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Hydration of the methanesulfonate-ammonia/amine complex and its atmospheric implications

机译：甲磺酸氨酸 - 氨/胺复合物的水合及其大气影响

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Methanesulfonate (MSA(-)), found in substantial concentrations in the atmosphere, is expected to enhance aerosol nucleation and the growth of nanoparticles, but the details of methanesulfonate dusters are poorly understood. In this study, MSA(-) was chosen along with ammonia (NH3) or three common amines and water (H2O) to discuss the roles of ternary homogeneous nucleation and ion-induced nucleation in aerosol formation. We studied the structural characteristics and thermodynamics of the dusters using density functional theory at the PW91PW91/6-311++G(3df,3pd) level. The analysis of noncovalent interactions predicts that the amines can form more stable dusters with MSA(-) than NH3, in agreement with the results from structures and thermodynamics; however, the enhancement in stability for amines is not large enough to overcome the difference in the concentrations of NH3 and amines under typical atmospheric conditions. In addition, the favorable free energies of formation for the (MSA(-))(NH3/amines)(H2O)(n) (n = 0-3) dusters at 298.15 K show that MSA(-) could contribute to the aerosol nucleation process with binding NH3/amines and H2O up to n = 3. There are strong temperature and humidity dependences for the formation of complexes; higher humidity and temperature promote the formation of larger hydrates. Finally, for the (MSA(-))(NH3/amines)(H2O)(n) clusters, the evaporation rates were determined to further investigate the atmospheric implications.
机译：在大气中的大量浓度下发现的甲磺酸盐（MSA（ - ））预计将增强气溶胶成核和纳米颗粒的生长，但甲磺酸甲酯粉末的细节较差地理解。在本研究中，选择MSA（ - ）与氨（NH3）或三种常见的胺和水（H2O）选择，以讨论三元均匀成核和离子诱导的气溶胶形成中的核切割的作用。我们在PW91PW91 / 6-311 ++ G（3DF，3PD）水平上使用密度泛函理论研究了粉尘器的结构特征和热力学。非共价相互作用的分析预测，胺可以与MSA（ - ）比NH3更稳定的粉碎，同时，与结构和热力学的结果一致;然而，胺稳定性的增强不足以克服典型的大气条件下NH 3和胺的浓度差异不大。此外，在298.15K的298.15k中，（MSA（ - ））（NH3 /胺）（NH 3 /胺）（N = 0-3）粉尘师的良好的形成能量（NH 3 /胺）（n = 0-3）显示MSA（ - ）可能有助于气溶胶含有结合NH 3 /胺的成核过程，高达n = 3.含有强的温度和湿度依赖性，对组合物的形成;较高的湿度和温度促进较大水合物的形成。最后，对于（MSA（））（NH 3 /胺）（H 2 O）（N）簇，确定蒸发速率进一步研究大气影响。

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  • 来源
    《RSC Advances》 |2018年第6期|共14页
  • 作者

    Miao Shou-Kui; Jiang Shuai; Peng Xiu-Qiu; Liu Yi-Rong; Feng Ya-Juan; Wang Yan-Bing; Zhao Feng; Huang Teng; Huang Wei;

  • 作者单位

    Chinese Acad Sci Anhui Inst Opt &

    Fine Mech Lab Atmospher Physicochem Hefei 230031 Anhui Peoples R China;

    Univ Sci &

    Technol China Sch Informat Sci &

    Technol Hefei 230026 Anhui Peoples R China;

    Chinese Acad Sci Anhui Inst Opt &

    Fine Mech Lab Atmospher Physicochem Hefei 230031 Anhui Peoples R China;

    Univ Sci &

    Technol China Sch Informat Sci &

    Technol Hefei 230026 Anhui Peoples R China;

    Univ Sci &

    Technol China Sch Informat Sci &

    Technol Hefei 230026 Anhui Peoples R China;

    Chinese Acad Sci Anhui Inst Opt &

    Fine Mech Lab Atmospher Physicochem Hefei 230031 Anhui Peoples R China;

    Chinese Acad Sci Anhui Inst Opt &

    Fine Mech Lab Atmospher Physicochem Hefei 230031 Anhui Peoples R China;

    Chinese Acad Sci Anhui Inst Opt &

    Fine Mech Lab Atmospher Physicochem Hefei 230031 Anhui Peoples R China;

    Chinese Acad Sci Anhui Inst Opt &

    Fine Mech Lab Atmospher Physicochem Hefei 230031 Anhui Peoples R China;

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