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Interfacial tension behavior of binary and ternary mixtures of partially miscible Lennard-Jones fluids: a molecular dynamics simulation

机译:二元和三元混合物的界面张力行为   可混溶的Lennard-Jones流体:分子动力学模拟

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摘要

By means of extensive equilibrium molecular dynamics simulations we haveinvestigated, the behavior of the interfacial tension $\gamma$ of twoimmiscible symmetrical Lennard-Jones fluids. This quantity is studied asfunction of reduced temperature $T^{*}={{k_{_B} T}\over \epsilon}$ in the range$0.6 \leq T^{*} \leq 3.0$. We find that, unlike the monotonic decay obtainedfor the liquid-vapor interfacial tension, for the liquid-liquid interface,$\gamma (T)$ has a maximum at a specific temperature. We also investigate theeffect that surfactant-like particles has on the thermodynamic as well as thestructural properties of the liquid-liquid interface. It is found that $\gamma$decays monotonically as the concentration of the surfactant-like particlesincreases.
机译:通过广泛的平衡分子动力学模拟,我们研究了两种不混溶的对称Lennard-Jones流体的界面张力的行为。研究该量作为温度降低的函数$ T ^ {*} = {{k _ {_ B} T} \\\\\\\\\\\\\\\\\\\\ epsilon} $,在$ 0.6 \ leq T ^ {*} \ leq 3.0 $范围内。我们发现,与获得的液-气界面张力的单调衰减不同,对于液-液界面,γ\(T)$在特定温度下具有最大值。我们还研究了类表面活性剂颗粒对液-液界面热力学以及结构性质的影响。发现随着表面活性剂样颗粒的浓度增加,γ减小。

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