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Beardsley, Ross L.,Jang, Myoseon Copernicus GmbH 2016 Atmospheric Chemistry and Physics Vol.16 No.9
<P>Abstract. The secondary organic aerosol (SOA) produced by the photooxidation of isoprene with and without inorganic seed is simulated using the Unified Partitioning Aerosol Phase Reaction (UNIPAR) model. Recent work has found the SOA formation of isoprene to be sensitive to both aerosol acidity ([H+], mol L−1) and aerosol liquid water content (LWC) with the presence of either leading to significant aerosol phase organic mass generation and large growth in SOA yields (YSOA). Classical partitioning models alone are insufficient to predict isoprene SOA formation due to the high volatility of photooxidation products and sensitivity of their mass yields to variations in inorganic aerosol composition. UNIPAR utilizes the chemical structures provided by a near-explicit chemical mechanism to estimate the thermodynamic properties of the gas phase products, which are lumped based on their calculated vapor pressure (eight groups) and aerosol phase reactivity (six groups). UNIPAR then determines the SOA formation of each lumping group from both partitioning and aerosol phase reactions (oligomerization, acid-catalyzed reactions and organosulfate formation) assuming a single homogeneously mixed organic-inorganic phase as a function of inorganic composition and VOC ∕ NOx (VOC - volatile organic compound). The model is validated using isoprene photooxidation experiments performed in the dual, outdoor University of Florida Atmospheric PHotochemical Outdoor Reactor (UF APHOR) chambers. UNIPAR is able to predict the experimental SOA formation of isoprene without seed, with H2SO4 seed gradually titrated by ammonia, and with the acidic seed generated by SO2 oxidation. Oligomeric mass is predicted to account for more than 65 % of the total organic mass formed in all cases and over 85 % in the presence of strongly acidic seed. The model is run to determine the sensitivity of YSOA to [H+], LWC and VOC ∕ NOx, and it is determined that the SOA formation of isoprene is most strongly related to [H+] but is dynamically related to all three parameters. For VOC ∕ NOx > 10, with increasing NOx both experimental and simulated YSOA increase and are found to be more sensitive to [H+] and LWC. For atmospherically relevant conditions, YSOA is found to be more than 150 % higher in partially titrated acidic seeds (NH4HSO4) than in effloresced inorganics or in isoprene only. </P>
향상된 Halogen Chemistry가 CMAQ모델 내에서 오존과 질산염 생성에 미치는 영향 분석
김기연,한경만,Ross Beardsley,김세웅,송철한 한국대기환경학회 2021 한국대기환경학회 학술대회논문집 Vol.2021 No.10
대류권내에서 산화 반응에 관여하는 할로겐 라디칼 (Cl, Br, I)의 경우, 휘발성 유기화합 물질(VOCs)과 반응하여 오존을 비롯하여 2차오염물질 생성에 기여한다. 2차오염 생성 물질은 PM2.5의 주성분으로 대기질의 정확한 예측을 위해서는 이를 정확하게 모의하는 것이 중요하다. 그러나, 현재 화학 수송 모형(CMAQ)의 경우 할로겐화 반응 및 배출량에 대한 연구가 잘 이루어지지 않고 있다. 또한, 선행연구를 통해 염화니트릴(CLNO2) 및 염소(CL2)의 고농도 관측이 발견됨에 따라 기존 CMAQ의 할로겐화 반응에 대한 업데이트가 필요하다. 이에, 본 연구에서는 1) Clean SYS 자료를 이용한 Chlorine (HCL, CL2) 배출량 업데이트, 2) 할로겐의 균질화 반응 추가 및 수정, 3) 할로겐의 수용액상태에서의 반응, 4) 할로겐의 비균질화 반응 추가인, 4가지 과정을 CMAQ v5.2.1에 통합시켰다. CMAQ의 성능을 분석하기 위하여 한미대기환경 합동조사(KORUS-AQ) 기간 동안 올림픽공원과 태화산의 관측자료를 통해 평가 및 검증하였다.
Analysis of BFM and DDM Sensitivities from CMAQ Simulations in East Asia
Jasper Madalipay,Ross Beardsley,Chul H. Song 한국대기환경학회 2021 한국대기환경학회 학술대회논문집 Vol.2021 No.10
In air quality modeling, sensitivity coefficients determine the response of certain emission changes on pollutant concentrations. With this, sensitivities are used and are significant in model evaluation, uncertainty analysis, and source apportionment of linear systems. In this study, first-order sensitivities from two widely used methods, namely the brute force method (BFM) and the decoupled direct method (DDM), were compared and analyzed. The Community Multiscale Air Quality (CMAQ) model was used to simulate pollutant concentrations in East Asian domain. The KORUSv5 emissions inventory and Model of Emissions of Gases and Aerosols from Nature (MEGAN) simulations were used for the input anthropogenic and natural emissions, respectively. In BFM, the sensitivities were obtained by comparing two different simulations in which the input emissions were subjected to scaling. In DDM, sensitivities were obtained using the CMAQv5.2 DDM model. The primary purpose of this study is to evaluate the accuracy of DDM sensitivities from CMAQ-DDM, which will be used in the future for source apportionment applications.