Molecular Dynamics Simulation of Tolman Length and Interfacial Tension of Symmetric Binary Lennard–Jones Liquid
The Tolman length and interfacial tension of partially miscible symmetric binary Lennard–Jones (LJ) fluids (A, B) was revealed by performing a large-scale molecular dynamics (MD) simulation with a sufficient interfacial area and cutting distance. A unique phenomenon was observed in symmetric binary...
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| Format: | Article |
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MDPI AG
2021-07-01
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| Series: | Symmetry |
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| Online Access: | https://www.mdpi.com/2073-8994/13/8/1376 |
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| author | Hideki Kanda Wahyudiono Motonobu Goto |
| author_facet | Hideki Kanda Wahyudiono Motonobu Goto |
| author_sort | Hideki Kanda |
| collection | DOAJ |
| description | The Tolman length and interfacial tension of partially miscible symmetric binary Lennard–Jones (LJ) fluids (A, B) was revealed by performing a large-scale molecular dynamics (MD) simulation with a sufficient interfacial area and cutting distance. A unique phenomenon was observed in symmetric binary LJ fluids, where two surfaces of tension existed on both sides of an equimolar dividing surface. The range of interaction ε<sub>AB</sub> between the different liquids and the temperature in which the two LJ fluids partially mixed was clarified, and the Tolman length exceeded 3 <i>σ</i> when ε<sub>AB</sub> was strong at higher temperatures. The results show that as the temperature or ε<sub>AB</sub> increases, the Tolman length increases and the interfacial tension decreases. This very long Tolman length indicates that one should be very careful when applying the concept of the liquid–liquid interface in the usual continuum approximation to nanoscale droplets and capillary phase separation in nanopores. |
| first_indexed | 2024-03-10T08:20:42Z |
| format | Article |
| id | doaj.art-a6e3d0c816b14a2da27ccf23f06508df |
| institution | Directory Open Access Journal |
| issn | 2073-8994 |
| language | English |
| last_indexed | 2024-03-10T08:20:42Z |
| publishDate | 2021-07-01 |
| publisher | MDPI AG |
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| series | Symmetry |
| spelling | doaj.art-a6e3d0c816b14a2da27ccf23f06508df2023-11-22T10:00:22ZengMDPI AGSymmetry2073-89942021-07-01138137610.3390/sym13081376Molecular Dynamics Simulation of Tolman Length and Interfacial Tension of Symmetric Binary Lennard–Jones LiquidHideki Kanda0Wahyudiono1Motonobu Goto2Department of Materials Process Engineering, Nagoya University, Furocho, Chikusa, Nagoya 464-8603, JapanDepartment of Materials Process Engineering, Nagoya University, Furocho, Chikusa, Nagoya 464-8603, JapanDepartment of Materials Process Engineering, Nagoya University, Furocho, Chikusa, Nagoya 464-8603, JapanThe Tolman length and interfacial tension of partially miscible symmetric binary Lennard–Jones (LJ) fluids (A, B) was revealed by performing a large-scale molecular dynamics (MD) simulation with a sufficient interfacial area and cutting distance. A unique phenomenon was observed in symmetric binary LJ fluids, where two surfaces of tension existed on both sides of an equimolar dividing surface. The range of interaction ε<sub>AB</sub> between the different liquids and the temperature in which the two LJ fluids partially mixed was clarified, and the Tolman length exceeded 3 <i>σ</i> when ε<sub>AB</sub> was strong at higher temperatures. The results show that as the temperature or ε<sub>AB</sub> increases, the Tolman length increases and the interfacial tension decreases. This very long Tolman length indicates that one should be very careful when applying the concept of the liquid–liquid interface in the usual continuum approximation to nanoscale droplets and capillary phase separation in nanopores.https://www.mdpi.com/2073-8994/13/8/1376interfacial propertyliquid–liquid equilibriumLennard–Jonesmolecular dynamics |
| spellingShingle | Hideki Kanda Wahyudiono Motonobu Goto Molecular Dynamics Simulation of Tolman Length and Interfacial Tension of Symmetric Binary Lennard–Jones Liquid Symmetry interfacial property liquid–liquid equilibrium Lennard–Jones molecular dynamics |
| title | Molecular Dynamics Simulation of Tolman Length and Interfacial Tension of Symmetric Binary Lennard–Jones Liquid |
| title_full | Molecular Dynamics Simulation of Tolman Length and Interfacial Tension of Symmetric Binary Lennard–Jones Liquid |
| title_fullStr | Molecular Dynamics Simulation of Tolman Length and Interfacial Tension of Symmetric Binary Lennard–Jones Liquid |
| title_full_unstemmed | Molecular Dynamics Simulation of Tolman Length and Interfacial Tension of Symmetric Binary Lennard–Jones Liquid |
| title_short | Molecular Dynamics Simulation of Tolman Length and Interfacial Tension of Symmetric Binary Lennard–Jones Liquid |
| title_sort | molecular dynamics simulation of tolman length and interfacial tension of symmetric binary lennard jones liquid |
| topic | interfacial property liquid–liquid equilibrium Lennard–Jones molecular dynamics |
| url | https://www.mdpi.com/2073-8994/13/8/1376 |
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