EVALUATION OF THE OPERATIONAL OZONE FORECAST MODEL OF THE ZAMG WITH MEASUREMENTS OF THE AUSTRIAN AIR QUALITY NETWORK

Operational model forecasts of ozone concentrations are compared to the observations of about 150 air quality stations in Austria. Evaluations of the last three summers revealed that exceedances of the information threshold could be predicted quite well by the model. Investigation of a heat period in summer 2006 indicates possible sources of precursors. The Lagrangian particle model LASAT (www.janicke.de) is used additionally to the chemical model CAMx (www.camx.com) to show the dispersion of the plumes of stacks with high emissions of NOx in the vicinity of Vienna. For two months in summer 2007 sensitivity studies with different input parameters were performed. Model runs with different parameterisations for the vertical diffusion coefficient (Kv) are conducted and experiments with different values of the minimum values of Kv in the lower levels show the influence of this parameter on the nocturnal ozone decrease for different sites. Different model runs with variable boundary conditions at the top of the modelling domain as well as variable total ozone column data are performed

Multi-sectoral Impact Assessment of an Extreme African Dust Episode in the Eastern Mediterranean in March 2018

In late March 2018, a large part of the Eastern Mediterranean experienced an extraordinary episode of African dust, one of the most intense in recent years, here referred to as the “Minoan Red” event. The episode mainly affected the Greek island of Crete, where the highest aerosol concentrations over the past 15 yeas were recorded, although impacts were also felt well beyond this core area. Our study fills a gap in dust research by assessing the multi-sectoral impacts of sand and dust storms and their socioeconomic implications. Specifically, we provide a multi-sectoral impact assessment of Crete during the occurrence of this exceptional African dust event. During the day of the occurrence of the maximum dust concentration in Crete, i.e. March 22nd, 2018, we identified impacts on meteorological conditions, agriculture, transport, energy, society (including closing of schools and cancellation of social events), and emergency response systems. As a result, the event led to a 3-fold increase in daily emergency responses compare to previous days associated with urban emergencies and wildfires, a 3.5-fold increase in hospital visits and admissions for Chronic Obstructive Pulmonary Disease (COPD) exacerbations and dyspnoea, a reduction of visibility causing aircraft traffic disruptions (eleven cancellations and seven delays), and a reduction of solar energy production. We estimate the cost of direct and indirect effects of the dust episode, considering the most affected socio-economic sectors (e.g. civil protection, aviation, health and solar energy production), to be between 3.4 and 3.8 million EUR for Crete. Since such desert dust transport episodes are natural, meteorology-driven and thus to a large extent unavoidable, we argue that the efficiency of actions to mitigate dust impacts depends on the accuracy of operational dust forecasting and the implementation of relevant early warning systems for social awareness

Multi-sectoral impact assessment of an extreme African dust episode in the Eastern Mediterranean in March 2018

In late March 2018, a large part of the Eastern Mediterranean experienced an extraordinary episode of African dust, one of the most intense in recent years, here referred to as the “Minoan Red” event. The episode mainly affected the Greek island of Crete, where the highest aerosol concentrations over the past 15 yeas were recorded, although impacts were also felt well beyond this core area. Our study fills a gap in dust research by assessing the multi-sectoral impacts of sand and dust storms and their socioeconomic implications. Specifically, we provide a multi-sectoral impact assessment of Crete during the occurrence of this exceptional African dust event. During the day of the occurrence of the maximum dust concentration in Crete, i.e. March 22nd, 2018, we identified impacts on meteorological conditions, agriculture, transport, energy, society (including closing of schools and cancellation of social events), and emergency response systems. As a result, the event led to a 3-fold increase in daily emergency responses compare to previous days associated with urban emergencies and wildfires, a 3.5-fold increase in hospital visits and admissions for Chronic Obstructive Pulmonary Disease (COPD) exacerbations and dyspnoea, a reduction of visibility causing aircraft traffic disruptions (eleven cancellations and seven delays), and a reduction of solar energy production. We estimate the cost of direct and indirect effects of the dust episode, considering the most affected socio-economic sectors (e.g. civil protection, aviation, health and solar energy production), to be between 3.4 and 3.8 million EUR for Crete. Since such desert dust transport episodes are natural, meteorology-driven and thus to a large extent unavoidable, we argue that the efficiency of actions to mitigate dust impacts depends on the accuracy of operational dust forecasting and the implementation of relevant early warning systems for social awareness.Thanks are due to FCT/MCTES for the financial support to CESAM (UIDP/50017/2020+UIDB/50017/2020) through national funds, and also to the Icelandic Research Fund for the grant no. 207057-051. Authors S. Kazadzis and P. Kosmopoulos would like to acknowledge the European Commission project EuroGEO e-shape (grant agreement No 820852). Also, International Cooperative for Aerosol Prediction (ICAP) and NASA mission researchers are gratefully for providing aerosol data for this study. Aurelio Tobias was supported by MCIN/AEI/10.13039/501100011033 (grant CEX2018-000794-S). S. Kutuzov acknowledges the Megagrant project (agreement No. 075-15-2021-599, 8.06.2021)

Software for the frontiers of quantum chemistry:An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design

Contribution of Saharan Dust to Ion Deposition Loads of High Alpine Snow Packs in Austria (1987–2017)

We investigate the influence of Saharan dust on the chemical composition and deposition loads of a 31-year long snow chemistry data set (1987–2017) of high alpine snow packs situated close to the Sonnblick Observatory, a global GAW (Global Atmospheric Watch) station, in the National Park Hohe Tauern in the Austrian Alps. Based on the snow pack of the winter accumulation period 2015/2016, when two Saharan dust events were visible by a reddish color of the snow, we define a pH > 5.6 together with a Ca2+ concentration > 10 μeq/l as thresholds to identify Saharan dust affected snow layers. This criterion is checked with an intercomparison with trajectories and on-line aerosol data determined at the Sonnblick Observatory. This check was extended to the accumulation periods 2014/2015 and 2016/2017 before the whole time series is investigated regarding the contribution of Saharan dust to ion deposition loads. Especially Mg2+, Ca2+, and H+ depositions are strongly affected by Saharan dust input causing, as average values across the 30 years period, increased Mg2+ (25%) and Ca2+ (35%) contributions of affected snow layers, while the contribution to the snow water equivalent was only 11%. For H+ Saharan dust affected snow layers show a much lower contribution (2%) while the contribution of other ions is well comparable to the deposition amount expected according to the snow water equivalent of affected snow layers. The pH range of Saharan dust affected snow layers covers 5.58–7.17, while the median value of all samples is 5.40. The long term trends of ion deposition are not affected by the deposition of Saharan dust

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design