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Large Discrepancy in the Formation of Secondary Organic Aerosols from Structurally Similar Monoterpenes
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2021-03-01 , DOI: 10.1021/acsearthspacechem.0c00332 Ditte Thomsen 1 , Jonas Elm 1 , Bernadette Rosati 1, 2 , Jane Tygesen Skønager 1 , Merete Bilde 1 , Marianne Glasius 1
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2021-03-01 , DOI: 10.1021/acsearthspacechem.0c00332 Ditte Thomsen 1 , Jonas Elm 1 , Bernadette Rosati 1, 2 , Jane Tygesen Skønager 1 , Merete Bilde 1 , Marianne Glasius 1
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The two monoterpenes, Δ3-carene and α-pinene, have very similar chemical structures, which leads to the assumption that the formation of secondary organic aerosol (SOA) is also similar. This study aims to investigate if the formation of SOA from ozonolysis of Δ3-carene and α-pinene is actually analogous. This is addressed by conducting smog chamber studies of Δ3-carene ozonolysis and comparing the results to similar studies of α-pinene. Detailed offline analysis using ultra-high-performance liquid chromatography coupled to mass spectrometry seeks to elucidate differences in the product distribution between Δ3-carene and α-pinene. The experimental findings are supported by quantum chemical calculations of formation free energies of the first-generation oxidation products, cis-3-caric acid and cis-pinic acid. The smog chamber studies and detailed offline analysis show a considerable difference in the SOA formation from Δ3-carene and α-pinene. Δ3-carene produces higher SOA mass and larger particles, whereas α-pinene produces a larger number of smaller particles. This indicates that Δ3-carene oxidation products tend to condense on already existing particles, whereas α-pinene oxidation products to a larger degree contribute to new particle formation. The detailed offline analysis shows a much less diverse product distribution in Δ3-carene SOA compared to α-pinene SOA. In addition, three dimers from Δ3-carene are identified for the first time. The quantum chemical calculations indicate that cis-3-caric acid is expected to be more efficient in condensing on already existing particles compared to cis-pinic acid, which is in good agreement with the experimental results.
中文翻译：
从结构相似的单萜形成次要有机气溶胶的差异很大。
两个单萜，Δ 3 -carene和α蒎烯，具有非常相似的化学结构，从而导致在假设二次有机气溶胶（SOA）的形成也是类似的。本研究旨在调查是否SOA从Δ的臭氧分解形成3 -carene和α蒎烯实际上是类似的。这是通过导通Δ的烟雾室研究寻址3 -carene臭氧分解和比较结果以α蒎烯的类似的研究。使用耦合到质谱超高效液相色谱法详述的离线分析试图在Δ之间的产物分布阐发差异3胡萝卜素和α-pine烯。实验结果得到第一代氧化产物顺式-3-羧酸和顺式-松酸的形成自由能的量子化学计算的支持。烟雾室研究和详细离线分析表明在从Δ的SOA形成相当大的差异3 -carene和α蒎烯。Δ 3 -carene产生更高质量SOA和较大的颗粒，而α蒎烯产生更小的颗粒的更大的数字。这表明，Δ 3α-car烯氧化产物倾向于冷凝在已经存在的颗粒上，而α-pine烯氧化产物在较大程度上有助于新的颗粒形成。详细的离线分析示出了Δ一个更多样化的产品分配3 -carene SOA相比α蒎烯SOA。此外，从Δ3个二聚体3 -carene被识别为第一次。量子化学计算表明，顺式-3- caric酸预计将在比冷凝上已经存在的颗粒更有效地顺-pinic酸，这是在与实验结果吻合良好。
更新日期：2021-03-18
中文翻译：
从结构相似的单萜形成次要有机气溶胶的差异很大。
两个单萜，Δ 3 -carene和α蒎烯，具有非常相似的化学结构，从而导致在假设二次有机气溶胶（SOA）的形成也是类似的。本研究旨在调查是否SOA从Δ的臭氧分解形成3 -carene和α蒎烯实际上是类似的。这是通过导通Δ的烟雾室研究寻址3 -carene臭氧分解和比较结果以α蒎烯的类似的研究。使用耦合到质谱超高效液相色谱法详述的离线分析试图在Δ之间的产物分布阐发差异3胡萝卜素和α-pine烯。实验结果得到第一代氧化产物顺式-3-羧酸和顺式-松酸的形成自由能的量子化学计算的支持。烟雾室研究和详细离线分析表明在从Δ的SOA形成相当大的差异3 -carene和α蒎烯。Δ 3 -carene产生更高质量SOA和较大的颗粒，而α蒎烯产生更小的颗粒的更大的数字。这表明，Δ 3α-car烯氧化产物倾向于冷凝在已经存在的颗粒上，而α-pine烯氧化产物在较大程度上有助于新的颗粒形成。详细的离线分析示出了Δ一个更多样化的产品分配3 -carene SOA相比α蒎烯SOA。此外，从Δ3个二聚体3 -carene被识别为第一次。量子化学计算表明，顺式-3- caric酸预计将在比冷凝上已经存在的颗粒更有效地顺-pinic酸，这是在与实验结果吻合良好。
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