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Group Contribution Approach To Predict the Refractive Index of Pure Organic Components in Ambient Organic Aerosol

机译：基团贡献法预测环境有机气溶胶中纯有机组分的折射率

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摘要

We introduce and assess a group contribution scheme by which the refractive index (Rl) (λ = 589 nm) of nonabsorbing components common to secondary organic aerosols can be predicted from the molecular formula and chemical functionality. The group contribution method is based on representative values of ratios of the molecular polarizability and molar volume of different functional groups derived from data for a training set of 234 compounds. The training set consists of 106 nonaromatic compounds common to atmospheric aerosols, 64 aromatic compounds, and 64 compounds containing halogens; a separate group contribution model is provided for each of these three classes of compound. The resulting predictive model reproduces the RIs of compounds in the training set with mean errors of ±0.58, ±0.36, and ±0.30% for the nonaromatic, aromatic, and halogen-containing compounds, respectively. We then evaluate predictions from the group contribution model for compounds with no previously reported RL comparing values with predictions from previous treatments and with measurements from single aerosol particle experiments. We illustrate how such comparisons can be used to further refine the predictive model. We suggest that the accuracy of this model is already sufficient to better constrain the optical properties of organic aerosol of known composition.
机译：我们引入并评估了一种基团贡献方案，通过该基团贡献方案，可以从分子式和化学功能预测有机有机气溶胶常见的非吸收性组分的折射率（R1）（λ= 589 nm）。基团贡献方法基于不同极化基团与不同官能团的摩尔体积之比的代表值，该代表值来自于一组234种化合物的训练数据。训练集包括106种非芳香族化合物，这些化合物是大气气溶胶常见的，64种芳族化合物和64种含卤素的化合物；为这三类化合物中的每一种都提供了单独的组贡献模型。所得的预测模型再现了训练集中化合物的RI，其中非芳香族，芳香族和卤素类化合物的平均误差分别为±0.58％，±0.36％和±0.30％。然后，我们评估小组贡献模型中没有先前报道的RL的化合物的预测值，并将其与先前处理的预测值和单个气溶胶颗粒实验的测量值进行比较。我们将说明如何将此类比较用于进一步完善预测模型。我们建议该模型的准确性已经足以更好地约束已知成分的有机气溶胶的光学特性。

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  • 来源
    《Environmental Science & Technology》 |2017年第17期|9683-9690|共8页
  • 作者

    Chen Cai; Aleksandra Marsh; Yun-hong Zhang; Jonathan P. Reid;

  • 作者单位

    School of Chemistry, University of Bristol, Bristol BS8 ITS, United Kingdom,The Institute for Chemical Physics, Beijing Institute of Technology, Beijing 100081, People's Republic of China;

    School of Chemistry, University of Bristol, Bristol BS8 ITS, United Kingdom;

    The Institute for Chemical Physics, Beijing Institute of Technology, Beijing 100081, People's Republic of China;

    School of Chemistry, University of Bristol, Bristol BS8 ITS, United Kingdom;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
  • 原文格式 PDF
  • 正文语种 eng
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