Abstract
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 εAB between the different liquids and the temperature in which the two LJ fluids partially mixed was clarified, and the Tolman length exceeded 3 σ when εAB was strong at higher temperatures. The results show that as the temperature or εAB 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.
Highlights
The surface tension of liquid has been examined widely and is well known
The purpose of molecular dynamics simulation is not to reproduce reality but to provide the interfacial properties between the LJ liquid and the liquid treated by molecular dynamics simulation as an ideal material, which is required by the thermodynamic equation to explain the various complex phenomena in the nanopores simulated by the molecular dynamics simulation
An NVE molecular dynamics simulation of symmetric binary Lennard–Jones LJ fluids was used in this study
Summary
The surface tension of liquid has been examined widely and is well known. In a gas–liquid interface, two surfaces exist: the surface of tension and equimolar dividing surface. Díaz-Herrera et al examined the bulk phase diagram and temperature dependence of interfacial tension for various interaction strengths with a cutoff of 3 σ [48,49] They did not examine the surface of tension and equimolar dividing surface in the interfacial region of a binary LJ fluid mixture. In 2020, researchers have focused on the importance of the cutting distance, and gas–liquid equilibrium and critical points and gas–liquid surface tensions have been studied for LJ mixtures of low and high-boiling components with long cutting distances They do not deal with the interfacial tension and Tolman length of the liquid–liquid interface in the partially mixed state [51,52]. The purpose of molecular dynamics simulation is not to reproduce reality but to provide the interfacial properties between the LJ liquid and the liquid treated by molecular dynamics simulation as an ideal material, which is required by the thermodynamic equation to explain the various complex phenomena in the nanopores simulated by the molecular dynamics simulation
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