Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94551, USA.
Nat Chem. 2009 Apr;1(1):57-62. doi: 10.1038/nchem.130.
Water is known to exhibit fascinating physical properties at high pressure and temperature. Its remarkable structural and phase complexities suggest the possibility of exotic chemical reactivity under extreme conditions, although this remains largely unstudied. Detonations of high explosives containing oxygen and hydrogen produce water at thousands of kelvin and tens of gigapascals, similar to conditions in the interiors of giant planets. These systems thus provide a unique means of elucidating the chemistry of 'extreme water'. Here, we show that water has an unexpected role in catalysing complex explosive reactions--contrary to the current view that it is simply a stable detonation product. Using first-principles atomistic simulations of the detonation of the high explosive pentaerythritol tetranitrate, we discovered that H(2)O (source), H (reducer) and OH (oxidizer) act as a dynamic team that transports oxygen between reaction centres. Our finding suggests that water may catalyse reactions in other explosives and in planetary interiors.
水在高压高温下表现出迷人的物理特性。其显著的结构和相复杂性表明在极端条件下可能具有奇特的化学反应活性，尽管这在很大程度上仍未得到研究。含氧和氢的高能炸药的爆炸在数千开尔文和数十吉帕斯卡的条件下产生水，类似于巨行星内部的条件。这些系统因此提供了阐明“极端水”化学的独特手段。在这里，我们表明水在催化复杂爆炸反应中具有意想不到的作用——与当前认为它只是一种稳定的爆炸产物的观点相反。使用高能炸药五羟乙基四硝胺爆炸的第一性原理原子模拟，我们发现 H 2 O（来源）、H（还原剂）和 OH（氧化剂）作为一个动态团队，在反应中心之间输送氧气。我们的发现表明，水可能催化其他炸药和行星内部的反应。
