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Thin-thick surface phase coexistence and boundary tension of the square-well fluid on a weak attractive surface

机译:薄壁表面相共存和薄弱吸引面上方井流体的边界张力

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摘要

Prewetting transition is studied for the square-well fluid of attractive-well diameter λff ff =1.5 in the presence of a homogeneous surface modeled by the square-well potential of attractive well from 0.8 ff to 1.8 ff. We investigate surface phase coexistence of thin-thick film transition using grand-canonical transition matrix Monte Carlo (GC-TMMC) and histogram reweighting techniques. Molecular dynamics (MD) and GC-TMMC are utilized to predict the properties of the fluid for various surface fluid affinities. Occurrences of prewetting transition with the variation of surface affinity are observed for a domain of reduced temperature from T* =0.62 to 0.75. We have used MD and GC-TMMC+finite size scaling (FSS) simulations to calculate the boundary tension as a function of temperature as well as surface affinity. Boundary tensions via MD and GC-TMMC+FSS methods are in good agreement. The boundary tension increases with the decrease of wall-fluid affinity. Prewetting critical properties are calculated using rectilinear diameter approach and scaling analysis. We found that critical temperature and density increase with the decrease of wall-fluid affinity.
机译:在存在均质表面的情况下,研究了具有吸引力阱直径λffff = 1.5的正方形阱流体的预润湿转变,该表面通过吸引力阱的正方形阱势从0.8 ff到1.8 ff建模。我们研究了使用大经典跃迁矩阵蒙特卡洛(GC-TMMC)和直方图重加权技术的薄膜跃迁的表面相共存。分子动力学(MD)和GC-TMMC用于预测各种表面流体亲和力的流体特性。对于将温度从T * = 0.62降低至0.75的域,观察到预润湿转变的发生与表面亲和力的变化。我们已经使用MD和GC-TMMC +有限尺寸缩放(FSS)模拟来计算边界张力与温度以及表面亲和力的关系。通过MD和GC-TMMC + FSS方法的边界张力非常吻合。边界张力随着壁-流体亲和力的降低而增加。预润湿的关键特性是使用直线直径方法和比例分析来计算的。我们发现临界温度和密度随着壁流体亲和力的降低而增加。

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