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首页> 外文期刊>Fluid Phase Equilibria >PARTIAL SPECIFIC QUANTITIES COMPUTED BY NONEQUILIBRIUM MOLECULAR DYNAMICS
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PARTIAL SPECIFIC QUANTITIES COMPUTED BY NONEQUILIBRIUM MOLECULAR DYNAMICS

机译：非平衡分子动力学计算的部分特定量

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Partial specific enthalpies were computed directly from a nonequilibrium molecular dynamics (NEMD) simulation with a nonzero composition gradient and zero temperature- and pressure gradients. The results agree with data from thermodynamic differentiation of equilibrium data to within statistical uncertainties. We report here results on a binary Lennard-Jones/spline isotope mixture with component mass ratio m(1)/m(2) equal to 10 and at overall reduced temperature and density equal to 2 and 0.1, respectively (in Lennard-Jones units). This is a thermodynamically ideal mixture, and the partial specific quantities follow trivially from data for the pure components. The numerical NEMD method will, however, work equally well for non-ideal mixtures, and the isotope mixture was used as a test of the NEMD method. An isothermal and isobaric system with a composition gradient was established with a particle swapping algorithm. Assuming that local thermodynamic equilibrium is obtained, this gives a composition profile through the system that enables us to obtain partial specific (or molar) quantities essentially as the ratio between the gradient of the quantity of interest and the composition gradient. Under the assumption that the Onsager reciprocal relations are valid, the chemical potential gradients of the two components were determined and found to be in good agreement with the ideal mixture result. [References: 14]
机译：从具有非零组成梯度以及零温度和压力梯度的非平衡分子动力学（NEMD）模拟直接计算部分比焓。结果与从平衡数据的热力学微分到统计不确定性内的数据一致。我们在此报告二元Lennard-Jones /样条同位素混合物的结果，其成分质量比m（1）/ m（2）等于10，并且总体降低的温度和密度分别等于2和0.1（以Lennard-Jones单位） ）。这是一种热力学理想的混合物，部分比量可从纯组分的数据中轻易得出。但是，数值NEMD方法对于非理想混合物也同样适用，并且同位素混合物用作NEMD方法的测试。利用粒子交换算法建立了具有组成梯度的等温等压系统。假设获得了局部热力学平衡，这将通过系统给出一个成分分布图，该系统使我们能够获得部分比（或摩尔）量，基本上是所关注量的梯度与组成梯度之间的比率。在Onsager倒数关系有效的假设下，确定了这两种组分的化学势梯度，发现与理想的混合结果非常吻合。 [参考：14]

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