确定小尺度混合物混合自由能的功关系式
Work relation for determining the mixing free energy of small-scale mixtures
摘要：
在化学表征的混合物包括有限数量的分子，我们考虑两种协议，从纯物质的混合物。第一种是单一的炼金术操作，而第二种是一系列的过程与反馈控制的信息热力学和传统的混合与半透膜。两个数值确定的自由能变化的比较提供了一个组合因子，表明分子的不可逆性和另一种Jarzynski等式。比较还揭示了一个功关系，用于确定混合自由能，而不使用半透膜。我们演示了一个数值计算的应用工作关系的混合物的氩和氪。混合自由能清楚地显示了液-汽相变的特征。
英文摘要：
In thermodynamically characterizing a mixture comprising a finite number of molecules, we consider two kinds of protocol for producing a mixture from a pure substance. The first is a single alchemical operation, whereas the second is a series of processes with feedback control in information thermodynamics and conventional mixing with semipermeable membranes. A comparison of the two numerically determined free-energy changes provides a combinatorial factor that indicates the indistinguishability of the molecules and an alternative Jarzynski equality. The comparison also uncovers a work relation for determining the mixing free energy without using semipermeable membranes. We demonstrate a numerical calculation of applying the work relation to a mixture of argon and krypton. The mixing free energy clearly shows the characteristics of liquid--vapor transition.
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