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Mixed Hydrocarbon and Cyanide Ice Compositions for Titan’s Atmospheric Aerosols: A Ternary-Phase Co-crystal Predicted by Density Functional Theory
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2020-06-04 , DOI: 10.1021/acsearthspacechem.0c00130 Courtney Ennis 1 , Morgan L. Cable 2 , Robert Hodyss 2 , Helen E. Maynard-Casely 3
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2020-06-04 , DOI: 10.1021/acsearthspacechem.0c00130 Courtney Ennis 1 , Morgan L. Cable 2 , Robert Hodyss 2 , Helen E. Maynard-Casely 3
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A benzene/acetylene/hydrogen cyanide co-crystal has been predicted using a periodic density functional theory approach based on the empirical structure of the 1:1 benzene and acetylene co-crystal. This example of a stable ternary-phase system—a three-component co-crystal comprising small neutral molecules—finds relevance as a possible Titan aerosol composition formed by the condensation of abundant volatile photoproducts in the lower stratosphere. Calculated thermochemical data confirm the 2C6H6:C2H2:HCN co-crystal as a viable laboratory target, with free and cohesive energies competitive with those of binary-phase ices. Harmonic vibrational frequencies computed for the periodic system indicate that the co-crystal can be identified using low-frequency far-infrared or Raman spectroscopy, where distinctive intermolecular lattice signatures are predicted to lie. The geometry of the individual components within the unit cell appears optimal to promote ring-expansion chemistry upon ultraviolet or fast particle irradiation of the molecular co-crystal surface. Such co-crystal systems are unexplored in laboratory simulations of astrophysical ices and may have important implications for the solid-state formation of complex organic molecules in Titan’s atmosphere.
中文翻译：
泰坦大气气溶胶的碳氢化合物和氰化物混合冰组成：密度泛函理论预测的三元共晶
基于1∶1的苯和乙炔共晶体的经验结构，已经使用周期性密度泛函理论方法预测了苯/乙炔/氰化氢共晶体。这个稳定的三相系统的例子-包含小的中性分子的三组分共晶-发现了相关性，这是由低平流层中大量挥发性光产品的缩合形成的可能的泰坦气溶胶成分。计算得到的热化学数据证实了2C 6 H 6：C 2 H 2：HCN共晶体是可行的实验室目标，其自由和内聚能与二元相冰有竞争性。为周期系统计算的谐波振动频率表明，可以使用低频远红外或拉曼光谱法鉴定共晶，其中预测存在独特的分子间晶格特征。在分子共晶表面的紫外线或快速粒子辐照下，晶胞内单个成分的几何形状似乎最适合于促进环膨胀化学。这种共晶系统在天体冰的实验室模拟中尚未得到探索，并且可能对泰坦大气中复杂有机分子的固态形成具有重要意义。
更新日期：2020-07-16
中文翻译：
泰坦大气气溶胶的碳氢化合物和氰化物混合冰组成：密度泛函理论预测的三元共晶
基于1∶1的苯和乙炔共晶体的经验结构，已经使用周期性密度泛函理论方法预测了苯/乙炔/氰化氢共晶体。这个稳定的三相系统的例子-包含小的中性分子的三组分共晶-发现了相关性，这是由低平流层中大量挥发性光产品的缩合形成的可能的泰坦气溶胶成分。计算得到的热化学数据证实了2C 6 H 6：C 2 H 2：HCN共晶体是可行的实验室目标，其自由和内聚能与二元相冰有竞争性。为周期系统计算的谐波振动频率表明，可以使用低频远红外或拉曼光谱法鉴定共晶，其中预测存在独特的分子间晶格特征。在分子共晶表面的紫外线或快速粒子辐照下，晶胞内单个成分的几何形状似乎最适合于促进环膨胀化学。这种共晶系统在天体冰的实验室模拟中尚未得到探索，并且可能对泰坦大气中复杂有机分子的固态形成具有重要意义。
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