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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">171</article-id>
      <article-id pub-id-type="doi"></article-id>

      <title-group>
        <article-title>Перспективы вычислительного скрининга устойчивых к реакциям на~аноде  растворителей для литий-ионных аккумуляторов</article-title>
        <trans-title-group xml:lang="en">
          <trans-title>
            Prospects for computational screening of solvents for lithium-ion batteries
          </trans-title>
        </trans-title-group>
      </title-group>

      <contrib-group>
        <contrib contrib-type="author">
          <name-alternatives>
            <name xml:lang="ru">
              <surname>Орехов</surname>
              <given-names>Максим Александрович</given-names>
            </name>
            <name xml:lang="en">
              <surname>Orekhov</surname>
              <given-names>M.A.</given-names>
            </name>
          </name-alternatives>
          <xref ref-type="aff" rid="id1">ОИВТ РАН</xref>
        </contrib>

      </contrib-group>

      <aff-alternatives id="id1">
        <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="2024-03-29">
        <day>29</day>
        <month>03</month>
        <year>2024</year>
      </pub-date>

      <volume>12</volume>
      <issue>3</issue>
      <fpage>16</fpage>
      <lpage>19</lpage>

      <abstract xml:lang="ru">
        <p>Показано, что растворители, менее подверженные паразитным реакциям на аноде  при протекании тока, в среднем имеют более низкую диэлектрическую проницаемость. Как~следствие, в них хуже растворяются соли и чаще образуются катион-анионные пары, мешающие работе литий-ионных аккумуляторов. Это объясняет возникновение таких пар в экспериментальных работах с новыми электрохимически устойчивыми растворителями. С другой стороны, показано, что число электрохимически устойчивых молекул в химическом пространстве  достаточно велико. Из 400 рассмотренных молекул из базы PubChem 40 % являются электрохимически устойчивыми. Таким образом, поиск электрохимически устойчивых растворителей с высокой диэлектрической проницаемостью является актуальной задачей.</p>
      </abstract>

      <abstract xml:lang="en" abstract-type="summary">
        <p>It has been shown that solvents that are less susceptible to parasitic reactions when current flows have, on average, a lower dielectric constant. As a result, salts are less soluble in them and cation-anion pairs are more often formed, which interfere with the operation of Li-ion batteries. This explains the appearance of such pairs in experimental work with new electrochemically stable solvents. On the other hand, it has been shown that the number of electrochemically stable molecules in the chemical space is quite large. Of the 400 molecules examined from the PubChem database, 40 % are electrochemically stable. Thus, the search for electrochemically stable solvents with high dielectric constant is an urgent task.</p>
      </abstract>

      <kwd-group kwd-group-type="author-keywords" xml:lang="ru">
        <kwd>электролиты</kwd>
        <kwd>вычислительный скрининг</kwd>
        <kwd>cDFT</kwd>
      </kwd-group>

      <kwd-group kwd-group-type="author-keywords" xml:lang="en">
        <kwd>electrolytes</kwd>
        <kwd>computational screening</kwd>
        <kwd>cDFT</kwd>
      </kwd-group>

    </article-meta>
  </front>
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