Monomers of Glycine and Serine Have a Limited Ability to Hydrate in the Atmosphere
Monomers of Glycine and Serine Have a Limited Ability to Hydrate in the Atmosphere
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DOI：
10.1021/acs.jpca.1c05466
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发表时间：
2021-09-16
影响因子：
2.9
通讯作者：
Shields, George C.
中科院分区：
文献类型：
--
作者：
Ball, Benjamin T.;Vanovac, Sara;Shields, George C.
大气气溶胶对气候变化的作用是大多数全球气候模式中最大的不确定性之一。有机气溶胶被认为是潜在的云凝结核（CCN），而氨基酸是可以作为CCN的有机分子。氨基酸构成大气中总有机物质的重要组成部分，在此，我们提出了两个最常见的大气氨基酸，甘氨酸和丝氨酸的水合作用的系统研究。计算了DLPNO/CCSD（T）//M08-HX/MG 3S的热力学性质和Gly（H2O）（n）和Ser（H2O）（n）的大气浓度，其中n = 1-5。我们预测丝氨酸-水簇在n = 1和5时具有较高的浓度，而甘氨酸-水簇在n = 2-4时具有较高的浓度。然而，甘氨酸和丝氨酸都被推断为主要存在于它们的非水合单体形式，在其他物种，如硫酸的情况下。
The role of atmospheric aerosols on climate change is one of the biggest uncertainties in most global climate models. Organic aerosols have been identified as potential cloud condensation nuclei (CCN), and amino acids are organic molecules that could serve as CCN. Amino acids make up a significant portion of the total organic material in the atmosphere, and herein we present a systematic study of hydration for two of the most common atmospheric amino acids, glycine and serine. We compute DLPNO/CCSD(T)//M08-HX/MG3S thermodynamic properties and atmospheric concentrations of Gly(H2O)(n) and Ser(H2O)(n) where n = 1-5. We predict that serine-water clusters have higher concentrations at n = 1 and 5, while glycine-water clusters have higher concentrations at n = 2-4. However, both glycine and serine are inferred to exist primarily in their nonhydrated monomer forms in the absence of other species such as sulfuric acid.