Atmospheric oxidation of C10~14 n-alkanes initiated by Cl atoms: Kinetics and mechanism

Shi, Bo; Wang, Weigang; Zhou, Li; Sun, ZhengMing; Fan, Cici; Chen, Yan; Zhang, Wenyu; Qiao, Yanyang; Qiao, Yanliu; Ge, Maofa

doi:10.1016/j.atmosenv.2019.117166

Cited by 14 publications

(15 citation statements)

References 51 publications

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“…All experiments were carried out in a smog chamber at atmospheric pressure and 298 K. Specific information has been described in detail in our previous work. − Briefly, the 100 L reactor was placed in a temperature controlled chamber, which was equipped with ultraviolet fluorescent lamps (Philips TUV G1336W) . The reactants and reference compounds were injected into the reaction chamber through a U-tube.…”

Section: Methodsmentioning

confidence: 99%

A Combined Experimental and Theoretical Study on the Gas Phase Reaction of OH Radicals with Ethyl Propyl Ether

et al. 2020

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The reaction of ethyl propyl ether (EnPE) with OH radicals was studied using proton-transfer-reaction mass spectrum (PTR-MS), and the rate constant was measured at 298 K and atmospheric pressure using the relative rate method: k exp(OH+EnPE) = (1.13 ± 0.09) × 10–11 cm3 molecules–1 s–1. In addition, a parallel theoretical study was performed using the traditional transition state theory (TST) with a tunnelling effect correction in combination at M05-2X method with two basis sets, 6-311++G(d,p) and aug-cc-pVTZ. According to these calculations, H atom abstraction occurs more favorably from the methylene group adjacent to the −O– bond than from the other groups. The theoretical calculation of the total rate constant of the reaction of EnPE with OH radicals was consistent with the experimental values. The gas-phase products indicated that the major products observed were ethyl formate, ethyl propionate, propionic acid. Combined with the experimental and theoretical results, the possible reaction mechanisms were proposed and discussed. The atmospheric implications of the studied reaction are presented, and the lifetime of EnPE in the presence of OH radicals was evaluated to be approximately 1 day.

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Section: Methodsmentioning

confidence: 99%

A Combined Experimental and Theoretical Study on the Gas Phase Reaction of OH Radicals with Ethyl Propyl Ether

et al. 2020

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“…The concentration of n-dodecane was monitored by a proton transfer reaction quadrupole mass spectrometry (PTR-QMS 500, Ionicon). The NO + ion source of PTR-QMS was used when detecting the n-dodecane (Koss et al, 2016;Shi et al, 2019b;Shi et al, 2019a) .…”

Section: Measurementsmentioning

confidence: 99%

Temperature Effects on Optical Properties and Chemical Composition of Secondary Organic Aerosol Derived from <i>n</i>-Dodecane

Li¹,

Wang²,

Li³

et al. 2020

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Abstract. Environmental temperature plays a vital role in controlling chemical transformations that lead to the formation of secondary organic aerosol (SOA), and ultimately impact composition and optical properties of the aerosol particles. In this study, we investigate optical properties of n-dodecane secondary organic aerosol under two temperature conditions: 5 °C and 25 °C. It is shown that low temperature can enhance the real part of refractive index (RI) of the SOA at the wavelengths of 532 nm and 375 nm. Mass spectrometry analysis reveals that molecular composition of n-dodecane SOA is significantly modified by temperature: a large amount of oligomers are formed under low temperature condition, which lead to higher RI values. These findings will help improve our understanding of the chemical composition and optical properties of SOA under different temperature conditions, and provide another possible explanation of the low visibility during winter.

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“…Organic aerosol, especially secondary organic aerosol (SOA), plays a vital role in air quality, climate change and human health (Kanakidou et al, 2005;Poschl, 2005;Mellouki et al, 2015;Poschl and Shiraiwa, 2015;von Schneidemesser et al, 2015;Shrivastava et al, 2017). SOA accounts for a high proportion of atmospheric particulate matter around the world, especially in heavily polluted areas (Liu et al, 2017;Sun et al, 2014;Huang et al, 2014).…”

Section: Introductionmentioning

confidence: 99%

“…SOA accounts for a high proportion of atmospheric particulate matter around the world, especially in heavily polluted areas (Liu et al, 2017;Sun et al, 2014;Huang et al, 2014). Due to the variety of precursors and oxidation pathways, the composition of SOA is very complicated and variable (Lu, 2018;von Schneidemesser et al, 2015;Poschl and Shiraiwa, 2015;Hallquist et al, 2009;George et al, 2015), and the optical properties of SOA also exhibit different characteristics (Shrivastava et al, 2017;Zhang et al, 2015;Moise et al, 2015;Laskin et al, 2015). The complex refractive index (RI), m = n + ki (n is the real part, and k is the imaginary part; they express the extent of scattering and absorbing, respectively), is the only intrinsic optical property of a particle.…”

Section: Introductionmentioning

confidence: 99%

“…Aerosol physicochemical properties are strongly dependent on the atmospheric conditions, such as the relative humidity (Ervens et al, 2011;Sun et al, 2014), temperature (Wang et al, 2017) and oxidizing conditions, the latter of which includes the oxidant type, e.g., NO 3 , OH and O 3 , and the oxidation concentrations, e.g., photochemical age (Cheng et al, 2016;Shrivastava et al, 2017;George et al, 2015;Kanakidou et al, 2005). Therefore, it is important to study SOA formation and optical properties under varying atmospheric conditions to simulate the processes in the real atmosphere.…”

Section: Introductionmentioning

confidence: 99%

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Temperature effects on optical properties and chemical composition of secondary organic aerosol derived from <i>n</i>-dodecane

Wang

et al. 2020

Atmos. Chem. Phys.

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Abstract. Environmental temperature plays a vital role in controlling chemical transformations that lead to the formation of secondary organic aerosol (SOA) and ultimately impact the composition and optical properties of the aerosol particles. In this study, we investigated optical properties of n-dodecane SOA under two temperature conditions: 5 and 25 ∘C. It was shown that low-temperature conditions could enhance the real part of the refractive index (RI) of the SOA at wavelengths of 532 and 375 nm. Mass spectrometry analysis revealed that the molecular composition of n-dodecane SOA was significantly modified by temperature: a large amount of oligomers were formed under low-temperature conditions, which led to higher RI values. These findings will help improve our understanding of the chemical composition and optical properties of SOA under different temperature conditions and will provide one possible explanation for the low visibility in suburban areas during winter.

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Atmospheric oxidation of C10~14 n-alkanes initiated by Cl atoms: Kinetics and mechanism

Cited by 14 publications

References 51 publications

A Combined Experimental and Theoretical Study on the Gas Phase Reaction of OH Radicals with Ethyl Propyl Ether

A Combined Experimental and Theoretical Study on the Gas Phase Reaction of OH Radicals with Ethyl Propyl Ether

Temperature Effects on Optical Properties and Chemical Composition of Secondary Organic Aerosol Derived from <i>n</i>-Dodecane

Temperature effects on optical properties and chemical composition of secondary organic aerosol derived from <i>n</i>-dodecane

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Atmospheric oxidation of C10~14 n-alkanes initiated by Cl atoms: Kinetics and mechanism

Cited by 14 publications

References 51 publications

A Combined Experimental and Theoretical Study on the Gas Phase Reaction of OH Radicals with Ethyl Propyl Ether

A Combined Experimental and Theoretical Study on the Gas Phase Reaction of OH Radicals with Ethyl Propyl Ether

Temperature Effects on Optical Properties and Chemical Composition of Secondary Organic Aerosol Derived from &lt;i&gt;n&lt;/i&gt;-Dodecane

Temperature effects on optical properties and chemical composition of secondary organic aerosol derived from &lt;i&gt;n&lt;/i&gt;-dodecane

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Temperature Effects on Optical Properties and Chemical Composition of Secondary Organic Aerosol Derived from <i>n</i>-Dodecane

Temperature effects on optical properties and chemical composition of secondary organic aerosol derived from <i>n</i>-dodecane