In this paper, we describe the PALM model system 6.0. PALM (formerly an abbreviation for Parallelized Large-eddy Simulation Model and now an independent name) is a Fortran-based code and has been applied for studying a variety of atmospheric and oceanic boundary layers for about 20 years. The model is optimized for use on massively parallel computer architectures. This is a follow-up paper to the PALM 4.0 model description in Maronga et al. (2015). During the last years, PALM has been significantly improved and now offers a variety of new components. In particular, much effort was made to enhance the model with components needed for applications in urban environments, like fully interactive land surface and radiation schemes, chemistry, and an indoor model. This paper serves as an overview paper of the PALM 6.0 model system and we describe its current model core. The individual components for urban applications, case studies, validation runs, and issues with suitable input data are presented and discussed in a series of companion papers in this special issue.

Based on our comprehensive observations in Beijing, we show that 80–90% of PM _2.5 was formed via atmospheric reactions during haze days and over 65% of the number concentration of haze particles resulted from new particle formation.

Buildings and vegetation alter the wind and pollutant transport in urban environments. This comparative study investigates the role of orientation and shape of perimeter blocks on the dispersion and ventilation of traffic-related air pollutants, and the street-level concentrations along a planned city boulevard. A large-eddy simulation (LES) model PALM is employed over a highly detailed representation of the urban domain including street trees and forested areas. Air pollutants are represented by massless and passive particles (non-reactive gases), which are released with traffic-related emission rates. High-resolution simulations for four different city-block-structures are conducted over a 8.2 km ${}^2$ domain under two contrasting inflow conditions with neutral and stable atmospheric stratification corresponding the general and wintry meteorological conditions. Variation in building height together with multiple cross streets along the boulevard improves ventilation, resulting in 7–9% lower mean concentrations at pedestrian level. The impact of smaller scale variability in building shape was negligible. Street trees further complicate the flow and dispersion. Notwithstanding the surface roughness, atmospheric stability controls the concentration levels with higher values under stably stratified inflow. Little traffic emissions are transported to courtyards. The results provide urban planners direct information to reduce air pollution by proper structural layout of perimeter blocks.

In this article we describe the implementation of an online-coupled gas-phase chemistry model in the turbulence-resolving PALM model system 6.0 (formerly an abbreviation for Parallelized Large-eddy Simulation Model and now an independent name). The new chemistry model is implemented in the PALM model as part of the PALM-4U (PALM for urban applications) components, which are designed for application of the PALM model in the urban environment (Maronga et al., 2020). The latest version of the Kinetic PreProcessor (KPP, 2.2.3) has been utilized for the numerical integration of gas-phase chemical reactions. A number of tropospheric gas-phase chemistry mechanisms of different complexity have been implemented ranging from the photostationary state (PHSTAT) to mechanisms with a strongly simplified volatile organic compound (VOC) chemistry (e.g. the SMOG mechanism from KPP) and the Carbon Bond Mechanism 4 (CBM4; Gery et al., 1989 ), which includes a more comprehensive, but still simplified VOC chemistry. Further mechanisms can also be easily added by the user. In this work, we provide a detailed description of the chemistry model, its structure and input requirements along with its various features and limitations. A case study is presented to demonstrate the application of the new chemistry model in the urban environment. The computation domain of the case study comprises part of Berlin, Germany. Emissions are considered using street-type-dependent emission factors from traffic sources. Three chemical mechanisms of varying complexity and one no-reaction (passive) case have been applied, and results are compared with observations from two permanent air quality stations in Berlin that fall within the computation domain. Even though the feedback of the model's aerosol concentrations on meteorology is not yet considered in the current version of the model, the results show the importance of online photochemistry and dispersion of air pollutants in the urban boundary layer for high spatial and temporal resolutions. The simulated NO_x and O₃ species show reasonable agreement with observations. The agreement is better during midday and poorest during the evening transition hours and at night. The CBM4 and SMOG mechanisms show better agreement with observations than the steady-state PHSTAT mechanism.

Urban pedestrian-level air quality is a result of an interplay between turbulent dispersion conditions, background concentrations, and heterogeneous local emissions of air pollutants and their transformation processes. Still, the complexity of these interactions cannot be resolved by the commonly used air quality models. By embedding the sectional aerosol module SALSA2.0 into the large-eddy simulation model PALM, a novel, high-resolution, urban aerosol modelling framework has been developed. The first model evaluation study on the vertical variation of aerosol number concentration and size distribution in a simple street canyon without vegetation in Cambridge, UK, shows good agreement with measurements, with simulated values mainly within a factor of 2 of observations. Dispersion conditions and local emissions govern the pedestrian-level aerosol number concentrations. Out of different aerosol processes, dry deposition is shown to decrease the total number concentration by over 20 %, while condensation and dissolutional increase the total mass by over 10 %. Following the model development, the application of PALM can be extended to local- and neighbourhood-scale air pollution and aerosol studies that require a detailed solution of the ambient flow field.

Sensitivity of the PALM model 6.0 with respect to land-surface and building properties is tested in a real urban environment in the vicinity of a typical crossroads in a densely built-up residential area in Prague, Czech Republic. The turbulence-resolving PALM is able to simulate the urban boundary layer flow for realistic setups. Besides an accurate representation of the relevant physical processes, the model performance also depends on the input data describing the urban setup, namely the building and land-surface properties. Two types of scenario are employed. The first one is the synthetic scenarios altering mainly surface and material parameters such as albedo, emissivity or wall conductivity, testing sensitivity of the model simulations to potentially erroneous input data. Second, urbanistic-type scenarios are analysed, in which commonly considered urban heat island mitigation measures such as greening of the streets or changing surface materials are applied in order to assess the limits of the effects of a particular type of scenario. For the synthetic scenarios, surface parameters used in radiation balance equations are found to be the most sensitive overall followed by the volumetric heat capacity and thermal conductivity of walls. Other parameters show a limited average effect; however, some can still be significant during some parts of the day, such as surface roughness in the morning hours. The second type, the urbanistic scenarios, shows urban vegetation to be the most effective measure, especially when considering both physical and biophysical temperature indicators. The influence of both types of scenario was also tested for air quality, specifically PM_2.5 dispersion, which generally shows opposite behaviour to that of thermal indicators; i.e. improved thermal comfort brings deterioration of PM_2.5 concentrations.