Gorfer Alexander, Dellago Christoph, Sega Marcello
Faculty of Physics, University of Vienna, Boltzmanngasse 5, Wien A-1090, Austria.
Department of Chemical Engineering, University College London, London WC1E 7JE, United Kingdom.
J Chem Phys. 2023 Feb 7;158(5):054503. doi: 10.1063/5.0132985.
We investigate the properties of water along the liquid/vapor coexistence line in the supercooled regime down to the no-man's land. Extensive molecular dynamics simulations of the TIP4P/2005 liquid/vapor interface in the range 198-348 K allow us to locate the second surface tension inflection point with a high accuracy at 283 ± 5 K, close to the temperature of maximum density. This temperature also coincides with the appearance of a density anomaly at the interface known as the apophysis. We relate the emergence of the apophysis to the observation of high-density liquid (HDL) water adsorption in the proximity of the liquid/vapor interface.
我们研究了过冷状态下直至“无人区”的水在液/气共存线上的性质。对198 - 348 K范围内的TIP4P/2005液/气界面进行了广泛的分子动力学模拟,使我们能够高精度地确定第二个表面张力拐点位于283 ± 5 K,接近最大密度温度。这个温度也与界面处称为“瘤状突起”的密度异常现象的出现相吻合。我们将瘤状突起的出现与液/气界面附近高密度液态(HDL)水吸附的观测结果联系起来。