Structure and properties of heavy organic residue from coal hydrogenation View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2015-10

AUTHORS

Zh. K. Kairbekov, A. M. Gyulmaliev, T. A. Yarkova, N. T. Smagulova, A. Zh. Kairbekov

ABSTRACT

On the basis of elementary analysis and 13C NMR spectroscopy, as well as the mean molecular mass and the degree of aromatic content, a structural model of bitumen (coal oil) that satisfies experimental data is formulated. The fragmentary composition of the model is determined: alkyl, naphthene, and aromatic components are present. On the basis of the PM6 quantum-chemical method, with geometric optimization of the electronic structure of a hypothetical bitumen molecule from coal hydrogenation, the interatomic distances and ionization potential are calculated. The IR spectrum is proposed. The uppermost occupied molecular orbital is identified. In the approximation of a supermolecule consisting of two molecules, the interplane distances and molecular-interaction energy are determined. The proposed method of investigating the structure and properties of complex organic systems may be used in the development of processing technologies for carbon-bearing materials. More... »

PAGES

367-371

References to SciGraph publications

  • 2015-01. Catalytic hydrogenation of Oi-Karagai coal in COKE AND CHEMISTRY
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.3103/s1068364x15100038

    DOI

    http://dx.doi.org/10.3103/s1068364x15100038

    DIMENSIONS

    https://app.dimensions.ai/details/publication/pub.1049306385


    Indexing Status Check whether this publication has been indexed by Scopus and Web Of Science using the SN Indexing Status Tool
    Incoming Citations Browse incoming citations for this publication using opencitations.net

    JSON-LD is the canonical representation for SciGraph data.

    TIP: You can open this SciGraph record using an external JSON-LD service: JSON-LD Playground Google SDTT

    [
      {
        "@context": "https://springernature.github.io/scigraph/jsonld/sgcontext.json", 
        "about": [
          {
            "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/09", 
            "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
            "name": "Engineering", 
            "type": "DefinedTerm"
          }, 
          {
            "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0904", 
            "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
            "name": "Chemical Engineering", 
            "type": "DefinedTerm"
          }
        ], 
        "author": [
          {
            "affiliation": {
              "alternateName": "Al-Farabi Kazakh National University, ul. Karasai-batyra 95a, 050012, Almaty, Kazakhstan", 
              "id": "http://www.grid.ac/institutes/grid.77184.3d", 
              "name": [
                "Al-Farabi Kazakh National University, ul. Karasai-batyra 95a, 050012, Almaty, Kazakhstan"
              ], 
              "type": "Organization"
            }, 
            "familyName": "Kairbekov", 
            "givenName": "Zh. K.", 
            "id": "sg:person.016661552243.82", 
            "sameAs": [
              "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.016661552243.82"
            ], 
            "type": "Person"
          }, 
          {
            "affiliation": {
              "alternateName": "Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, pr. Leninskii 29, 119991, Moscow, Russia", 
              "id": "http://www.grid.ac/institutes/grid.423490.8", 
              "name": [
                "Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, pr. Leninskii 29, 119991, Moscow, Russia"
              ], 
              "type": "Organization"
            }, 
            "familyName": "Gyulmaliev", 
            "givenName": "A. M.", 
            "id": "sg:person.011577241722.70", 
            "sameAs": [
              "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.011577241722.70"
            ], 
            "type": "Person"
          }, 
          {
            "affiliation": {
              "alternateName": "Razumovskii Moscow State University of Technology and Management, ul. Zemlyanoi Val 73, 109004, Moscow, Russia", 
              "id": "http://www.grid.ac/institutes/None", 
              "name": [
                "Razumovskii Moscow State University of Technology and Management, ul. Zemlyanoi Val 73, 109004, Moscow, Russia"
              ], 
              "type": "Organization"
            }, 
            "familyName": "Yarkova", 
            "givenName": "T. A.", 
            "id": "sg:person.012740704262.74", 
            "sameAs": [
              "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.012740704262.74"
            ], 
            "type": "Person"
          }, 
          {
            "affiliation": {
              "alternateName": "Al-Farabi Kazakh National University, ul. Karasai-batyra 95a, 050012, Almaty, Kazakhstan", 
              "id": "http://www.grid.ac/institutes/grid.77184.3d", 
              "name": [
                "Al-Farabi Kazakh National University, ul. Karasai-batyra 95a, 050012, Almaty, Kazakhstan"
              ], 
              "type": "Organization"
            }, 
            "familyName": "Smagulova", 
            "givenName": "N. T.", 
            "id": "sg:person.015427613777.79", 
            "sameAs": [
              "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.015427613777.79"
            ], 
            "type": "Person"
          }, 
          {
            "affiliation": {
              "alternateName": "Al-Farabi Kazakh National University, ul. Karasai-batyra 95a, 050012, Almaty, Kazakhstan", 
              "id": "http://www.grid.ac/institutes/grid.77184.3d", 
              "name": [
                "Al-Farabi Kazakh National University, ul. Karasai-batyra 95a, 050012, Almaty, Kazakhstan"
              ], 
              "type": "Organization"
            }, 
            "familyName": "Kairbekov", 
            "givenName": "A. Zh.", 
            "id": "sg:person.015764660706.68", 
            "sameAs": [
              "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.015764660706.68"
            ], 
            "type": "Person"
          }
        ], 
        "citation": [
          {
            "id": "sg:pub.10.3103/s1068364x15010032", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1013529934", 
              "https://doi.org/10.3103/s1068364x15010032"
            ], 
            "type": "CreativeWork"
          }
        ], 
        "datePublished": "2015-10", 
        "datePublishedReg": "2015-10-01", 
        "description": "On the basis of elementary analysis and 13C NMR spectroscopy, as well as the mean molecular mass and the degree of aromatic content, a structural model of bitumen (coal oil) that satisfies experimental data is formulated. The fragmentary composition of the model is determined: alkyl, naphthene, and aromatic components are present. On the basis of the PM6 quantum-chemical method, with geometric optimization of the electronic structure of a hypothetical bitumen molecule from coal hydrogenation, the interatomic distances and ionization potential are calculated. The IR spectrum is proposed. The uppermost occupied molecular orbital is identified. In the approximation of a supermolecule consisting of two molecules, the interplane distances and molecular-interaction energy are determined. The proposed method of investigating the structure and properties of complex organic systems may be used in the development of processing technologies for carbon-bearing materials.", 
        "genre": "article", 
        "id": "sg:pub.10.3103/s1068364x15100038", 
        "inLanguage": "en", 
        "isAccessibleForFree": false, 
        "isPartOf": [
          {
            "id": "sg:journal.1136036", 
            "issn": [
              "1068-364X", 
              "1934-8398"
            ], 
            "name": "Coke and Chemistry", 
            "publisher": "Allerton Press", 
            "type": "Periodical"
          }, 
          {
            "issueNumber": "10", 
            "type": "PublicationIssue"
          }, 
          {
            "type": "PublicationVolume", 
            "volumeNumber": "58"
          }
        ], 
        "keywords": [
          "quantum chemical methods", 
          "molecular interaction energy", 
          "complex organic systems", 
          "coal hydrogenation", 
          "NMR spectroscopy", 
          "molecular orbitals", 
          "IR spectra", 
          "bitumen molecules", 
          "elementary analysis", 
          "mean molecular mass", 
          "fragmentary composition", 
          "electronic structure", 
          "ionization potential", 
          "aromatic components", 
          "interatomic distances", 
          "hydrogenation", 
          "organic systems", 
          "aromatic content", 
          "organic residues", 
          "interplane distance", 
          "molecules", 
          "molecular mass", 
          "supermolecules", 
          "carbon-bearing materials", 
          "alkyl", 
          "spectroscopy", 
          "structure", 
          "geometric optimization", 
          "orbitals", 
          "properties", 
          "naphthenes", 
          "structural model", 
          "experimental data", 
          "spectra", 
          "bitumen", 
          "materials", 
          "residues", 
          "composition", 
          "energy", 
          "method", 
          "potential", 
          "basis", 
          "distance", 
          "content", 
          "components", 
          "analysis", 
          "optimization", 
          "degree", 
          "system", 
          "technology", 
          "mass", 
          "development", 
          "model", 
          "approximation", 
          "data"
        ], 
        "name": "Structure and properties of heavy organic residue from coal hydrogenation", 
        "pagination": "367-371", 
        "productId": [
          {
            "name": "dimensions_id", 
            "type": "PropertyValue", 
            "value": [
              "pub.1049306385"
            ]
          }, 
          {
            "name": "doi", 
            "type": "PropertyValue", 
            "value": [
              "10.3103/s1068364x15100038"
            ]
          }
        ], 
        "sameAs": [
          "https://doi.org/10.3103/s1068364x15100038", 
          "https://app.dimensions.ai/details/publication/pub.1049306385"
        ], 
        "sdDataset": "articles", 
        "sdDatePublished": "2022-06-01T22:13", 
        "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
        "sdPublisher": {
          "name": "Springer Nature - SN SciGraph project", 
          "type": "Organization"
        }, 
        "sdSource": "s3://com-springernature-scigraph/baseset/20220601/entities/gbq_results/article/article_651.jsonl", 
        "type": "ScholarlyArticle", 
        "url": "https://doi.org/10.3103/s1068364x15100038"
      }
    ]
     

    Download the RDF metadata as:  json-ld nt turtle xml License info

    HOW TO GET THIS DATA PROGRAMMATICALLY:

    JSON-LD is a popular format for linked data which is fully compatible with JSON.

    curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.3103/s1068364x15100038'

    N-Triples is a line-based linked data format ideal for batch operations.

    curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.3103/s1068364x15100038'

    Turtle is a human-readable linked data format.

    curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.3103/s1068364x15100038'

    RDF/XML is a standard XML format for linked data.

    curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.3103/s1068364x15100038'


     

    This table displays all metadata directly associated to this object as RDF triples.

    151 TRIPLES      22 PREDICATES      82 URIs      73 LITERALS      6 BLANK NODES

    Subject Predicate Object
    1 sg:pub.10.3103/s1068364x15100038 schema:about anzsrc-for:09
    2 anzsrc-for:0904
    3 schema:author N9a6216c9ac17414db9151cccd30fb131
    4 schema:citation sg:pub.10.3103/s1068364x15010032
    5 schema:datePublished 2015-10
    6 schema:datePublishedReg 2015-10-01
    7 schema:description On the basis of elementary analysis and 13C NMR spectroscopy, as well as the mean molecular mass and the degree of aromatic content, a structural model of bitumen (coal oil) that satisfies experimental data is formulated. The fragmentary composition of the model is determined: alkyl, naphthene, and aromatic components are present. On the basis of the PM6 quantum-chemical method, with geometric optimization of the electronic structure of a hypothetical bitumen molecule from coal hydrogenation, the interatomic distances and ionization potential are calculated. The IR spectrum is proposed. The uppermost occupied molecular orbital is identified. In the approximation of a supermolecule consisting of two molecules, the interplane distances and molecular-interaction energy are determined. The proposed method of investigating the structure and properties of complex organic systems may be used in the development of processing technologies for carbon-bearing materials.
    8 schema:genre article
    9 schema:inLanguage en
    10 schema:isAccessibleForFree false
    11 schema:isPartOf N746648ff769345618f3dccc3e06ebedc
    12 N765d9732b3cf4a5d8477e7841ce93130
    13 sg:journal.1136036
    14 schema:keywords IR spectra
    15 NMR spectroscopy
    16 alkyl
    17 analysis
    18 approximation
    19 aromatic components
    20 aromatic content
    21 basis
    22 bitumen
    23 bitumen molecules
    24 carbon-bearing materials
    25 coal hydrogenation
    26 complex organic systems
    27 components
    28 composition
    29 content
    30 data
    31 degree
    32 development
    33 distance
    34 electronic structure
    35 elementary analysis
    36 energy
    37 experimental data
    38 fragmentary composition
    39 geometric optimization
    40 hydrogenation
    41 interatomic distances
    42 interplane distance
    43 ionization potential
    44 mass
    45 materials
    46 mean molecular mass
    47 method
    48 model
    49 molecular interaction energy
    50 molecular mass
    51 molecular orbitals
    52 molecules
    53 naphthenes
    54 optimization
    55 orbitals
    56 organic residues
    57 organic systems
    58 potential
    59 properties
    60 quantum chemical methods
    61 residues
    62 spectra
    63 spectroscopy
    64 structural model
    65 structure
    66 supermolecules
    67 system
    68 technology
    69 schema:name Structure and properties of heavy organic residue from coal hydrogenation
    70 schema:pagination 367-371
    71 schema:productId N006d996db66247d48ce8138141debc3b
    72 Nedec475f9c884f40949d575a1fd45afa
    73 schema:sameAs https://app.dimensions.ai/details/publication/pub.1049306385
    74 https://doi.org/10.3103/s1068364x15100038
    75 schema:sdDatePublished 2022-06-01T22:13
    76 schema:sdLicense https://scigraph.springernature.com/explorer/license/
    77 schema:sdPublisher N9d63d691567649bfbaab62669763841a
    78 schema:url https://doi.org/10.3103/s1068364x15100038
    79 sgo:license sg:explorer/license/
    80 sgo:sdDataset articles
    81 rdf:type schema:ScholarlyArticle
    82 N006d996db66247d48ce8138141debc3b schema:name doi
    83 schema:value 10.3103/s1068364x15100038
    84 rdf:type schema:PropertyValue
    85 N2820783667db4536b7bf0c4ba7f260fd rdf:first sg:person.015764660706.68
    86 rdf:rest rdf:nil
    87 N3f0b6648339f42da894a1c3adc2350d6 rdf:first sg:person.012740704262.74
    88 rdf:rest Nb5c5e917c3f04100884f43b2c7662a85
    89 N746648ff769345618f3dccc3e06ebedc schema:volumeNumber 58
    90 rdf:type schema:PublicationVolume
    91 N765d9732b3cf4a5d8477e7841ce93130 schema:issueNumber 10
    92 rdf:type schema:PublicationIssue
    93 N90762a57e463439789c104b3dc6afb8e rdf:first sg:person.011577241722.70
    94 rdf:rest N3f0b6648339f42da894a1c3adc2350d6
    95 N9a6216c9ac17414db9151cccd30fb131 rdf:first sg:person.016661552243.82
    96 rdf:rest N90762a57e463439789c104b3dc6afb8e
    97 N9d63d691567649bfbaab62669763841a schema:name Springer Nature - SN SciGraph project
    98 rdf:type schema:Organization
    99 Nb5c5e917c3f04100884f43b2c7662a85 rdf:first sg:person.015427613777.79
    100 rdf:rest N2820783667db4536b7bf0c4ba7f260fd
    101 Nedec475f9c884f40949d575a1fd45afa schema:name dimensions_id
    102 schema:value pub.1049306385
    103 rdf:type schema:PropertyValue
    104 anzsrc-for:09 schema:inDefinedTermSet anzsrc-for:
    105 schema:name Engineering
    106 rdf:type schema:DefinedTerm
    107 anzsrc-for:0904 schema:inDefinedTermSet anzsrc-for:
    108 schema:name Chemical Engineering
    109 rdf:type schema:DefinedTerm
    110 sg:journal.1136036 schema:issn 1068-364X
    111 1934-8398
    112 schema:name Coke and Chemistry
    113 schema:publisher Allerton Press
    114 rdf:type schema:Periodical
    115 sg:person.011577241722.70 schema:affiliation grid-institutes:grid.423490.8
    116 schema:familyName Gyulmaliev
    117 schema:givenName A. M.
    118 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.011577241722.70
    119 rdf:type schema:Person
    120 sg:person.012740704262.74 schema:affiliation grid-institutes:None
    121 schema:familyName Yarkova
    122 schema:givenName T. A.
    123 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.012740704262.74
    124 rdf:type schema:Person
    125 sg:person.015427613777.79 schema:affiliation grid-institutes:grid.77184.3d
    126 schema:familyName Smagulova
    127 schema:givenName N. T.
    128 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.015427613777.79
    129 rdf:type schema:Person
    130 sg:person.015764660706.68 schema:affiliation grid-institutes:grid.77184.3d
    131 schema:familyName Kairbekov
    132 schema:givenName A. Zh.
    133 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.015764660706.68
    134 rdf:type schema:Person
    135 sg:person.016661552243.82 schema:affiliation grid-institutes:grid.77184.3d
    136 schema:familyName Kairbekov
    137 schema:givenName Zh. K.
    138 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.016661552243.82
    139 rdf:type schema:Person
    140 sg:pub.10.3103/s1068364x15010032 schema:sameAs https://app.dimensions.ai/details/publication/pub.1013529934
    141 https://doi.org/10.3103/s1068364x15010032
    142 rdf:type schema:CreativeWork
    143 grid-institutes:None schema:alternateName Razumovskii Moscow State University of Technology and Management, ul. Zemlyanoi Val 73, 109004, Moscow, Russia
    144 schema:name Razumovskii Moscow State University of Technology and Management, ul. Zemlyanoi Val 73, 109004, Moscow, Russia
    145 rdf:type schema:Organization
    146 grid-institutes:grid.423490.8 schema:alternateName Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, pr. Leninskii 29, 119991, Moscow, Russia
    147 schema:name Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, pr. Leninskii 29, 119991, Moscow, Russia
    148 rdf:type schema:Organization
    149 grid-institutes:grid.77184.3d schema:alternateName Al-Farabi Kazakh National University, ul. Karasai-batyra 95a, 050012, Almaty, Kazakhstan
    150 schema:name Al-Farabi Kazakh National University, ul. Karasai-batyra 95a, 050012, Almaty, Kazakhstan
    151 rdf:type schema:Organization
     




    Preview window. Press ESC to close (or click here)


    ...