arXiv 2104.129432021-04-27astro-ph.GA

多孔与非多孔粉尘颗粒冰化学的化学动力学模拟

Chemical Kinetics Simulations of Ice Chemistry on Porous Versus Non-Porous Dust Grains

Drew A. Christianson, Robin T. Garrod

备注：: 26 pages, 8 figures, 5 tables
发表信息：: Frontiers in Astronomy and Space Sciences 8, 21 (2021)
DOI：: 10.3389/fspas.2021.643297

摘要：

星际尘埃颗粒物质的孔隙度很难定义，尽管最近的研究表明这些颗粒可能是高度多孔的。除了影响尘埃的光学性质外，孔隙度还可能影响尘埃颗粒表面的化学反应，通过增加表面积，增强局部结合能，以及在颗粒上形成冰帽时将分子捕获在孔隙内的可能性。通过计算动力学模拟，我们研究星际颗粒表面化学和冰的成分是如何受到底层尘埃颗粒材料的孔隙度的影响。使用一个简单的程序，理想化的三维尘埃颗粒的构造，原子由原子，不同程度的孔隙度。扩散化学，然后在这些表面上模拟使用非晶格微观蒙特卡罗化学动力学模型，MIMICK，假设物理条件适合暗星际云。在多孔的颗粒表面上，主要由水组成的冰帽的积聚导致孔隙被覆盖，留下空的口袋。一旦孔隙被完全覆盖，化学和结构行为与相同尺寸的无孔颗粒相似。颗粒孔隙存在的最突出的化学效应是捕获在颗粒表面上形成的分子氢，在颗粒孔隙内的冰和空隙内。以这种方式捕获H2可能表明，当冰开始形成时，其他挥发性物质，如不包括在这些模型中的惰性气体，可能被捕获在尘埃颗粒多孔结构中。

英文摘要：

The degree of porosity in interstellar dust-grain material is poorly defined, although recent work has suggested that the grains could be highly porous. Aside from influencing the optical properties of the dust, porosity has the potential to affect the chemistry occurring on dust-grain surfaces, via increased surface area, enhanced local binding energies, and the possibility of trapping of molecules within the pores as ice mantles build up on the grains. Through computational kinetics simulations, we investigate how interstellar grain-surface chemistry and ice composition are affected by the porosity of the underlying dust-grain material. Using a simple routine, idealized three-dimensional dust-grains are constructed, atom by atom, with varying degrees of porosity. Diffusive chemistry is then simulated on these surfaces using the off-lattice microscopic Monte Carlo chemical kinetics model, MIMICK, assuming physical conditions appropriate to dark interstellar clouds. On the porous grain surface, the build-up of ice mantles, mostly composed of water, leads to the covering over of the pores, leaving empty pockets. Once the pores are completely covered, the chemical and structural behavior is similar to non-porous grains of the same size. The most prominent chemical effect of the presence of grain porosity is the trapping of molecular hydrogen, formed on the grain surfaces, within the ices and voids inside the grain pores. Trapping of H2 in this way may indicate that other volatiles, such as inert gases not included in these models, could be trapped within dust-grain porous structures when ices begin to form.

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