分子结构与转动动力学：泰坦条件下乙腈:乙炔（1:2）塑性共晶
Molecular Structure and Rotational Dynamics in the Acetonitrile:Acetylene (1:2) Plastic Co-Crystal at Titan Conditions
AI总结：
本研究利用从头算分子动力学模拟，发现泰坦表面乙腈:乙炔（1:2）共晶处于塑性相，乙腈分子绕N-C-C轴亚皮秒动态无序，且该无序至少持续至30 K，对理解泰坦表面化学至关重要。
摘要：
土星卫星泰坦的表面覆盖着被称为低温矿物的小分子有机固体。低温矿物在泰坦的表面地质和地球化学中扮演着类似于地球上矿物的角色。为了发展对泰坦表面地球化学的预测性理解，我们需要在分子尺度上表征低温矿物的结构和动力学。我们使用从头算分子动力学模拟来量化泰坦表面条件下乙腈:乙炔（1:2）共晶的结构和动力学。我们提出乙腈:乙炔处于塑性相，其中乙腈分子在亚皮秒时间尺度上围绕N-C-C轴动态无序，并且这种转动性塑性无序至少持续到30 K的温度。我们预期许多低温矿物在泰坦表面条件或接近泰坦表面条件下可能具有塑性相，理解这种无序性对于预测泰坦表面的化学至关重要。
英文摘要：
The surface of Saturn's moon Titan is coated with small molecule organic solids termed cryominerals. Cryominerals play an analogous role to minerals on Earth in Titan's surface geology and geochemistry. To develop a predictive understanding of Titan's surface geochemistry, we need to characterize the structure and dynamics of cryominerals at the molecular scale. We use ab initio molecular dynamics simulations to quantify the structure and dynamics of the acetonitrile:acetylene (1:2) co-crystal at Titan surface conditions. We suggest that acetonitrile:acetylene is in a plastic phase, in which acetonitrile molecules are dynamically disordered about the N-C-C axis on sub-picosecond timescales, and that this rotational, plastic disorder persists at least to temperatures of 30 K. We anticipate that many cryominerals may have plastic phases at or near Titan surface conditions, and understanding this disorder will be crucial to predicting chemistry on Titan's surface.
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