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<front>
<journal-meta>
<journal-id journal-id-type="publisher">EGUsphere</journal-id>
<journal-title-group>
<journal-title>EGUsphere</journal-title>
<abbrev-journal-title abbrev-type="publisher">EGUsphere</abbrev-journal-title>
<abbrev-journal-title abbrev-type="nlm-ta">EGUsphere</abbrev-journal-title>
</journal-title-group>
<issn pub-type="epub"></issn>
<publisher><publisher-name>Copernicus Publications</publisher-name>
<publisher-loc>Göttingen, Germany</publisher-loc>
</publisher>
</journal-meta>
<article-meta>
<article-id pub-id-type="doi">10.5194/egusphere-2026-1577</article-id>
<title-group>
<article-title>Molecular dynamics study on the liquid-liquid contact angle in liquid-liquid phase separated aerosols</article-title>
</title-group>
<contrib-group><contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Zhang</surname>
<given-names>Chao</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
<xref ref-type="aff" rid="aff2">
<sup>2</sup>
</xref>
<xref ref-type="aff" rid="aff3">
<sup>3</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Liu</surname>
<given-names>Leyi</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Li</surname>
<given-names>Shaopeng</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Lin</surname>
<given-names>Haoyang</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Yang</surname>
<given-names>Yang</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
<xref ref-type="aff" rid="aff2">
<sup>2</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Ma</surname>
<given-names>Nan</given-names>
</name>
<xref ref-type="aff" rid="aff4">
<sup>4</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Wang</surname>
<given-names>Yueshe</given-names>
</name>
<xref ref-type="aff" rid="aff5">
<sup>5</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Wiedensohler</surname>
<given-names>Alfred</given-names>
<ext-link>https://orcid.org/0000-0001-8298-491X</ext-link>
</name>
<xref ref-type="aff" rid="aff6">
<sup>6</sup>
</xref>
</contrib>
</contrib-group><aff id="aff1">
<label>1</label>
<addr-line>School of Energy and Power Engineering, University of Shanghai for Science and  Technology, Shanghai 200093, China</addr-line>
</aff>
<aff id="aff2">
<label>2</label>
<addr-line>Shanghai Key Laboratory of Multiphase Flow and Heat Transfer in Power  Engineering, University of Shanghai for Science and Technology, Shanghai 200093,  China</addr-line>
</aff>
<aff id="aff3">
<label>3</label>
<addr-line>State Key Laboratory of Atmospheric Environment and Extreme Meteorology,  Institute of Atmospheric Physics, Chinese Academy of Sciences, Beijing 100029,   China</addr-line>
</aff>
<aff id="aff4">
<label>4</label>
<addr-line>Institute for Environmental and Climate Research, College of Environment and  Climate, Jinan University, Guangzhou, Guangdong 511443, China</addr-line>
</aff>
<aff id="aff5">
<label>5</label>
<addr-line>State Key Laboratory of Multiphase Flow in Power Engineering, Xi’an Jiaotong  University, Xi’an 710049, China</addr-line>
</aff>
<aff id="aff6">
<label>6</label>
<addr-line>Leibniz Institute for Tropospheric Research, 04318, Leipzig, Germany</addr-line>
</aff>
<pub-date pub-type="epub">
<day>11</day>
<month>05</month>
<year>2026</year>
</pub-date>
<volume>2026</volume>
<fpage>1</fpage>
<lpage>38</lpage>
<permissions>
<copyright-statement>Copyright: &#x000a9; 2026 Chao Zhang et al.</copyright-statement>
<copyright-year>2026</copyright-year>
<license license-type="open-access">
<license-p>This work is licensed under the Creative Commons Attribution 4.0 International License. To view a copy of this licence, visit <ext-link ext-link-type="uri"  xlink:href="https://creativecommons.org/licenses/by/4.0/">https://creativecommons.org/licenses/by/4.0/</ext-link></license-p>
</license>
</permissions>
<self-uri xlink:href="https://egusphere.copernicus.org/preprints/2026/egusphere-2026-1577/">This article is available from https://egusphere.copernicus.org/preprints/2026/egusphere-2026-1577/</self-uri>
<self-uri xlink:href="https://egusphere.copernicus.org/preprints/2026/egusphere-2026-1577/egusphere-2026-1577.pdf">The full text article is available as a PDF file from https://egusphere.copernicus.org/preprints/2026/egusphere-2026-1577/egusphere-2026-1577.pdf</self-uri>
<abstract>
<p>The contact angle is a key parameter in describing the morphology of liquid-liquid phase separated (LLPS) aerosols. However, existing experimental methods are unable to precisely measure the contact angle at the nanoscale. Here, molecular dynamics (MD) simulations based on Martini force field and OPLS-UA force field are conducted to reveal the effects of temperature, water content, inorganic salt (NaCl) content and surfactant (suberic acid) content on the liquid-liquid contact angle in water-dodecane LLPS aerosols, and the applicability of classical Young&amp;rsquo;s equation is analyzed. MD simulations show that the contact angle is positively correlated with temperature and water content but is negatively correlated with NaCl content and suberic acid content. The Martini force field generally results in larger contact angles and stronger influence of NaCl than the OPLS-UA force field. Interfacial tensions of gas-water and water-dodecane calculated based on the OPLS-UA force field are closer to the experimental results. At the nanoscale, the contact angle calculated by Young&apos;s equation always deviates significantly from MD simulations, necessitating the inclusion of line tension. Furthermore, reliable line tensions for different systems have been obtained and fitted with a quartic polynomial function.</p>
</abstract>
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<funding-group>
<award-group id="gs1">
<funding-source>National Natural Science Foundation of China</funding-source>
<award-id>52576167</award-id>
<award-id>52106207</award-id>
<award-id>42530602</award-id>
</award-group>
</funding-group>
</article-meta>
</front>
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