Oscillatory Melting Temperature of Stockmayer Fluid in Slit Pores

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• 作者：Chandan K. Das ; Jayant K. Singh
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：September 11, 2014
• 年：2014
• 卷：118
• 期：36
• 页码：20848-20857
• 全文大小：599K
• ISSN：1932-7455

文摘

The melting transition of bulk and confined Stockmayer fluids (渭² = 1) is analyzed using molecular dynamic simulations. The solid鈥搇iquid coexistence temperature is evaluated using a modified three-stage pseudo-supercritical transformation path. The bulk melting temperature calculated using the aforementioned method agrees well with the literature value. Melting temperatures of the Stockmayer fluid confined in Lennard-Jones (LJ) 9鈥? slit pore of pore size, H, varying from 6 to 20 molecular diameters are reported. For H 鈮?12 molecular diameters, the shift in the melting temperature for the Stockmayer fluid is oscillatory in nature with the inverse of the pore size. However, for higher H the shift in melting temperature obeys the Gibbs鈥揟homson equation. The thermodynamic melting temperatures of the Stockmayer fluid under confinement, for variable pore sizes, are found to be usually higher than that of the bulk fluid. The structural and orientational order parameters are also presented, which suggest similarity in the structures of confined LJ and confined Stockmayer fluids.