Structure and molecular dynamics of crystalline and liquid anthracene and naphthalene: possible transient rotator phase of naphthalene.

摘要: We examine the structural and dynamical properties of crystal liquid states anthracene naphthalene, with special attention to melting. This molecular dynamics study is based on an all-atom force field, which we optimized for simulations solid anthracene, over wide ranges temperature pressure. The field shown be transferable naphthalene. Local ordering simulated liquids in fair agreement structures deduced literature from X-ray scattering, while providing a much more detailed picture. In analogy rich polymorphism substituted benzene naphthalene complexes, find (but not anthracene) two-step melting process transient rotator phase rotational jumps precede onset full translational diffusion.