Toffano Alberto, Russo John, Rescigno Maria, Ranieri Umbertoluca, Bove Livia E, Martelli Fausto
School of Mathematics, University of Bristol, Bristol BS8 1TW, United Kingdom.
Department of Physics, Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Rome, Italy.
J Chem Phys. 2022 Sep 7;157(9):094502. doi: 10.1063/5.0111189.
We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent on the thermodynamic conditions, the hydrogen bond network (HBN) acquires a diverse spectrum of topologies distinctly different from that of liquid water and of ice VII simulated at the same pressure. We observe that the HBN topology of plastic ice carries some degree of similarity with the crystal phase, stronger at thermodynamic conditions proximal to ice VII, and gradually lessening when approaching the liquid state. Our results enrich our understanding of the properties of water at high pressure and high temperature and may help in rationalizing the geology of water-rich planets.
通过经典分子动力学模拟，我们对冰VII的塑性相在行星研究感兴趣的广泛相图范围内进行了建模。尽管塑性冰VII的结构和动力学性质大多与热力学条件无关，但氢键网络（HBN）呈现出与液态水以及在相同压力下模拟的冰VII截然不同的多种拓扑结构。我们观察到，塑性冰的HBN拓扑结构与晶相有一定程度的相似性，在接近冰VII的热力学条件下更强，而在接近液态时逐渐减弱。我们的结果丰富了我们对高压高温下水的性质的理解，并可能有助于解释富含水的行星的地质情况。
