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Journal of Atmospheric Chemistry

Current research reports and chronological list of recent articles..




The international scientific Journal of Atmospheric Chemistry is devoted to the study of the chemistry of the atmosphere, with particular emphasis on the region below about 100 km. The strongly interdisciplinary nature of atmospheric chemistry means that it embraces a great variety of sciences.

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Journal of Atmospheric Chemistry - Abstracts



Measurements of atmospheric hydroperoxides at a rural site in central Japan

Abstract

Measurements of hydroperoxides (H2O2 and MHP) at ground level were made from 2012 to 2015 in Imizu City, Toyama Prefecture in central Japan. H2O2 and MHP concentrations ranged from 0.01 to 3.5 ppb and from below the level of detection (< 0.01 ppb) to 1.4 ppb, respectively. The concentrations of H2O2 and MHP were high in the summer and low in the winter. The H2O2 concentration was at its maximum in July and August, whereas the concentration of O3 in the daytime was highest in May and June. The ratio of [H2O2]/[SO2] presented clear seasonal variations. Many cases showed the condition of [H2O2] < [SO2], called oxidant limitation especially in the cold months. Hydroperoxide concentrations in the rainwater were also high in the summer. The concentrations of MHP were much lower than those of H2O2 in the rain water. High concentrations of H2O2 (> 2.5 ppb) were detected in the summer during the inflow of air pollution. The concentrations of H2O2 were significantly high in July and August of 2013. The H2O2 was well correlated with the O3 in July and August whereas there was no correlation between O3 and H2O2 in May and June. There was a negative correlation between NOX and H2O2.


Datum: 01.03.2018


Exchange fluxes of VOSCs between rice paddy fields and the atmosphere in the oasis of arid area in Xinjiang, China

Abstract

Investigations about VOSCs (volatile organic sulfur compounds) have been received increasing attention for their significant contribution to the nonvolcanic background sulfate layer in the stratosphere and the earth’s radiation balance and as a potential tool to understand the carbon budget. In this study, COS and CS2 were always recorded throughout the entire rice cultivation season of 2014. COS fluxes appeared as emission in non-planted soil and as uptake in planted soil, the corresponding results were obtained as 2.66 and −2.35 pmol·m−2·s−1, respectively. For CS2, both planted and non-planted paddy fields acted as sources with an emission rate of 1.02 pmol·m−2·s−1 and 2.40 pmol·m−2·s−1, respectively. COS emission or uptake rates showed a distinct seasonal variation, with the highest fluxes at the jointing-booting stage. COS and CS2 fluxes increased with increasing N fertilizer use because of improved plant and microbial growth and activity. Plots treated with both N and S reduced COS and CS2 fluxes slightly compared with plots with only-N treatment. Light, soil moisture or temperature showed no significant correlation with COS and CS2 fluxes, but revealed the important impacts on the magnitude and direction of gases fluxes. The results also showed that the (available) sulfur contents in soil and roots had a certain effect on VOSCs emission or uptake. Our results highlight the significance of biotic and abiotic production and consumption processes existing in the soil.


Datum: 01.03.2018


Atmospheric chemistry of hydrogen fluoride

Abstract

Although a large volume of monitoring and computer simulation data exist for global coverage of HF, study of HF in the troposphere is still limited to industry whose primary interest is the safety and risk assessment of HF release because it is a toxic gas. There is very limited information on atmospheric chemistry, emission sources, and the behavior of HF in the environment. We provide a comprehensive review on the atmospheric chemistry of HF, modeling the reactions and transport of HF in the atmosphere, the removal processes in the vertical layer immediately adjacent to the surface (up to approximately 500 m) and recommend research needed to improve our understanding of atmospheric chemistry of HF in the troposphere. The atmospheric chemistry, emissions, and surface boundary layer transport of hydrogen fluoride (HF) are summarized. Although HF is known to be chemically reactive and highly soluble, both factors affect transport and removal in the atmosphere, the chemistry can be ignored when the HF concentration is at a sufficiently low level (e.g., 10 ppmv). At a low concentration, the capability for HF to react in the atmosphere is diminished and therefore the species can be mathematically treated as inert during the transport. At a sufficiently high concentration of HF (e.g., kg/s release rate and thousands of ppm), however, HF can go through a series of rigorous chemical reactions including polymerization, depolymerization, and reaction with water to form molecular complex. As such, the HF species cannot be considered as inert because the reactions could intimately influence the plume’s thermodynamic properties affecting the changes in plume temperature and density. The atmospheric residence time of HF was found to be less than four (4) days, and deposition (i.e., atmosphere to surface transport) is the dominant mechanism that controls the removal of HF and its oligomers from the atmosphere. The literature data on HF dry deposition velocity was relatively high compared to many commonly found atmospheric species such as ozone, sulfur dioxide, nitrogen oxides, etc. The global average of wet deposition velocity of HF was found to be zero based on one literature source. Uptake of HF by rain drops is limited by the acidity of the rain drops, and atmospheric particulate matter contributes negligibly to HF uptake. Finally, given that the reactivity of HF at a high release rate and elevated mole concentration cannot be ignored, it is important to incorporate the reaction chemistry in the near-field dispersion close to the proximity of the release source, and to incorporate the deposition mechanism in the far-field dispersion away from the release source. In other words, a hybrid computational scheme may be needed to address transport and atmospheric chemistry of HF in a range of applications. The model uncertainty will be limited by the precision of boundary layer parameterization and ability to accurately model the atmospheric turbulence.


Datum: 01.03.2018


Chemical characteristics of atmospheric bulk deposition in a semi-rural area of the Po Valley (Italy)

Abstract

This study provides an analysis of a five-year time series chemical composition of the bulk deposition (2009–2013), collected within a farm surrounded by industrial and urban settlements in a semi-rural area of the Po Valley, with the aim of characterizing potential emission sources affecting precipitation composition at the site. Most monitoring efforts in this region, recognized as one of the most polluted in the world both due to the intense industrialisation and urbanisation as well as to frequent air stagnation conditions, are presently devoted more to gaseous and particulate pollutants than to precipitation chemistry. The bulk deposition samples were very concentrated in chemical species, both acidic and alkaline, high compared to other polluted sites in the world and to locations in the same district. The mean ions concentrations (in μeq l−1) are: NO3 (243) > SO4 2− (220) > PO4 3− (176) > Cl (153) > NO2 (29) > F (2.6); NH4 + (504) > Ca2+ (489) > K+ (151) > Na+ (127) > Mg2+ (127). pH data shows a trend toward slightly alkaline conditions attributed to the large presence of ammonium and crustal elements, in spite of high concentrations of nitrates and sulphates. The relevant concentrations of Ca2+ and Mg2+ further suggests that these alkaline conditions might be due to the correspondingly significant concentrations of carbonates/bicarbonates in our dataset. While back-trajectories analysis suggests the stronger importance of local resuspension over long-range transport, statistical analyses on ion composition highlight the key role exerted by agricultural activity, especially in the case of NH4 +, K+, Ca2+ and PO4 3− (especially linked to fertilisation practices and soil resuspension due to mechanical operations). Apart from Na+ and Cl ions which correlate well as expected, indicating their likely common origin from marine salt, the identification of the origin of the other ions is very complex due to the contribution of diverse local sources, such as industrial and residential settlements.


Datum: 01.03.2018


Evaluation of an automated EA-IRMS method for total carbon analysis of atmospheric aerosol at HEKAL

Abstract

Comprehensive atmospheric studies have demonstrated that carbonaceous particles are one of the main components of atmospheric aerosols over Europe. The aim of our study was to establish an automated elemental analyser interfaced to a stable isotope mass spectrometer (EA-IRMS) method at the Hertelendi Laboratory of Environmental Studies (HEKAL), as a suitable method of quantification of total carbon mass in individual PM2.5 aerosol samples. Total carbon (TC) mass and simultaneous stable isotopic ratios were determined for both test standard and genuine aerosol samples. Finally, the results were compared to the ones obtained independently by an alternative sealed tube combustion method developed previously at HEKAL. The TC recovery tests of standard material prepared by the sealed tube method confirmed at least a carbon recovery yield of 92% for a broad range of carbon mass (100–2000 μg). The stable isotopic results confirmed that sealed tube method is reproducible and suitable to be used as a reference to verify our new EA-IRMS method. The EA-IRMS TC measurements of genuine aerosols gave on average 3% higher carbon recovery yield, relative to the uncorrected results of the sealed tube method. The comparison of the stable isotopic results by the two methods for aerosols also showed minimal differences. Consequently, the possibility of simultaneous TC and stable isotopic analyses makes the EA-IRMS method a very attractive alternative for continuous measurement of aerosols, with an accuracy and reliability similar to other commercial devices.


Datum: 01.03.2018


Measurements of PM 10 ions and trace gases with the online system MARGA at the research station Melpitz in Germany – A five-year study

Abstract

An hourly quantification of inorganic water-soluble PM10 ions and corresponding trace gases was performed using the Monitor for AeRosols and Gases in ambient Air (MARGA) at the TROPOS research site in Melpitz, Germany. The data availability amounts to over 80% for the five-year measurement period from 2010 to 2014. Comparisons were performed for the evaluation of the MARGA, resulting in coefficients of determinations (slopes) of 0.91 (0.90) for the measurements against the SO2 gas monitor, 0.84 (0.88), 0.79 (1.39), 0.85 (1.20) for the ACSM NO3 , SO4 2− and NH4 + measurements, respectively, and 0.85 (0.65), 0.88 (0.68), 0.91 (0.83), 0.86 (0.82) for the filter measurements of Cl, NO3 , SO4 2− and NH4 +, respectively. A HONO comparison with a batch denuder shows large scatter (R2 = 0.41). The MARGA HNO3 is underestimated compared to a batch and coated denuder with shorter inlets (slopes of 0.16 and 0.08, respectively). Less NH3 was observed in coated denuders for high ambient concentrations. Long-time measurements show clear daily and seasonal variabilities. Potential Source Contribution Function (PSCF) analysis indicates the emission area of particulate ions Cl, NO3 , SO4 2−, NH4 +, K+ and gaseous SO2 to lie in eastern European countries, predominantly in wintertime. Coarse mode sea salt particles are transported from the North Sea to Melpitz. The particles at Melpitz are nearly neutralised with a mean molar ratio of 0.90 for the five-year study. A slight increase of the neutralization ratio over the last three years indicates a stronger decrease of the anthropogenically emitted NO3 and SO4 2− compared to NH4 +.


Datum: 01.03.2018


Re-examine the APEC blue in Beijing 2014

Abstract

APEC blue was coined to describe the impact of short-term curbs on air pollution during the Asian-Pacific Economic Cooperation (APEC) Summit organized in Beijing in November 2014 and has been a hot topic among both general public and scientific sector in China. The consensus that gaseous agents NO2 and SO2 are greatly reduced in response to the control and restriction strategies implemented during the Summit period is shared by earlier literature. However, the re-examination of APEC blue conducted in the present study comes to a more contrasted conclusion. The remarkable drop in NO2 abundances is confirmed in terms of both surface concentration and vertical column, whereas corresponding SO2 changes are found to be marginal and not statistically significant, indicating that the decline of SO2 was more tied to natural or random variability rather than externally forced. To explain the contrasted responses of NO2 and SO2 during the APEC summit, short-term variations of these species are further placed in the context of a longer term perspective, which reveals a striking contrast in the pathways of the secular tendency in NO2 and SO2 emissions and corresponding measured abundances of both pollutants. On the one hand, NO2 emissions exhibit a sharp rise by 30–50% from 2006-2010 to 2011–2014; on the other hand, SO2 emissions have undergone a gradual decrease in the last decade and have currently returned to their pre-2000 level. Therefore, short-term control measures are expected to be more effective in reducing the levels of NO2 than SO2.


Datum: 23.01.2018


Size distribution and chemical composition of summer aerosols over Southern Ocean and the Antarctic region

Abstract

The size distribution of atmospheric aerosols together with their composition, sources and sinks, is a key element in understanding aerosol effects on the Earth’s climate. Aerosol particle size distribution and chemical composition were measured over the Southern Ocean and at Antarctic region during December 2009–March 2010. Aerosol samples were collected using multi-stage low volume Air Sampler, and an aerosol size spectrometer was employed to monitor PM mass concentration continuously. The mean mass concentrations for PM10, PM2.5 and PM1 were 1.5, 1.0 and 0.6 μg/m3, respectively at the Bharati station and were almost 2.5 times higher at the Maitri station. The mass size distribution of the aerosols measured by using a low volume air sampler exhibited a bimodal feature with a peak each in the size range of 0.4 to 0.7 μm and 3 to 5 μm. The difference in concentrations between the two locations for fine particles was comparatively lower than that for simultaneously measured coarse particles. Aerosol samples were analyzed for various water-soluble ionic constituents e.g. Na+, K+, Ca2+, Mg2+, NH4 +, Cl, SO4 2− and NO3 . Sea-salt aerosols contributed to 86% of the measured mass over the Southern Ocean, 80% over Bharati and 76% at Maitri. The Southern Ocean being the most significant source of the particles during summer time, controls the aerosols at Bharati and Maitri sites. The present study will be helpful in simulating atmospheric processes responsible for aerosol characterization over coastal Antarctica and understanding its environmental implications related to radiation budget and climate over this region.


Datum: 01.12.2017


Trans-boundary and in-country transport of air pollutants observed in Kobe, Japan by high frequent filter pack sampling method

Abstract

The seasonal intensive sampling of gases and particulate matter in ambient air was conducted at the site established in urban area of Japan to study the seasonal difference of the temporal variation of gases and particulate matter concentrations in urban atmosphere as well as to illustrate the different transport regimes that impacts air pollutants. The sample was collected by the four-stage filter-pack method with 6-h interval for one week in four seasons (spring, summer, autumn and winter). The trans-boundary transport of air pollutants with high concentration was characteristically observed in the spring sampling. On the other hand, we could successfully detect the in-country transports of air pollutants in the summer sampling. Four-season’s intensive survey considered, we could show the characteristic transport of air pollutants to provide the episodic high concentration for ambient air in the urban area of Japan, and successfully illustrate the seasonal-dependent transport regimes to impact on air pollutants.


Datum: 01.12.2017


Chemical characteristics and deposition fluxes of dust-carbon mixed coarse aerosols at three sites of Delhi, NCR

Abstract

The present paper reports chemistry and fluxes of dust-carbon mixed coarse particles. For the purpose of this study, different carbonaceous fractions i.e. organic carbon ((OC), elemental carbon (EC) and carbonate carbon (CC) of atmospheric dust and their respective local soils were quantified at three sites of National Capital Region (NCR) of Delhi viz. Jawaharlal Nehru University campus (JNU), Connaught Place (CP) and Vishali area of Ghaziabad (GB). It has been observed that the OC and EC levels were approximately five to nine times higher in urban atmospheric dust than their corresponding soils, whereas CC levels were about three times higher than the corresponding soils. Average dustfall fluxes were significantly different at all the sites due to their different land-use patterns. At urban background site (JNU), the dust flux was lowest (172 mg/m2/day) followed by CP, a commercial site, (192 mg/m2/day) and GB, an industrial/residential area, (302 mg/m2/day). Similar to the dustfall pattern, the mean values of OC, EC and CC deposition fluxes were also observed to be lowest at JNU (9.2, 0.8 and 1.0 mg/m2/day, respectively) as compared to CP (12.2, 1.2 and 1.3 mg/m2/day, respectively) and GB sites (11.1, 1.1 and 1.4 mg/m2/day, respectively). Interestingly, unlike fine mode, different correlation pattern of OC and EC in coarse mode dust aerosols at three sites has suggested their independent deposition processes and source contribution. Fluxes of major water soluble inorganic ions (Na+, NH4 +, K+, Ca2+, Mg2+, F, Cl, NO3 and SO4 2−) were also determined. Ca2+, Cl and SO4 2− were found to be the major ionic species of water soluble fraction of the urban dust at all the sites. These interactions are corroborated by the morphology of the mixed aerosols. High levels of measured chemical species and their spatial distribution revealed close correspondence with the local emissions from transport, industries, biomass burning, road dust and construction activities etc.


Datum: 01.12.2017


Assessment of PM 2.5 chemical compositions in Delhi: primary vs secondary emissions and contribution to light extinction coefficient and visibility degradation

Abstract

Haze-fog conditions over northern India are associated with visibility degradation and severe attenuation of solar radiation by airborne particles with various chemical compositions. PM2.5 samples have been collected in Delhi, India from December 2011 to November 2012 and analyzed for carbonaceous and inorganic species. PM10 measurements were made simultaneously such that PM10–2.5 could be estimated by difference. This study analyzes the temporal variation of PM2.5 and carbonaceous particles (CP), focusing on identification of the primary and secondary aerosol emissions, estimations of light extinction coefficient (bext) and the contributions by the major PM2.5 chemical components. The annual mean concentrations of PM2.5, organic carbon (OC), elemental carbon (EC) and PM10–2.5 were found to be 153.6 ± 59.8, 33.5 ± 15.9, 6.9 ± 3.9 and 91.1 ± 99.9 μg m−3, respectively. Total CP, secondary organic aerosols and major anions (e.g., SO4 2− and NO3 ) maximize during the post-monsoon and winter due to fossil fuel combustion and biomass burning. PM10–2.5 is more abundant during the pre-monsoon and post-monsoon. The OC/EC varies from 2.45 to 9.26 (mean of 5.18 ± 1.47), indicating the influence of multiple combustion sources. The bext exhibits highest values (910 ± 280 and 1221 ± 371 Mm−1) in post-monsoon and winter and lowest in monsoon (363 ± 110 and 457 ± 133 Mm−1) as estimated via the original and revised IMPROVE algorithms, respectively. Organic matter (OM =1.6 × OC) accounts for ~39 % and ~48 % of the bext, followed by (NH4)2SO4 (~21 % and ~24 %) and EC (~13 % and ~10 %), according to the original and revised algorithms, respectively. The bext estimates via the two IMPROVE versions are highly correlated (R2 = 0.95, root mean square error = 38 % and mean bias error = 28 %) and are strongly related to visibility impairment (r = −0.72), mostly associated with anthropogenic rather than natural PM contributions. Therefore, reduction of CP and precursor gas emissions represents an urgent opportunity for air quality improvement across Delhi.


Datum: 01.12.2017


Relationships of surface ozone with its precursors, particulate matter and meteorology over Delhi

Abstract

The paper presents the temporal variations of surface ozone (O3) and its precursors (oxides of nitrogen (NOX), carbon monoxide (CO), methane (CH4) and non-methane hydrocarbons (NMHCs)) along with particulate matter (PM10 and PM2.5) and their relationship with meteorology during January 2012 to December 2014 at an urban site of Delhi, India. The mean mixing ratio of surface O3, NOX, CO, CH4 and NMHCs were 29.5 ± 7.3 ppb, 34.7 ± 11.2 ppb, 1.82 ± 0.52 ppm, 3.07 ± 0.37 ppm and 0.53 ± 0.17 ppm, respectively. This study also comprises an analysis of the relation between UV irradiance and surface O3. A relationship between the total oxidant concentrations (OX) and NOX has been used to identify the regional background O3 values and the local levels of primary pollution. An attempt has been made to identify the existence of NOX or NMHC sensitive regime by charting out relationships between O3, NOX and NMHCs. The respective high pollution periods of surface O3 and PM differ on a seasonal timescale. Linear regression analysis has been used to quantify the negative influence of the chemical constituents of PM (elemental carbon, NO3 , SO4 2−) on O3 values. Statistical validation using bivariate correlation analysis, multiple linear regression (MLR) analysis and principal component analysis (PCA) strongly describes the intricate relationships among the aforesaid variables and meteorology. Potential Source Contribution Function (PSCF) and Concentration Weighted Trajectory (CWT) analysis indicated upper Indo-Gangetic Plain (IGP) as a significant source region of O3 precursor gases contributing for O3 values at the study site.


Datum: 01.12.2017


Altitude profile of the OH radical complex with water in Earth’s atmosphere: a quantum mechanical approach

Abstract

The hydroxyl radical (OH) is important in both tropospheric and stratospheric chemical processes that occur in Earth’s atmosphere. The OH radical can also strongly hydrogen-bond to form complexes with other atmospheric constituents, like water molecules. Consequently, there is potential for altered reaction dynamics/kinetics as a result of this complexation. Without direct measurements of the abundances of such complexes in Earth’s atmosphere, we have adopted a theoretical approach to determine such abundances. Electronic structures, enthalpies and free Gibbs energies of formation of OH, H2O and H2O-HO were calculated at CCSD(T) and QCISD(T) levels of theory with either 6–311++G(2d,2p) or aug-cc-pVTZ basis. Statistical thermodynamic concepts were then used to assess the abundance of the complex as function of altitude.


Datum: 01.12.2017


Carbonaceous and inorganic species in PM 10 during wintertime over Giridih, Jharkhand (India)

Abstract

Ambient concentrations of organic carbon (OC), elemental carbon (EC) and water soluble inorganic ionic components (WSIC) of PM10 were studied at Giridih, Jharkhand, a sub-urban site near the Indo Gangatic Plain (IGP) of India during two consecutive winter seasons (November 2011–February 2012 and November 2012–February 2013). The abundance of carbonaceous and water soluble inorganic species of PM10 was recorded at the study site of Giridih. During winter 2011–12, the average concentrations of PM10, OC, EC and WSIC were 180.2 ± 46.4; 37.2 ± 6.2; 15.2 ± 5.4 and 18.0 ± 5.1 μg m−3, respectively. Similar concentrations of PM10, OC, EC and WSIC were also recorded during winter 2012–13. In the present case, a positive linear trend is observed between OC and EC at sampling site of Giridih indicates the coal burning, as well as dispersed coal powder and vehicular emissions may be the source of carbonaceous aerosols. The principal components analysis (PCA) also identifies the contribution of coal burning  + soil dust, vehicular emissions + biomass burning and seconday aerosol to PM10 mass concentration at the study site. Backward trajectoy and potential source contributing function (PSCF) analysis indicated that the aerosols being transported to Giridih from upwind IGP (Punjab, Haryana, Uttar Pradesh and Bihar) and surrounding region.


Datum: 21.11.2017


Characterization of brown carbon constituents of benzene secondary organic aerosol aged with ammonia

Abstract

Nitrogen-containing organic compounds (NOC) formed from secondary organic aerosols (SOA) age via reaction with reduced nitrogen species are a vital class of brown carbon compounds. NOC compounds from ammonia (NH3) gas-aging of benzene SOA were investigated in present study, and the experiments were performed by irradiating benzene/CH3ONO/NO/NH3 air mixtures in a home-made smog chamber. The particulate NOC products of aged benzene SOA in the presence of NH3 were measured by UV-Vis spectrophotometer, attenuated total reflectance-Fourier transform infrared (ATR-FTIR), and aerosol laser time-of-flight mass spectrometer (ALTOFMS) coupled with Fuzzy C-Means (FCM) clustering algorithm, respectively. Experimental results demonstrated that NH3 has significant promotion effect on benzene SOA formation. Organic ammonium salts, such as ammonium glyoxylate, ammonium 6-oxo-2,4-hexadienoiclate, which are formed from NH3 reactions with gaseous organic acids were detected as the major particulate NOC products of NH3-aged benzene SOA. 1H–imidazole, 1H–imidazole-2-carbaldehyde and other imidazole products via the heterogeneous reactions between NH3 and dialdehydes of benzene SOA were successfully detected as important brown carbon constituents. The formation of imidazole products suggests that some ambient particles contained organonitrogen compounds may be come from this mechanism. The results of this study may provide valuable information for discussing NH3 deposition and SOA aging mechanisms.


Datum: 29.10.2017


The role of precursor emissions on ground level ozone concentration during summer season in Poland

Abstract

Three online coupled chemical transport model simulations were analyzed for three summer months of 2015 in Poland. One of them was run with default emission inventory, the other two with NOx and VOC emissions reduced by 30%, respectively. Obtained ozone concentrations were evaluated with data from air quality measurement stations and ozone sensitivity to precursor emissions was estimated by ozone concentration differences between simulations and with the use of indicator ratios. They were calculated based on modeled mixing ratios of ozone, total reactive nitrogen and its components, nitric acid and hydrogen peroxide. The results show that the model overestimates ozone concentrations with the largest errors in the morning and evening, which is primarily related to the way vertical mixing is resolved by the model. Better model performance for ozone is achieved in rural than urban environment, as PBL and mixing mechanisms play more significant role in urban areas. Modeled ozone shows mixed sensitivity to precursor concentrations, similarly to other European regions, but indicator ratios have different values than are found in literature, particularly H2O2/HNO3 is larger than in southern Europe. However, indicator ratios often differ between locations and transition values need to be established individually for a given region.


Datum: 23.10.2017


Erratum to: Uptake of nitrogen dioxide (NO 2 ) on acidic aqueous humic acid (HA) solutions as a missing daytime nitrous acid (HONO) surface source


Datum: 01.09.2017


Macroseepage of methane and light alkanes at the La Brea tar pits in Los Angeles

Abstract

Geologic seepage of methane and light (C2-C5) alkanes was measured at the La Brea Tar Pits in Los Angeles. Samples were collected using flux chambers with stainless steel canisters and analyzed using gas chromatography. Average seepage rates from individual seepage sites were 970 ± 330 mg/h of methane, 14.0 ± 5.5 mg/h of ethane, 9.1 ± 3.7 mg/h of propane, 3.7 ± 1.6 mg/h of i-butane, 0.33 ± 0.16 mg/h of n-butane, 260 ± 120 μg/h of i-pentane, and 5.3 ± 1.9 μg/h of n-pentane, while maximum seepage rates exceeded 17 g/h of methane, 270 mg/h of ethane, 190 mg/h of propane, 95 mg/h of i-butane, 10 mg/h of n-butane, 7 mg/h of i-pentane, and 0.1 mg/h of n-pentane. These absolute fluxes have an additional unknown amount of error associated with them due to sampling methodology, and should be taken as the lower limit of emissions. Samples collected revealed generally dry gas, with high methane emissions relative to the light alkanes. Overall emissions from the tar pits were found to come not only from the active geologic seepage, but also from the outgassing of the standing asphalt at the site. Using the gas ratios, which are negligibly affected by errors introduced by sampling methodology, observed in this study, daily emissions of C2 – C5 alkanes from the La Brea area were estimated to be 4.7 ± 1.6 Mg, which represents 2–3 % of total emissions in the entire Los Angeles region.


Datum: 01.09.2017


Identification and quantification of carbonyl-containing α-pinene ozonolysis products using O - tert -butylhydroxylamine hydrochloride

Abstract

The yields of carbonyl-containing reaction products from the ozonolysis of α-pinene have been investigated using concentrations of ozone found in the indoor environment ([O3] ≤ 100 ppb). An impinger was used to collect gas-phase oxidation products in water, where the derivatization agent O-tert-butylhydroxylamine hydrochloride (TBOX) and gas chromatography-mass spectrometry were used to identify carbonyl-containing species. Seven carbonyl-containing products were observed. The yield of the primary product, pinonaldehyde was measured to be 76 %. Using cyclohexane as a hydroxyl radical (∙OH) scavenger, the yield of pinonaldehyde decreased to 46 %, indicating the influence secondary OH radicals have on α-pinene ozonolysis products. Furthermore, the use of TBOX, a small molecular weight derivatization agent, allowed for the acquisition of the first mass spectral data of oxopinonaldehyde, a tricarbonyl reaction product of α-pinene ozonolysis. The techniques described herein allow for an effective method for the collection and identification of terpene oxidation products in the indoor environment.


Datum: 01.09.2017


Modeling of hygroscopicity parameter kappa of organic aerosols using quantitative structure-property relationships

Abstract

The hygroscopicity of organic aerosol in the atmosphere can be represented by a semi-empirical single parameter, κ. In this work we test possibilities for developing quantitative structure-property relationship (QSPR) models for κ based on chemical similarity. Models were developed in two ways: by manually assessing the suitability of several plausible physico-chemical descriptors; and by systematically evaluating hundreds of constitutional (e.g. number of particular atoms, bond types, molecular weight,...), topological, electrostatic, geometrical and quantum-chemical descriptors with the QSPR modelling software CODESSA (COmprehensive DEscriptors for Structural and Statistical Analysis). A set of 74 compounds with measured κ values was taken from the literature and prediction capabilities of the developed models were evaluated by leave-one-out cross-validation procedure. A 5-parameter linear regression model obtained with CODESSA was found to be the most suitable. Among the five descriptors, the two providing the highest contributions to the total variance were found to be (i) the final heat of formation divided by the number of atoms (69 %) and (ii) the ratio of molecular weight and molecular volume (16 %), although other topological and electrostatic descriptors were also of non-negligible importance for prediction of κ. The squared correlation coefficient and the root mean square error of a leave-one-out cross-validation procedure were 0.80 and 0.037, respectively. The results show that quantitative structure-property relationship approaches are useful for modeling κ.


Datum: 01.09.2017


 


Category: Current Chemistry Research

Last update: 04.01.2018.






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