Singh Jayant K, Sarma Gautam, Kwak Sang K
Department of Chemical Engineering, Indian Institute of Technology, Kanpur 208016, India.
J Chem Phys. 2008 Jan 28;128(4):044708. doi: 10.1063/1.2824503.
Prewetting transition is studied for the square-well fluid of attractive-well diameter lambda(ff)sigma(ff)=1.5 in the presence of a homogeneous surface modeled by the square-well potential of attractive well from 0.8sigma(ff) to 1.8sigma(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.
研究了在由吸引阱从0.8σ(ff)到1.8σ(ff)的方阱势模拟的均匀表面存在下,吸引阱直径λ(ff)σ(ff)=1.5的方阱流体的预润湿转变。我们使用巨正则转变矩阵蒙特卡罗(GC-TMMC)和直方图重加权技术研究了薄-厚膜转变的表面相共存。利用分子动力学(MD)和GC-TMMC预测了不同表面流体亲和力下流体的性质。在从T(*)=0.62到0.75的约化温度范围内,观察到随着表面亲和力变化的预润湿转变的发生。我们使用MD和GC-TMMC+有限尺寸标度(FSS)模拟来计算作为温度以及表面亲和力函数的边界张力。通过MD和GC-TMMC+FSS方法得到的边界张力吻合良好。边界张力随着壁-流体亲和力的降低而增加。使用直线直径方法和标度分析计算了预润湿临界性质。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。