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首页> 外文期刊>The Journal of Chemical Physics >On fluid-solid direct coexistence simulations: The pseudo-hard sphere model
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On fluid-solid direct coexistence simulations: The pseudo-hard sphere model

机译:关于流固直接共存模拟:伪硬球模型

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摘要

We investigate methodological issues concerning the direct coexistence method, an increasingly popular approach to evaluate the solid-fluid coexistence by means of computer simulations. The first issue is the impact of the simulation ensemble on the results. We compare the NpT ensemble (easy to use but approximate) with the Np_zT ensemble (rigorous but more difficult to handle). Our work shows that both ensembles yield similar results for large systems (>5000 particles). Another issue, which is usually disregarded, is the stochastic character of a direct coexistence simulation. Here, we assess the impact of stochasticity in the determination of the coexistence point. We demonstrate that the error generated by stochasticity is much larger than that caused by the use of the NpT ensemble, and can be minimized by simply increasing the system size. To perform this study we use the pseudo hard-sphere model recently proposed by Jover [J. Chem. Phys. 137, 144505 (2012)], and obtain a coexistence pressure of p* = 11.65(1), quite similar to that of hard spheres (only about 0.6% higher). Therefore, we conclude that this model can be reliably used to investigate the physics of hard spheres in phenomena like crystal nucleation.
机译:我们研究与直接共存方法有关的方法论问题,直接共存方法是一种越来越流行的方法,可以通过计算机模拟来评估固液共存。第一个问题是模拟合奏对结果的影响。我们将NpT集合(易于使用但近似)与Np_zT集合(严格但更难处理)进行了比较。我们的工作表明,对于大型系统(> 5000个粒子),这两个合奏都能产生相似的结果。通常被忽略的另一个问题是直接共存模拟的随机性。在这里,我们在确定共存点时评估了随机性的影响。我们证明了随机性所产生的误差比使用NpT系综所引起的误差要大得多,并且可以通过简单地增加系统大小来使其最小化。为了进行这项研究,我们使用了Jover最近提出的伪硬球模型[J.化学物理137,144505(2012)],并获得p * = 11.65(1)的共存压力,与硬球非常相似(仅高出约0.6%)。因此,我们得出的结论是,该模型可以可靠地用于研究诸如晶体成核现象中的硬球体的物理学。

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