论文标题
通过在星际晶粒上的CO氢化形成COMS
Formation of COMs through CO hydrogenation on interstellar grains
论文作者
论文摘要
甘油醛,乙二醇和甲基甲酸是在深色分子云中观察到的复杂有机分子。由于没有有效的气相途径来生产这些物种,因此预计存在不需要能量处理的低温表面途径。低温下的CO氢化实验表明确实如此。乙醇可以通过重组两个HCO自由基形成,然后进一步氢化。在这里,我们的目的是通过这种冷和深色的形成途径来限制星际粉尘晶粒表面上的甲基甲酸,甘油醛和乙二醇形成。我们还探测了晶粒套组成对初始气相组成和尘埃温度的依赖性。基于速率常数和分支比率的量子化学计算,建立了完整的CO氢化反应网络。该网络与微观动力学蒙特卡洛模拟结合使用,以考虑所有位置信息,以模拟冰化学。在针对共核化实验进行基准测试模型之后,进行了分子云条件下的模拟。即使在低至8 k的温度下,在我们研究的所有星际条件下都会形成COM。这是因为当HCO自由基彼此接近并且不需要扩散时,HCO + HCO反应可能会发生。形成了相对较低的甲基甲酸盐。最终的COM丰度更多地取决于H-CO比率,而温度更少。只有16 K以上CO积累效率降低,温度才能开始发挥作用。分子氢主要是通过表面上的抽象反应形成的。我们的模拟与在低温下形成的地幔观察到的COM比一致。
Glycoaldehyde, ethylene glycol, and methyl formate are complex organic molecules that have been observed in dark molecular clouds. Because there is no efficient gas-phase route to produce these species, it is expected that a low-temperature surface route existst that does not require energetic processing. CO hydrogenation experiments at low temperatures showed that this is indeed the case. Glyoxal can form through recombination of two HCO radicals and is then further hydrogenated. Here we aim to constrain the methyl formate, glycolaldehyde, and ethylene glycol formation on the surface of interstellar dust grains through this cold and dark formation route. We also probe the dependence of the grain mantle composition on the initial gas-phase composition and the dust temperature. A full CO hydrogenation reaction network was built based on quantum chemical calculations for the rate constants and branching ratios. This network was used in combination with a microscopic kinetic Monte Carlo simulation to simulate ice chemistry, taking into account all positional information. After benchmarking the model against CO-hydrogenation experiments, simulations under molecular cloud conditions were performed. COMs are formed in all interstellar conditions we studied, even at temperatures as low as 8 K. This is because the HCO + HCO reaction can occur when HCO radicals are formed close to each other and do not require to diffuse. Relatively low abundances of methyl formate are formed. The final COM abundances depend more on the H-to-CO ratio and less on temperature. Only above 16 K, where CO build-up is less efficient, does temperature start to play a role. Molecular hydrogen is predominantly formed through abstraction reactions on the surface. Our simulations are in agreement with observed COM ratios for mantles that have been formed at low temperatures.