过热Lennard Jones流体中气泡成核的种子方法
Seeding Approach to Bubble Nucleation in Superheated Lennard Jones Fluids
摘要：
利用计算机模拟研究了过热Lennard Jones液体中蒸汽的均匀成核。特殊的模拟技术需要解决这个问题的研究，因为成核的临界蒸汽泡-一个有平等的机会增长或收缩-在一个适度的过热液体是一个罕见的事件。我们使用的播种方法，它结合了经典的成核理论与计算机模拟的液体中含有一个蒸汽气泡，以提供在很宽的温度范围内的气泡成核率。播种已成功地应用于研究过冷流体中晶体的成核，在这里，我们将其应用于第一次-尽我们所知-液体到蒸汽的转变。我们发现，播种提供的成核率是一致的，与独立的计算不基于经典成核理论的假设。确定临界气泡半径的不同标准给出不同的速率值。每种判据的准确性取决于过热程度。此外，播种模拟表明，表面张力取决于压力为给定的温度。因此，使用经典成核理论与共存表面张力不能提供成核速率的良好估计。
英文摘要：
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.
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