Theoretical Characterization of the High Pressure Nonclathrate CO2 Hydrate,ACS Earth and Space Chemistry

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Theoretical Characterization of the High Pressure Nonclathrate CO2 Hydrate
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2020-10-30 , DOI: 10.1021/acsearthspacechem.0c00198
Fernando Izquierdo-Ruiz ₁ , J. Manuel Recio _{1,

2} , Olga Prieto-Ballesteros _{1,

3}

Affiliation

On the basis of results from exhaustive first-principles simulations, we report a thorough description of the recently identified high pressure phase of the CO₂ hydrate, and provide an estimation of the transition pressure from the sI low pressure phase to the C₀ high pressure (HP) phase around 0.6 GPa. The vibrational properties calculated here for the first time might be useful to detect this HP structure in extraterrestrial environments, such as the Jupiter ice moons. Interestingly, we also find that CO₂ gas molecules are quasi-free to diffuse along the helical channels of the structure, thus allowing the interchange of volatiles across a solid icy barrier. Taking into account its density and comparing it with other substances, we can estimate the naturally occurring zone of this CO₂@H₂O HP phase within a giant ice moon such as Ganymede. Other potential planetary implications that all of the found properties of this hydrate might have are also discussed.

中文翻译：

高压非包合物CO ₂水合物的理论表征

基于详尽的第一性原理模拟的结果，我们报告了对最近确定的CO ₂水合物高压相的详尽描述，并提供了从sI低压相到C ₀高压的转变压力的估算值（HP）相约0.6 GPa。首次计算出的振动特性可能对检测诸如木星冰月等地球外环境中的这种HP结构很有用。有趣的是，我们还发现CO ₂气体分子是准准分子，不会沿着结构的螺旋形通道扩散，因此可以使挥发物交换穿过固体冰冷屏障。考虑到其密度并将其与其他物质进行比较，我们可以估算出巨型冰月（如木卫三）中此CO ₂ @H ₂ O HP相的自然存在区。还讨论了该水合物的所有已发现特性可能具有的其他潜在的行星含义。

更新日期：2020-11-19

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