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首页> 外文期刊>The Journal of Chemical Physics >Structure and molecular dynamics of crystalline and liquid anthraceneand naphthalene: Possible transient rotator phase of naphthalene
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Structure and molecular dynamics of crystalline and liquid anthraceneand naphthalene: Possible transient rotator phase of naphthalene

机译：晶体和液体蒽与萘的结构和分子动力学：萘可能的瞬时转子相

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摘要

We examine the structural and dynamical properties of the crystal and liquid states of anthraceneand naphthalene, with special attention to melting. This molecular dynamics study is based on anall-atom force field, which we optimized for simulations of solid and liquid anthracene, over wideranges of temperature and pressure. The force field is shown to be transferable to naphthalene. Localordering of the simulated liquids is in fair agreement with structures deduced in the literature fromX-ray scattering, while providing a much more detailed picture. In analogy with the richpolymorphism of substituted benzene and naphthalene complexes, we find for naphthalene (but notanthracene) a two-step melting process with a transient rotator phase in which rotational jumpsprecede the onset of full melting with translational diffusion.
机译：我们研究了蒽和萘的晶体和液态晶体的结构和动力学性质，并特别注意熔融。这项分子动力学研究基于全原子力场，我们优化了其在宽温度和压力范围内对固态和液态蒽的模拟。力场显示可转移至萘。模拟液体的局部排序与文献中从X射线散射得出的结构完全吻合，同时提供了更为详细的图像。与取代苯和萘配合物的丰富多态性相似，我们发现萘（但不是蒽）具有两步熔化过程，具有瞬时转子相，其中旋转跃迁先于完全熔化并发生平移扩散。

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