G. A. Kobzev

Thermophysical properties of nanoobjects: Data classification and validity evaluation

The common problems of acquisition, classification, and certification of numerical data on the properties of nanoobjects have been considered. The peculiarity of their physical properties is shown to affect the preparation procedure of the informational stock which predates database creation. As an example, the data on the properties of carbon nanomodifications (nanotubes, graphene, etc.) are given. The key features of the data on nanostructures have been detected: frequent variations of the property nomenclature, size effect, and high level of data uncertainty. A procedure of the data certification is suggested, which includs information on the uncertainty and the quality indexes, estimating the completeness of the information on the subject of inquiry, the measurement/estimation method, and the reproducibility of results.

Nanocarbon materials: Physicochemical and exploitation properties, synthesis methods, and enegretic applications

The development of studies on the preparation, physicochemical properties, and possible applications of carbon nanomaterials in power manufacturing, conversion, and storage systems is analyzed in this review. The authors continue to study the problem of systematization and attestation of numerical data for nanoscale objects and pay special attention to the properties of carbon structures that show the highest application potential and already occupy a definite niche in the nanotechnology market. The features of contemporary systems for power manufacturing, conversion, and storage are considered in detail from the viewpoint of possible application of nanocarbon materials in these systems including the dependence of power device parameters on the complex of nanomaterial properties and details of its structure and synthesis technology.

Systematization of data on the physical and chemical properties and application of carbon nanostructures

The methodical basics of creating information systems on the properties of nanoobjects are developed. It is shown that the main requirement for such systems is the capability of maintaining variations in the logical data structure which is manifested as they permanent change in the nomenclature of the characteristics and identification rules depending on a particular type of nanostructure. Computer technology of organization of the reference data collection taking into account the specific features of nanostructures and nanomaterials is proposed. Nanocarbon and a variety of its studied forms (fullerenes, nanotubes, nanodiamonds, etc.) in combination with continuous datastream on newly discovered forms, elucidation of their properties and potential application was taken for particular implementation of the database. The scheme of data description is based on multifactor classification of carbon nanoforms using topological features, type of chemical bonds, and multiple morphological features. The current content of the database is represented by the thermodynamic properties of fullerenes, their condensed analogues, and nanodiamond particles. It is shown that the database tools provide concentrated storage and dissemination of numerical and qualitative data for a variety of nanocarbon forms of different structure and typology.

Publishing scientific data as linked open data

The concept and computer methods for the implementation of new form-linked data technologies for scientific communication are observed. This concept is being advanced by the Internet creator Tim Berners-Lee in the framework of the general idea of the Semantic WEB with the introduction in internet pages of descriptions that are understood by computers. An overview of the technologies and tools that enable online publishing of open data so that they are automatic linked with thematically related resources is given. Many advantages of the new form of publications in the field of science, viz., the integration of heterogeneous data, access from publications to the original arrays of raw data, and to software, as well as standardization of terms and concepts of the application domain through anappeal to ontologies and vocabularies posted on the web are shown.

The systematization of sources and data on nanotechnologies

An analysis has been performed of several classifications for an extensive interdisciplinary field of nanotechnology. Objective difficulties have been identified in compiling a priori categorization of subject domain due to the increased volume of information flow in combination with the permanent emergence of new concepts and objects. The concept of a semistructured (dynamic) subject catalogue is proposed, which is borrowed from the database technology and is characterized by a variable and a priori unknown structure.

PROPERTIES OF NANOSTRUCTURES: DATA ACQUISITION, CATEGORIZATION, AND EVALUATION

This article is devoted to general problems of development of reference data on properties of nanosized objects. It has been shown that the peculiar features of physical characteristics of nanostructures influence the behavior of an expert engaged in building the relevant computer database of property data. The building procedure includes comprehensive data systematization on the basis of classification of nanostructures and detailed identification of a nano-inherent object within the selected class. The key features of data on nanosized objects are discussed, including variation of property nomenclature, dimensional effects, and a high level of data uncertainty. The approaches to data systematization proposed in the article are considered in terms of ISO recommendations. Along with systematization, we propose a procedure for data certification taking into account a quantitative statement of uncertainty as well as quality indicators. The latter indications address the completeness of the description of both an object and a measurement method as well as the reproducibility of results. As an example, property data of carbon nanoforms (nanotubes, graphene, etc.) are analyzed.

Graphene for solar energy

The current status and recent results of research aimed at the use of graphene and graphene-based materials in solar cells of various kinds are reviewed. The combination of remarkable properties such as high transparency, high mobility of charge carriers, high mechanical strength, and chemical inertness makes graphene a promising candidate as an electrode material. Data on the use of graphene in various photovoltaic systems, including organic polymer-based photovoltaics and dye-sensitized solar cells, are summarized and analyzed.

Integration of databases on substance properties: Approaches and technologies

This paper discusses the Data Center project, which provides integration of the scientific electronic resources (mainly databases) that are developed and supported by the Russian Academy of Sciences. The integration technology has been verified within the framework of the Properties of Substances and Materials interdisciplinary theme, which is represented in many Institutes of engineering and natural-science profiles of the RAS. The possibilities of the XML language and ontological modeling are considered for the formalized description of the subject field of the properties of substances. Successful examples of work with databases on properties demonstrate that software engineering has achieved a high level and allows for the development of common exchange standards for heterogeneous resources.

A universal metadata system for the characterization of nanomaterials

This paper presents a detailed analysis of a newly developed system for the identification of nanomaterials and nanostructures of an arbitrary nature. The system has been created as a result of the joint work of the Committee on Data for Science and Technology (CODATA) and the International Council for Science (ICSI). It is shown that at its core the developed system is an extended set of metadata that reflect the conceptual framework of a scientific discipline. Their features include a wide coverage of the sum of the properties and characteristics, as well as the possibility of adding new headings, i.e., support for the evolution of the conceptual scheme that meets the requirements of the subject field. Limitations in the possibilities of the representation of certain categories of nanomaterials, especially of macroscopic objects, are found. It is shown that it is possible to overcome them by the active use of existing ontologies in the field of materials science.

Nanoinformatics: Problems, methods, and technologies

This paper outlines the range of problems solved by nanoinformatics, which is a newly originated discipline that combines the methods and tools for the propagation of data on nanomaterials as well as the instruments and technologies based on them. The specific features determined by the interdisciplinary character and rapid evolution of this knowledge area are summarized for the data on the properties of nanosized objects. The most-popular resources (databases, classifiers, and ontologies) on the properties of nanomaterials are presented. Some topical disproportions, which have occurred in nanoinformatics due to the predominant attention to nanomedicine at the expense of the traditional application fields of nanotechnologies, such as electronics and energetics, are pointed out. The general nanomaterial terminology and classification standards, which form a basis for the design of new databases and ontologies, are considered in detail. The CODATA (Committee on Data for Science and Technology) international standard for the universal description of a nanomaterial is proposed for use as the most advanced and universal approach to the solution of problems in nanoinformatics.