tensile strength and elongation properties were tested and measured for the nanosized samples. Furthermore, these measurements were carried out for modified XLPE/SiO2 and XLPE/clay samples with additive concentration of 1, 2.5, 4 and 5 weight percentage (wt. %). The officially documented results showed much better cable electrical insulation and mechanical profile. 205% and 189% improvement in volume resistivity was observed for XLPE/SiO2 and XLPE/clay, respectively. The analytical calculations were in agreement with the experimental results. Materials science ; Polyethylene ; Composite material ; Ultimate tensile strength ; Dielectric ; Capacitance ; Nanocomposite ; Elongation ; Volume (thermodynamics) ; Dielectric strength ; Power cable ; Electrical resistivity and conductivity ; Electrical engineering ; Optoelectronics ; Engineering ; Chemistry High voltage insulation and dielectric phenomena ; Electrical Fault Detection and Protection ; Thermal Analysis in Power Transmission
Authors: E. Bassey | Mohammed Adamu Gwana | Abdullah Kofar Na’isai Mu’azu | Gana Umara Modu
Source: World Journal of Advanced Research and Reviews (article, 2019-04-30)
Field: Chemistry — Inorganic Chemistry

Qualitative phytochemicals screening and antimicrobial susceptibility patterns of coconut oil extract on some selected bacteria and fungi Focuses on its high values, coconut product; nutritional and health benefits have currently been attributed to its intake, antioxidant and anticancer properties. This research study is aimed at evaluating the phytochemical content of coconut (Cocos nucifera) oil and determines the susceptibility pattern against some selected microbes. The findings revealed that it contained phytochemicals; alkaloid, glycosides, resins, saponins, tannins and terpenoid. Subjected to susceptibility testing on some bacterial and fungal; agar diffusion method was being applied and inhibition zones which indicated its antimicrobial properties. Assay of antibacterial activity of standard bacteria organisms showed that Staphyloccus aureus had the highest susceptibility to coconut oil while Pseudomonas aeroginosa had the least, Candida albicans had a higher susceptibility to coconut oil more than Aspergillus fumigatus in antifungal testing. This was concluded from their average zones of inhibition; 14.55mm (32%) for Staphylococcus aureus, 12.1 mm (27%) for Streptococcus pneumonia, 10.95 mm (24%) for Escherichia coli and 7.7 mm (17%) for Pseudomonas aeroginosa. And for the fungal are 18.5mm (55%) for Candida albicans and 15.1mm (45%) for Aspergillus fumigatus. The utilization of coconut oil should be promoted as a functional food in Nigeria and the use of coconut seed flesh in our diets should be encouraged for health supporting functions and considered to be responsible for the many benefits attributed to its consumption. Antimicrobial ; Candida albicans ; Phytochemical ; Aspergillus fumigatus ; Food science ; Cocos nucifera ; Coconut oil ; Staphylococcus aureus ; Biology ; Aspergillus niger ; Microbiology ; Agar diffusion test ; Traditional medicine ; Pseudomonas aeruginosa ; Bacteria ; Botany ; Medicine Coconut Research and Applications ; Advanced Chemical Sensor Technologies ; Essential Oils and Antimicrobial Activity
Authors: Gunhild A. Reigstad | Paula Coussy | Julian Straus | Chiara Bordin | Stefan Jaehnert | Sigmund Østtveit Størset | Benjamin Ruff
Source: Duo Research Archive (University of Oslo) (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Hydrogen for Europe - Final report of the pre-study At present there is an ongoing process within the EU on how to fulfil the commitment made to the Paris agreement. The role of hydrogen, and in particular hydrogen from natural gas combined with capture and storage of the produced CO2 (CCS), is debated. The hydrogen for Europe pre-study has been undertaken with the purpose of assessing current knowledge about the potential hydrogen has to decarbonize the European economy. The assessment has been set up to answer three main questions: 1.What is the potential for reducing greenhouse gas (GHG) emissions using hydro-gen? 2.What is the relative cost of alternative transitioning pathways for the European energy system, from today to 2050 and beyond? 3.What is the viability, e.g. technology readiness, safety, policy and regulatory barriers, of the energy transition paths? It is found that hydrogen from natural gas with CCS has the potential to reduce the current European GHG emissions by 19% by 2050, replacing fossil fuels in the power, residential, commercial, transport and industry sectors. This is regarded as an upper bounds value for the potential. Today and well beyond 2030, the emissions from production of hydrogen from natural gas with CCS is estimated to be significantly lower than emissions from pro-duction of hydrogen using electrolysers and average European grid electricity. Until the power sector is fully decarbonized, it is important to account for the impact on its decarbonization rate from the latter kind of hydrogen production. The average European grid electricity is used in the current study as a simplified approach. With regards to cost of alternative transitioning pathways for the European energy system, and the viability e.g. in terms of technology readiness, there is limited knowledge at current. This is due to e.g. that hydrogen production from natural gas with CCS is not included, or that the results are derived for smaller geographic areas and thus not directly trans-ferable to the EU as a whole. Computer science Catalytic Processes in Materials Science ; Hybrid Renewable Energy Systems ; Catalysts for Methane Reforming
Authors: Shuangjia Zheng | Jiahua Rao | Zhongyue Zhang | Jun Xu | Yuedong Yang
Source: arXiv (Cornell University) (preprint, 2019-07-02)
Field: Materials Science — Materials Chemistry

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks Synthesis planning is the process of recursively decomposing target molecules into available precursors. Computer-aided retrosynthesis can potentially assist chemists in designing synthetic routes, but at present it is cumbersome and provides results of dissatisfactory quality. In this study, we develop a template-free self-corrected retrosynthesis predictor (SCROP) to perform a retrosynthesis prediction task trained by using the Transformer neural network architecture. In the method, the retrosynthesis planning is converted as a machine translation problem between molecular linear notations of reactants and the products. Coupled with a neural network-based syntax corrector, our method achieves an accuracy of 59.0% on a standard benchmark dataset, which increases &gt;21% over other deep learning methods, and &gt;6% over template-based methods. More importantly, our method shows an accuracy 1.7 times higher than other state-of-the-art methods for compounds not appearing in the training set. Retrosynthetic analysis ; Transformer ; Artificial neural network ; Computer science ; Artificial intelligence ; Benchmark (surveying) ; Machine translation ; Notation ; Process (computing) ; Machine learning ; Engineering ; Mathematics ; Voltage ; Programming language Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis