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  <front>
    <journal-meta>
      <journal-id journal-id-type="publisher-id">journal</journal-id>

      <journal-title-group>
        <journal-title>Вестник Объединенного института высоких температур</journal-title>
        <abbrev-journal-title abbrev-type="publisher">Вестник ОИВТ РАН</abbrev-journal-title>
      </journal-title-group>

      <issn pub-type="epub">2658-669X</issn>

      <publisher>
        <publisher-name>ОИВТ РАН</publisher-name>
      </publisher>
    </journal-meta>

    <article-meta>
      <article-id pub-id-type="publisher-id">115</article-id>
      <article-id pub-id-type="doi"></article-id>

      <title-group>
        <article-title>Изучение транспортных свойств н-нонана в модели SAFT-$ gamma$ Mie</article-title>
        <trans-title-group xml:lang="en">
          <trans-title>
            Study of transport properties of n-nonan in the SAFT-$ gamma$ Mie model
          </trans-title>
        </trans-title-group>
      </title-group>

      <contrib-group>
        <contrib contrib-type="author">
          <name-alternatives>
            <name xml:lang="ru">
              <surname></surname>
              <given-names> </given-names>
            </name>
            <name xml:lang="en">
              <surname>Smirnov</surname>
              <given-names>O.M.</given-names>
            </name>
          </name-alternatives>
          <xref ref-type="aff" rid="id1">МФТИ</xref>
        </contrib>

        <contrib contrib-type="author">
          <name-alternatives>
            <name xml:lang="ru">
              <surname></surname>
              <given-names> </given-names>
            </name>
            <name xml:lang="en">
              <surname>Lenev</surname>
              <given-names>D.Y.</given-names>
            </name>
          </name-alternatives>
          <xref ref-type="aff" rid="id2">ОИВТ РАН</xref>
        </contrib>

        <contrib contrib-type="author">
          <name-alternatives>
            <name xml:lang="ru">
              <surname></surname>
              <given-names> </given-names>
            </name>
            <name xml:lang="en">
              <surname>Pisarev</surname>
              <given-names>V.V.</given-names>
            </name>
          </name-alternatives>
          <xref ref-type="aff" rid="id3">ОИВТ РАН</xref>
        </contrib>

      </contrib-group>

      <aff-alternatives id="id1">
        <aff xml:lang="ru">
          <label>МФТИ</label>
          <institution>Московский физико-технический институт (государственный университет) (Долгопрудный, Россия)</institution>
          <addr-line>Долгопрудный, Россия</addr-line>
        </aff>
        <aff xml:lang="en">
          <label>JIHT RAS</label>
          <institution>Joint Institute for High Temperatures of the Russian Academy of Sciences (Moscow, Russia)</institution>
          <addr-line>Moscow, Russia</addr-line>
        </aff>
      </aff-alternatives>

      <aff-alternatives id="id2">
        <aff xml:lang="ru">
          <label>ОИВТ РАН</label>
          <institution>Объединенный институт высоких температур РАН (Москва, Россия)</institution>
          <addr-line>Москва, Россия</addr-line>
        </aff>
        <aff xml:lang="en">
          <label>JIHT RAS</label>
          <institution>Joint Institute for High Temperatures of the Russian Academy of Sciences (Moscow, Russia)</institution>
          <addr-line>Moscow, Russia</addr-line>
        </aff>
      </aff-alternatives>

      <aff-alternatives id="id3">
        <aff xml:lang="ru">
          <label>ОИВТ РАН</label>
          <institution>Объединенный институт высоких температур РАН (Москва, Россия)</institution>
          <addr-line>Москва, Россия</addr-line>
        </aff>
        <aff xml:lang="en">
          <label>JIHT RAS</label>
          <institution>Joint Institute for High Temperatures of the Russian Academy of Sciences (Moscow, Russia)</institution>
          <addr-line>Moscow, Russia</addr-line>
        </aff>
      </aff-alternatives>

      <pub-date publication-format="electronic" date-type="pub" pub-type="epub" iso-8601-date="2023-02-22">
        <day>22</day>
        <month>02</month>
        <year>2023</year>
      </pub-date>

      <volume>8</volume>
      <issue>4</issue>
      <fpage>18</fpage>
      <lpage>21</lpage>

      <abstract xml:lang="ru">
        <p>Проанализирована точность расчета коэффициентов диффузии и вязкости для  mbox{н-нонана}~(C$_{9}$H$_{20}$) в модели SAFT-$ gamma$ Mie. Выполнено моделирование н-нонана с помощью модели SAFT-$ gamma$ Mie методом молекулярной динамики с помощью программного пакета LAMMPS. Расчеты проводились для температуры 323~K и давлений в промежутке от 10 до 80~МПа. С~помощью формулы Эйнштейна--Смолуховского был определен коэффициент самодиффузии.  mbox{Через} формулу Грина--Кубо для автокорреляционной функции сдвиговых напряжений был получен коэффициент сдвиговой вязкости. На основании зависимости диффузии от обратной вязкости вычислен гидродинамический радиус молекулы н-нонана. Данные результаты показывают, что SAFT-$ gamma$ Mie модель удовлетворительно воспроизводит транспортные свойства н-нонана.</p>
      </abstract>

      <abstract xml:lang="en" abstract-type="summary">
        <p>The accuracy of diffusion and viscosity coefficient calculations for n-nonane (C$_{9}$H$_{20}$) is analyzed using the SAFT-$ gamma$ Mie model. Molecular dynamics simulations of n-nonane are performed using the LAMMPS software package. Calculations are carried out for the temperature 323~K and pressures ranging from 10 to 80~MPa. The self-diffusion coefficient is determined using the Einstein-Smoluchowski formula, and the shear viscosity coefficient is obtained using the Green-Kubo formula for the autocorrelation function of shear stresses. Based on the dependence of diffusion on inverse viscosity, the hydrodynamic radius of the n-nonane molecule is calculated. The results indicate that the SAFT-$ gamma$ Mie model satisfactorily reproduces the transport properties of n-nonane.</p>
      </abstract>

      <kwd-group kwd-group-type="author-keywords" xml:lang="ru">
        <kwd>молекулярная динамика</kwd>
        <kwd>нонан</kwd>
        <kwd>SAFT-gamma</kwd>
        <kwd>диффузия</kwd>
        <kwd>вязкость</kwd>
      </kwd-group>

      <kwd-group kwd-group-type="author-keywords" xml:lang="en">
        <kwd>molecular dynamics</kwd>
        <kwd>nonan</kwd>
        <kwd>SAFT-gamma</kwd>
        <kwd>diffusion</kwd>
        <kwd>viscosity</kwd>
      </kwd-group>

    </article-meta>
  </front>
  <back>
    <ref-list>
      <ref id="ref1">
        <mixed-citation publication-type="other" xml:lang="ru">
          Williams D. E. // J. Chem. Phys. — 1967. — Vol. 47. — P. 4680–4684         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Williams D. E. // J. Chem. Phys. — 1967. — Vol. 47. — P. 4680–4684         
        </mixed-citation>
      </ref>
      <ref id="ref2">
        <mixed-citation publication-type="other" xml:lang="ru">
          Jorgensen W. L., Madura J., Swenson C. // J. Am. Chem. Soc. — 1984. — Vol. 106. — P. 6638–6646         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Jorgensen W. L., Madura J., Swenson C. // J. Am. Chem. Soc. — 1984. — Vol. 106. — P. 6638–6646         
        </mixed-citation>
      </ref>
      <ref id="ref3">
        <mixed-citation publication-type="other" xml:lang="ru">
          Ungerer P., Lachet V., Tavitian B. // Oil Gas Sci. Technol. — 2006. — Vol. 61.         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Ungerer P., Lachet V., Tavitian B. // Oil Gas Sci. Technol. — 2006. — Vol. 61.         
        </mixed-citation>
      </ref>
      <ref id="ref4">
        <mixed-citation publication-type="other" xml:lang="ru">
          Jorgensen W. L., Maxwell D. S., Tirado-Rives J. // J. Am. Chem. Soc. — 1996. — Vol. 118. — No. 45. — P. 11225-11236         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Jorgensen W. L., Maxwell D. S., Tirado-Rives J. // J. Am. Chem. Soc. — 1996. — Vol. 118. — No. 45. — P. 11225-11236         
        </mixed-citation>
      </ref>
      <ref id="ref5">
        <mixed-citation publication-type="other" xml:lang="ru">
          Martin M. G., Siepmann J. I. // J. Phys. Chem. B. — 1998. — Vol. 102. — No. 14. — P. 2569-2577         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Martin M. G., Siepmann J. I. // J. Phys. Chem. B. — 1998. — Vol. 102. — No. 14. — P. 2569-2577         
        </mixed-citation>
      </ref>
      <ref id="ref6">
        <mixed-citation publication-type="other" xml:lang="ru">
          Rahman S. U., Lobanova O. R., Jiménez-Serratos G., Braga C., Raptis V., Müller E. A., Jackson G., Avenda\ no C., Galindo A. // J. Phys. Chem. Biophys. — 2018. — Vol. 122 39. — P. 9161–9177         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Rahman S. U., Lobanova O. R., Jiménez-Serratos G., Braga C., Raptis V., Müller E. A., Jackson G., Avenda\ no C., Galindo A. // J. Phys. Chem. Biophys. — 2018. — Vol. 122 39. — P. 9161–9177         
        </mixed-citation>
      </ref>
      <ref id="ref7">
        <mixed-citation publication-type="other" xml:lang="ru">
          Potoff J., Bernard-Brunel D. // J. Phys. Chem. Biophys. — 2009. — Vol. 113. — P. 14725–14731         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Potoff J., Bernard-Brunel D. // J. Phys. Chem. Biophys. — 2009. — Vol. 113. — P. 14725–14731         
        </mixed-citation>
      </ref>
      <ref id="ref8">
        <mixed-citation publication-type="other" xml:lang="ru">
          Nielsen S. O., Lopez C. F., Srinivas G., Klein M. L. // J. Chem. Phys. — 2003. — Vol. 119. — P. 7043–7049         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Nielsen S. O., Lopez C. F., Srinivas G., Klein M. L. // J. Chem. Phys. — 2003. — Vol. 119. — P. 7043–7049         
        </mixed-citation>
      </ref>
      <ref id="ref9">
        <mixed-citation publication-type="other" xml:lang="ru">
          Maerzke K., Siepmann J. // J. Phys. Chem. Biophys. — 2011. — Vol. 115. — P. 3452-3465         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Maerzke K., Siepmann J. // J. Phys. Chem. Biophys. — 2011. — Vol. 115. — P. 3452-3465         
        </mixed-citation>
      </ref>
      <ref id="ref10">
        <mixed-citation publication-type="other" xml:lang="ru">
          Thompson A. P., others // Comput. Phys. Commun. — 2022. — Vol. 271. — P. 108171         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Thompson A. P., others // Comput. Phys. Commun. — 2022. — Vol. 271. — P. 108171         
        </mixed-citation>
      </ref>
      <ref id="ref11">
        <mixed-citation publication-type="other" xml:lang="ru">
          Shinoda W., Shiga M., Mikami M. // Phys. Rev. B. — 2004. — Vol. 69. — No. 13. — P. 134103         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Shinoda W., Shiga M., Mikami M. // Phys. Rev. B. — 2004. — Vol. 69. — No. 13. — P. 134103         
        </mixed-citation>
      </ref>
      <ref id="ref12">
        <mixed-citation publication-type="other" xml:lang="ru">
          Assael M., Papadaki M. I. // Int. J. Thermophys. — 1991. — Vol. 12. — P. 801–810         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Assael M., Papadaki M. I. // Int. J. Thermophys. — 1991. — Vol. 12. — P. 801–810         
        </mixed-citation>
      </ref>
      <ref id="ref13">
        <mixed-citation publication-type="other" xml:lang="ru">
          Kondratyuk N., Lenev D., Pisarev V. // J. Chem. Phys. — 2020. — Vol. 152. — No. 19. — P. 191104         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Kondratyuk N., Lenev D., Pisarev V. // J. Chem. Phys. — 2020. — Vol. 152. — No. 19. — P. 191104         
        </mixed-citation>
      </ref>
      <ref id="ref14">
        <mixed-citation publication-type="other" xml:lang="ru">
          Winkelmann J. Self-diffusion coefficient of nonane: Datasheet from Physical Chemistry Volume 15B1: ``Diffusion in Gases, Liquids and Electrolytes&apos;&apos; in SpringerMaterials (https://doi.org/10.1007/978-3-540-73735-3_210)         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Winkelmann J. Self-diffusion coefficient of nonane: Datasheet from Physical Chemistry Volume 15B1: ``Diffusion in Gases, Liquids and Electrolytes&apos;&apos; in SpringerMaterials (https://doi.org/10.1007/978-3-540-73735-3_210)         
        </mixed-citation>
      </ref>
      <ref id="ref15">
        <mixed-citation publication-type="other" xml:lang="ru">
          Kondratyuk N. D., Orekhov M. A. // J. Phys.: Conf. Ser. — 2020. — Vol. 1556. — No. 1. — P. 012048         
        </mixed-citation>
        <mixed-citation publication-type="other" xml:lang="en">
          Kondratyuk N. D., Orekhov M. A. // J. Phys.: Conf. Ser. — 2020. — Vol. 1556. — No. 1. — P. 012048         
        </mixed-citation>
      </ref>
    </ref-list>
  </back>

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