论文标题
从第一原理中的水中液体液体过渡
Liquid-liquid transition in water from first principles
论文作者
论文摘要
水研究中的一个长期问题是，超冷的液体水可以将液 - 液相变（LLT）进行高密度和低密度液体进行。我们使用了几种互补的分子模拟技术来评估通过扫描交换相关函数训练在密度功能理论计算的水上训练的水中神经网络模型中LLT的可能性。我们最终显示了扫描水描述中的一阶LLT和相关的临界点，这是第一原理中水中LLT的第一个确定的计算证据。
A longstanding question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. We used several complementary molecular simulation techniques to evaluate the possibility of an LLT in an ab initio neural network model of water trained on density functional theory calculations with the SCAN exchange correlation functional. We conclusively show the existence of a first-order LLT and an associated critical point in the SCAN description of water, representing the first definitive computational evidence for an LLT in water from first principles.
