纳米级仲氢团簇的计算机模拟研究
Computer simulation study of nanoscale size parahydrogen clusters
摘要：
我们目前的计算机模拟结果的仲氢簇的一千个分子，对应于约4纳米的直径，在1 K和10 K之间的温度。结构性质的检查表明，分子所经历的局部环境是非常相似的固体散装仲氢，特别是靠近中心的集群，结晶起源。尽管与氦相比，量子力学交换被强烈抑制，但在最低温度下不能完全忽略，导致相对于体晶相的小但显著的分子迁移率增强。虽然在最低温度下的整体超流体响应只有几个子元素，但有证据表明一个令人惊讶的“超固体”核心以及超流体外壳。就像在熔化温度下的流体仲氢一样，量子力学特征可以在动量分布中检测到。
英文摘要：
We present results of computer simulations of a parahydrogen cluster of a thousand molecules, corresponding to approximately 4 nm in diameter, at temperatures between 1 K and 10 K. Examination of structural properties suggests that the local environment experienced by molecules is very similar to that in solid bulk parahydrogen, especially near the center of the cluster, where crystallization originates. Albeit strongly suppressed compared to helium, quantum-mechanical exchanges are not entirely negligible at the lowest temperature, resulting in a small but significant molecular mobility enhancement with respect to the bulk crystalline phase. Although the overall superfluid response at the lowest temperature is only a few percents, there is evidence of a surprising "supersolid" core, as well as of a superfluid outer shell. Much like in fluid parahydrogen at the melting temperature, quantum-mechanical signatures can be detected in the momentum distribution.
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