巨正则系综中受限纳米液滴的相行为：逆液汽相变
Phase behavior of a confined nano-droplet in the grand-canonical ensemble: the reverse liquid-vapor transition
摘要：
采用蒙特卡罗模拟方法，研究了等化学势下，纳米尺度球形腔中Lennard-Jones流体的平衡密度分布和热力学性质.结果描述了一个单一的空腔与半渗透性的墙壁，以及在恒定的化学势形成的封闭的空腔的集合。计算结果进行了比较，使用经典的密度泛函理论（DFT）。结果发现，DFT计算给出了定量准确的描述的压力和结构的流体。理论和模拟都表明存在“反向”液-汽转变，即平衡态在大体积时为液体，但在小体积时变为蒸汽。
英文摘要：
The equilibrium density distribution and thermodynamic properties of a Lennard-Jones fluid confined to nano-sized spherical cavities at constant chemical potential was determined using Monte Carlo simulations. The results describe both a single cavity with semipermeable walls as well as a collection of closed cavities formed at constant chemical potential. The results are compared to calculations using classical Density Functional Theory (DFT). It is found that the DFT calculations give a quantitatively accurate description of the pressure and structure of the fluid. Both theory and simulation show the presence of a ``reverse'' liquid-vapor transition whereby the equilibrium state is a liquid at large volumes but becomes a vapor at small volumes.
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