论文标题

过热Lennard Jones流体中气泡成核的播种方法

Seeding Approach to Bubble Nucleation in Superheated Lennard Jones Fluids

论文作者

Rosales-Pelaez, Pablo, Garcia-Cid, Marta Irene, Valeriani, Chantal, Vega, Carlos, Sanz, Eduardo

论文摘要

我们研究了使用计算机模拟的过热Lennard Jones液体中的蒸气均匀成核。需要特殊的模拟技术来解决这项研究,因为在中等过热的液体中,临界蒸气气泡的成核具有相等的生长或收缩的机会。我们使用播种方法,该方法将经典成核理论与含有蒸气气泡的液体的计算机模拟相结合,以在较宽的温度范围内提供气泡成核速率。播种已成功地用于研究超冷液中晶体的成核,在这里,我们将其应用于拳头时间(对我们的最佳知识),以备液体到蒸气过渡。我们发现,播种提供了与不基于经典成核理论的假设的独立计算一致的成核速率。确定临界气泡半径的不同标准会产生不同的速率值。每个标准的准确性取决于过热程度。此外,播种模拟表明表面张力取决于给定温度的压力。因此,使用具有共存表面张力的经典成核理论不能很好地估计成核速率。

We investigate vapor homogeneous nucleation in a superheated Lennard Jones liquid with computer simulations. Special simulation techniques are required to address this study since the nucleation of a critical vapor bubble --one that has equal chance to grow or shrink-- in a moderately superheated liquid is a rare event. We use the Seeding method, that combines Classical Nucleation Theory with computer simulations of a liquid containing a vapor bubble to provide bubble nucleation rates in a wide temperature range. Seeding has been successfully applied to investigate the nucleation of crystals in supercooled fluids and here we apply it for the fist time --to the best of our knowledge-- to the liquid-to-vapor transition. We find that Seeding provides nucleation rates that are consistent with independent calculations not based on the assumptions of Classical Nucleation Theory. Different criteria to determine the radius of the critical bubble give different rate values. The accuracy of each criterion depends of the degree of superheating. Moreover, Seeding simulations show that the surface tension depends on pressure for a given temperature. Therefore, using Classical Nucleation Theory with the coexistence surface tension does not provide good estimates of the nucleation rate.

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