论文标题

NVT合奏中成核的播种方法:过度拉伸的Lennard Jones流体中气泡的情况

Seeding Approach to nucleation in the NVT ensemble: the case of bubble cavitation in overstretched Lennard Jones fluids

论文作者

Rosales-Pelaez, Pablo, Sanchez-Burgos, Ignacio, Valeriani, Chantal, Vega, Carlos, Sanz, Eduardo

论文摘要

由于它们可以访问相关的长度和时间尺度,因此模拟被广泛用于一阶相变的成核。但是,模拟面临的问题是成核是一个激活过程。因此,需要罕见的事件模拟技术来促进临界核的形成。事实证明,播种方法是从已经形成的原子核开始的,在有效地提供了广泛数量级的成核速率的估计中非常有用。到目前为止,已在NOT的集合中使用了播种,该核成长或还原。因此,必须运行几个轨迹,以找到使种子核至关重要的热力学条件。此外,核寿命很短,因此获得其特性的统计数据很差。为了解决这些缺点,我们将播种方法扩展到NVT集合。我们专注于在令人讨厌的Lennard Jones流体中的气泡成核问题。我们表明,在NVT集合中,可以长时间平衡和稳定临界气泡。 NVT种子推断出的成核速率与来自NPT种子的种子完全一致。前者非常适合沿等温度获得成核速率,而如果需要在恒定压力下温度的速率与温度的依赖性相比,后者是可取的。使用NVT种子时,应注意有限尺寸的效果。需要进一步的工作以将NVT播种扩展到其他类型的相变。

Simulations are widely used to study nucleation in first order phase transitions due to the fact that they have access to the relevant length and time scales. However, simulations face the problem that nucleation is an activated process. Therefore, rare event simulation techniques are needed to promote the formation of the critical nucleus. The Seeding method, where the simulations are started with the nucleus already formed, has proven quite useful in efficiently providing estimates of the nucleation rate for a wide range of orders of magnitude. So far, Seeding has been employed in the NPT ensemble, where the nucleus either grows or redissolves. Thus, several trajectories have to be run in order to find the thermodynamic conditions that make the seeded nucleus critical. Moreover, the nucleus lifetime is short and the statistics for obtaining its properties is consequently poor. To deal with these shortcomings we extend the Seeding method to the NVT ensemble. We focus on the problem of bubble nucleation in a mestastable Lennard Jones fluid. We show that, in the NVT ensemble, it is possible to equilibrate and stabilise critical bubbles for a long time. The nucleation rate inferred from NVT-Seeding is fully consistent with that coming from NPT-Seeding. The former is quite suitable to obtain the nucleation rate along isotherms, whereas the latter is preferable if the dependence of the rate with temperature at constant pressure is required. Care should be taken with finite size effects when using NVT-Seeding. Further work is required to extend NVT seeding to other sorts of phase transitions.

扫码加入交流群

加入微信交流群

微信交流群二维码

扫码加入学术交流群,获取更多资源