Chemistry of Hetera-buckybowl Trichalcogenasumanenes

Synlett ◽  
2020 ◽  
Vol 31 (11) ◽  
pp. 1050-1063 ◽  
Author(s):  
Xiangfeng Shao ◽  
Dongxu Li
Keyword(s):  
Charge Transfer ◽  
Physical Properties ◽  
Materials Science ◽  
Research Progress ◽  
Optoelectronic Materials ◽  
Oxidation Reactions ◽  
Main Group Elements ◽  
Benzene Rings ◽  
Regioselective Oxidation ◽  
Significant Attention

Buckybowls attract significant attention in chemistry and materials science owing to their unique features related to both geometric and electronic aspects. Doping the π-skeleton of buckybowls with the main group elements results in hetera-buckybowls, and accordingly has a large influence on the chemical and physical properties. This account summarizes our research progress on hetera-buckybowl trichalcogenasumanenes (TCSs), including their synthesis, regioselective oxidations, transformation into various hetero polycycles (chiral π-systems, molecular spoons, etc.), and their application as optoelectronic materials.1 Introduction2 Synthesis of TCSs3 Structural and Electronic Features of TCSs4 Regioselective Oxidation of TCSs4.1 Cleavage of the Edged Benzene Rings4.2 Oxidation of the Thiophene Rings4.3 Transformation of Butoxy Groups into an ortho-Quinone4.4 Intermolecular Charge Transfer4.5 Influence of Chalcogen Atoms on Oxidation Reactions5 Synthesis of Hetero Polycycles from TCSs6 Optoelectronic Properties of TCSs and Their Derivatives7 Conclusion

scholarly journals Enabling deeper learning on big data for materials informatics applications

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Dipendra Jha ◽  
Vishu Gupta ◽  
Logan Ward ◽  
Zijiang Yang ◽  
Christopher Wolverton ◽  
...  
Keyword(s):  
Neural Networks ◽  
Big Data ◽  
Deep Learning ◽  
Deep Neural Networks ◽  
Materials Science ◽  
Prediction Models ◽  
Model Performance ◽  
Materials Informatics ◽  
Learning Framework ◽  
Significant Attention

AbstractThe application of machine learning (ML) techniques in materials science has attracted significant attention in recent years, due to their impressive ability to efficiently extract data-driven linkages from various input materials representations to their output properties. While the application of traditional ML techniques has become quite ubiquitous, there have been limited applications of more advanced deep learning (DL) techniques, primarily because big materials datasets are relatively rare. Given the demonstrated potential and advantages of DL and the increasing availability of big materials datasets, it is attractive to go for deeper neural networks in a bid to boost model performance, but in reality, it leads to performance degradation due to the vanishing gradient problem. In this paper, we address the question of how to enable deeper learning for cases where big materials data is available. Here, we present a general deep learning framework based on Individual Residual learning (IRNet) composed of very deep neural networks that can work with any vector-based materials representation as input to build accurate property prediction models. We find that the proposed IRNet models can not only successfully alleviate the vanishing gradient problem and enable deeper learning, but also lead to significantly (up to 47%) better model accuracy as compared to plain deep neural networks and traditional ML techniques for a given input materials representation in the presence of big data.

scholarly journals Topological electronics

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Matthew J. Gilbert
Keyword(s):  
Information Processing ◽  
Physical Properties ◽  
Materials Science ◽  
Electronic Device ◽  
Condensed Matter ◽  
Topological Phases ◽  
Applied Physics ◽  
New Paradigm ◽  
Topological Materials ◽  
Device Applications

AbstractWithin the broad and deep field of topological materials, there are an ever-increasing number of materials that harbor topological phases. While condensed matter physics continues to probe the exotic physical properties resulting from the existence of topological phases in new materials, there exists a suite of “well-known” topological materials in which the physical properties are well-characterized, such as Bi2Se3 and Bi2Te3. In this context, it is then appropriate to ask if the unique properties of well-explored topological materials may have a role to play in applications that form the basis of a new paradigm in information processing devices and architectures. To accomplish such a transition from physical novelty to application based material, the potential of topological materials must be disseminated beyond the reach of condensed matter to engender interest in diverse areas such as: electrical engineering, materials science, and applied physics. Accordingly, in this review, we assess the state of current electronic device applications and contemplate the future prospects of topological materials from an applied perspective. More specifically, we will review the application of topological materials to the general areas of electronic and magnetic device technologies with the goal of elucidating the potential utility of well-characterized topological materials in future information processing applications.

Self Assembling Nanostructured Delivery Vehicles for Biochemically Reactive Pairs

1994 ◽  
Vol 351 ◽  
Author(s):  
Nir Kossovsky ◽  
A. Gelman ◽  
H.J. Hnatyszyn ◽  
E. Sponsler ◽  
G.-M. Chow
Keyword(s):  
Physical Properties ◽  
Self Assembly ◽  
Materials Science ◽  
Technology Development ◽  
Biological Behavior ◽  
X Ray Diffraction ◽  
Self Assembling ◽  
Transmission Electron ◽  
Carbon Ceramic

ABSTRACTIntrigued by the deceptive simplicity and beauty of macromolecular self-assembly, our laboratory began studying models of self-assembly using solids, glasses, and colloidal substrates. These studies have defined a fundamental new colloidal material for supporting members of a biochemically reactive pair.The technology, a molecular transportation assembly, is based on preformed carbon ceramic nanoparticles and self assembled calcium-phosphate dihydrate particles to which glassy carbohydrates are then applied as a nanometer thick surface coating. This carbohydrate coated core functions as a dehydroprotectant and stabilizes surface immobilized members of a biochemically reactive pair. The final product, therefore, consists of three layers. The core is comprised of the ceramic, the second layer is the dehydroprotectant carbohydrate adhesive, and the surface layer is the biochemically reactive molecule for which delivery is desired.We have characterized many of the physical properties of this system and have evaluated the utility of this delivery technology in vitro and in animal models. Physical characterization has included standard and high resolution transmission electron microscopy, electron and x-ray diffraction and ζ potential analysis. Functional assays of the ability of the system to act as a nanoscale dehydroprotecting delivery vehicle have been performed on viral antigens, hemoglobin, and insulin. By all measures at present, the favorable physical properties and biological behavior of the molecular transportation assembly point to an exciting new interdisciplinary area of technology development in materials science, chemistry and biology.

Symmetry-general ab initio computation of physical properties using quantum software integrated with crystal structure databases: results and perspectives

2002 ◽  
Vol 58 (3) ◽  
pp. 349-357 ◽  
Author(s):  
Yvon Le Page ◽  
Paul W. Saxe ◽  
John R. Rodgers
Keyword(s):  
Crystal Structure ◽  
Physical Properties ◽  
Ab Initio ◽  
Materials Science ◽  
Science Research ◽  
Elastic Tensor ◽  
Pure Phase ◽  
Simulation And Experiment ◽  
Structure Databases ◽  
Using Data

The timely integration of crystal structure databases, such as CRYSTMET, ICSD etc., with quantum software, like VASP, OresteS, ElectrA etc., allows ab initio cell and structure optimization on existing pure-phase compounds to be performed seamlessly with just a few mouse clicks. Application to the optimization of rough structure models, and possibly new atomic arrangements, is detailed. The ability to reproduce observed cell data can lead to an assessment of the intrinsic plausibility of a structure model, even without a competing model. The accuracy of optimized atom positions is analogous to that from routine powder studies. Recently, the ab initio symmetry-general least-squares extraction of the coefficients of the elastic tensor for pure-phase materials using data from corresponding entries in crystal structure databases was automated. A selection of highly encouraging results is presented, stressing the complementarity of simulation and experiment. Additional physical properties also appear to be computable using existing quantum software under the guidance of an automation scheme designed following the above automation for the elastic tensor. This possibility creates the exciting perspective of mining crystal structure databases for new materials with combinations of physical properties that were never measured before. Crystal structure databases can accordingly be expected to become the cornerstone of materials science research within a very few years, adding immense practical value to the archived structure data.

Targeted Alternation in Properties of Solid Amorphous-Nanocrystalline Material in Exposing to Nanosecond Laser Radiation

2021 ◽  
Vol 410 ◽  
pp. 469-474
Author(s):  
Ivan S. Safronov ◽  
Alexander I. Ushakov
Keyword(s):  
Laser Radiation ◽  
Physical Properties ◽  
Materials Science ◽  
Chemical Properties ◽  
High Energy ◽  
Strength Properties ◽  
Nanosecond Laser ◽  
Processing Modes ◽  
Traditional Processing ◽  
Physical And Chemical

One of the most important purposes of materials science is the ability to govern the physical properties of materials characterized by different structures. The strength properties of nanostructured metal alloys do not always meet the exploitation requirements. The set of properties of such materials is stable within narrow limits: temperature, mechanical, and corrosion conditions. Traditional processing modes are ineffective for such materials. Attempts to use them often lead to the loss of unique physical and chemical properties. The most effective methods of processing such materials are associated with the use of laser radiation. The laser pulse has a number of features, including a complex effect on the surface layers of the material. Spot and short irradiation with high-energy rays can preserve the unique physical properties of samples as a whole and improve strength indicators without destroying the structure of the material as a whole.

Experimental charge-density analysis towards predictive materials science

2021 ◽  
Vol 4 (03) ◽  
pp. 50-71
Author(s):  
Leonardo Dos Santos ◽  
Bernardo L. Rodrigues ◽  
Camila B. Pinto
Keyword(s):  
Physical Properties ◽  
Charge Density ◽  
Materials Science ◽  
New Materials ◽  
Wide Applicability ◽  
Density Analysis ◽  
Properties Of Materials ◽  
A Charge ◽  
Experimental Charge Density

The ongoing increase in the number of experimental charge-density studies can be related to both the technological advancements and the wide applicability of the method. Regarding materials science, the understanding of bonding features and their relation to the physical properties of materials can not only provide means to optimize such properties, but also to predict and design new materials with the desired ones. In this tutorial, we describe the steps for a charge-density analysis, emphasizing the most relevant features and briefly discussing the applications of the method.

scholarly journals Applications of magnetic and multiferroic core/shell nanostructures and their physical properties

DYNA ◽  
2018 ◽  
Vol 85 (207) ◽  
pp. 29-35
Author(s):  
Claudia Milena Bedoya-Hincapié ◽  
Elisabeth Restrepo-Parra ◽  
Luis Demetrio López-Carreño
Keyword(s):  
Physical Properties ◽  
Biomedical Applications ◽  
Magnetic Behavior ◽  
Core Shell ◽  
Cellular Functions ◽  
Shell Nanostructures ◽  
Biomedical Field ◽  
Core Shell Structure ◽  
Significant Attention ◽  
Stimulation Of

The potential of nanotechnology in the biomedical field has been crucial for contributing to the possibility of efficiently meeting present necessities with novel materials. Over the last few decades, nanostructures with a core/shell structure have attracted significant attention because of the possibility of changing their physical properties by varying their chemistry and geometry. These structures have become relevant in targeted therapy (drug delivery and treatments to complement chemotherapy and radiotherapy), imaging and in the stimulation of cellular functions. Thus in this paper the current development of core/shell nanostructures is reviewed, emphasizing the physical properties of those that have been proposed as potentially having biomedical applications, which are based in a magnetic behavior or in a mixture of magnetic and electric (multiferroic) phenomena.

scholarly journals ОЦІНКА ПОКАЗНИКІВ КОМФОРТНОСТІ БІЛИЗНЯНИХ ТРИКОТАЖНИХ ПОЛОТЕН ДЛЯ ЗАНЯТЬ СПОРТОМ

2019 ◽  
Vol 136 (4) ◽  
pp. 106-114
Author(s):  
С. І. Арабулі ◽  
А. Т. Арабулі ◽  
С. С. Ототюк ◽  
В. В. Клочко ◽  
Д. Ю. Черепенко
Keyword(s):  
Physical Properties ◽  
Materials Science ◽  
Experimental Studies ◽  
Basic Principles ◽  
Textile Materials ◽  
Clothing Comfort ◽  
Modern Methods

Determination  of  comfort properties  of  knitted  underwear for  sports and  comparison  of traditional and innovative underwear for thermal underwear. Methodology.  The  article  provides  an  analysis  of  the  modern  range  of  textile  materials  for underwear, analyzes the latest developments in the design of thermal underwear. The modern methods have been used to determine clothing comfort and physical properties of textile materials. Experimental studies are based on the basic principles of textile materials science.

Research Progress on Microreactor Technology in oxidation reactions

2021 ◽  
Vol 25 ◽  
Author(s):  
Jian Chen ◽  
Mengjing Zhu ◽  
Fuwei Xianga ◽  
Junfeng Li ◽  
Hongjun Yang ◽  
...  
Keyword(s):  
Oxidation Reaction ◽  
Heat Transfer Performance ◽  
Structural Characteristics ◽  
Research Progress ◽  
Oxidation Reactions ◽  
Olefin Oxidation ◽  
Precise Control ◽  
Safety Production ◽  
Microreactor Technology ◽  
Mass And Heat Transfer

: In recent years, the development of the chemical industry has been moving in a green, safe and efficient direction. Oxidation reactions are one of the most important types of reaction, and have key applications in food, medicine, and cosmetics, petrochemicals. However, the occurrence of the oxidation reaction is accompanied by a strong exothermic phenomenon, and improper control can easily lead to safety problems and even explosions. The realization of an environmentally friendly oxidation reaction is a key industrial milestone. The unique structural characteristics of microreactors result in good mass and heat transfer performance, precise control of the reaction temperature, reduced risk of explosion, improved safety production and selectivity of products. These unique advantages of the microreactor determine its significant application value in oxidation reactions. In this paper, the research progress of several typical oxidation reactions including alkane oxidation, alcohol oxidation, aldosterone oxidation, aromatics oxidation and olefin oxidation combined with microreactors is reviewed systematically.

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