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Nanoscale Dynamics of Phase Flipping in Water near its Hypothesized Liquid-Liquid Critical Point

机译:假设的液化临界点附近水中相变的纳米尺度动力学

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One hypothesized explanation for water's anomalies imagines the existence of a liquid-liquid (LL) phase transition line separating two liquid phases and terminating at a LL critical point. We simulate the classic ST2 model of water for times up to 1000?ns and system size up to N = 729. We find that for state points near the LL transition line, the entire system flips rapidly between liquid states of high and low density. Our finite-size scaling analysis accurately locates both the LL transition line and its associated LL critical point. We test the stability of the two liquids with respect to the crystal and find that of the 350 systems simulated, only 3 of them crystallize and these 3 for the relatively small system size N = 343 while for all other simulations the incipient crystallites vanish on a time scales smaller than ≈ 100?ns.. ? 2012 Macmillan Publishers Limited. All rights reserved
机译:一种关于水异常的假设解释是,存在一个液-液(LL)相变线的存在,该线将两个液相分开并终止于LL临界点。我们模拟了经典的ST2水模型,时间长达1000 ns,系统规模最大为N =729。我们发现,对于LL跃迁线附近的状态点,整个系统会在高密度和低密度液体状态之间快速翻转。我们的有限尺寸缩放分析可以精确定位LL过渡线及其关联的LL临界点。我们测试了两种液体相对于晶体的稳定性,发现在模拟的350个系统中只有3个发生了结晶,而这3个在相对较小的系统尺寸N = 343时发生了结晶,而在所有其他模拟中,初始微晶在a上消失了。时间尺度小于≈100?ns。 2012 Macmillan Publishers Limited。版权所有

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