Dataset for AQUE TNA of ATMO-ACCESS: Large eddy simulations of chemical species with PALM model in urban environment, Warsaw, Poland

OverviewThis dataset contains numerical simulation outputs from the AQUE (Air Quality in Urban Environment: A Focused Study on Pollution Behavior in Warsaw's Canopy Layer) project, conducted as part of transnational access (TNA) program of ATMO-ACCESS pilot funded by European Commission. The model simulations were performed for two intensive observational campaigns conducted in July and October 2024 of the AQUE TNA. For modelling we were using the LES-PALM and Code_Saturne models. The central reference point for the simulations is the Warsaw Observatory Station at the Institute of Geophysics, Faculty of Physics, University of Warsaw (52°12'39.6" N, 20°58'57.4" E, 132 m a.s.l.).This data slot contains LES-PALM simulations only. The Code_Saturn simulations are published in separate data slot.PALM simulations dataThe PArallelized LES Model (PALM) was used for high-resolution numerical large eddy simulations (LES) to analyze turbulence within the planetary boundary layer (PBL). Originally developed by Raasch and Schröter (2003) and later expanded by Maronga et al. (2015, 2020), PALM is optimized for massively parallel computing. Version 6.0, developed by the Institute of Meteorology and Climatology at Leibniz University Hannover, was employed in this study. The model includes the PALM core and PALM-4U (for urban applications), integrated as part of the MOSAIK project for climate-sensitive urban planning. PALM resolves large-scale turbulence explicitly while parameterizing small-scale eddies using a 1.5-order closure scheme (Deardorff). It employs a Cartesian grid, the Boussinesq approximation, and a third-order Runge-Kutta time-stepping scheme. Advection is handled with a fifth-order Wicker and Skamarock scheme, and surface-atmosphere interactions follow the Monin–Obukhov similarity theory (MOST). Prognostic variables include 3D wind components (u, v, w), potential temperature (θ), water vapor mixing ratio (qv), a passive scalar (s), and subgrid-scale turbulent kinetic energy (SGS-TKE) (Scherer et al., 2019).The Version 6.0 LES-PALM model was setup and run at the Interdisciplinary Centre for Mathematical and Computational Modelling University of Warsaw (ICM UW).The published here dataset consists of outputs from high-resolution numerical simulations conducted using the PALM model. The simulation covers a 6.0 km × 6.0 km horizontal domain and extends up to 4.0 km in the vertical. The model setup was aligned with the geographic coordinates of the rooftop platform of the Warsaw Observatory Station at the Institute of Geophysics, Faculty of Physics, University of Warsaw (52°12'39.6" N, 20°58'57.4" E, 132 m a.s.l.). The dataset provides high-resolution meteorological variables, including wind fields, temperature, turbulence characteristics, and concentrations of NO₂, NO, O₃, and PM₁₀, enabling a comprehensive analysis of air quality dynamics within Warsaw’s urban canopy layer.The static input file (Warsaw_6km_static.nc) contains the static information about the topography, as well as all the data needed to initialize the land and urban surfaces in the model. This includes building heights, street types, vegetation types, land use and land cover, and more within the simulated domain and following the degree spacing. The surface initialization process follows a multi-step approach, depending on the level of detail available for each variable specified in the static file.The PALM data slot includes the following files:palm_OUTPUT_pr_YYYYMMDD.ncpalm_OUTPUT_ts_YYYYMMDD.ncpalm_OUTPUT_xy_YYYYMMDD.ncpalm_OUTPUT_masked_YYYYMMDD.ncWarsaw_6km_static.ncRadiosounding at Legionowo, Poland (WMO 12374)Radiosonde data from the Legionowo station (WMO 12374, 52°24'00.0" N, 20°57'36.0" E, 96 m a.s.l.) were used as input files for the PALM model simulations.Soundings were conducted at 00:00 and 12:00 UTC, providing atmospheric profiles of atmospheric pressure (PRES, hPa), geometric height (HGHT, m), air temperature (TEMP, °C), dew point temperature (DWPT, °C), relative humidity (RELH, %), mixing ratio (MIXR, g/kg), wind direction (DRCT, degrees), wind speed (SKNT, knots), potential temperature (THTA, K), potential equivalent temperature (THTE, K), and potential virtual temperature (THTV, K).These profiles offer a detailed information on the thermodynamic structure and meteorological conditions throughout the atmospheric column on the campaign days.NOTE: These data are also accessible (and can be visualized) via the Atmospheric Soundings Portal at the University of Wyoming (https://weather.uwyo.edu/upperair/sounding.html, last access February 11, 2025).The Radiosounding data includes the following files:Soundings_YYYY-MM-DD-hh.txtIn-Situ measurements from CIEP in Warsaw, PolandAir quality data from monitoring stations operated by the Chief Inspectorate for Environmental Protection (CIEP) in Warsaw, Poland, were used to establish the initial chemical conditions for the PALM simulations. For this purpose, historical monthly average data from the years 2021, 2022 and 2023, corresponding to the months of the AQUE TNA campaigns, were used.The CIEP dataset includes surface-level concentrations of key air pollutants such as nitrogen dioxide (NO₂), ozone (O₃), particulate matter (PM₁₀), and other air pollutants, measured at CIEP air quality monitoring stations.Measurements collected from multiple urban background locations, excluding the communication/traffic station, provided information in hourly resolution for different areas of the city.The data are also accessible through the Measurement Data Archives of the Chief Inspectorate of Environmental Protection (CIEP) (https://powietrze.gios.gov.pl/pjp/archives, last access February 11, 2025).The CIEP data includes the following files:YYYY_NO.xlsxYYYY_NO2.xlsxYYYY_O3.xlsxYYYY_PM10.xlsxFile InformationThe LES-PALM output data and static file are stored in netCDF format (.nc), with variables provided for each day at 30-minute intervals. Data in this format can be accessed with open software: Python, R, Julia, Panoply, GrADS, Ferret, NCO, and CDO.The radiosounding data is stored as ASCII files (.txt). The CIEP data is stored in Excel format (.xlx). Reading data in those formats they require access to Microsoft Excel software, which is a proprietary software. Data can be also accessed with open software such us Python.AcknowledgmentsThe LES-PALM model simulations, quality assurance and check was done within the National Science Centre, Poland, Weave-UNISONO programe (AEROPAN, G.A. no. 2021/03/Y/ST10/00206).The PALM model simulations were carried out with the support of the Interdisciplinary Centre for Mathematical and Computational Modelling University of Warsaw (ICM UW) under computational allocation no. g96-1894 within the Large Eddy SimulationS in Urban environment (LESSU; Project ID: 3673).The Warsaw Observatory Station acknowledges long-term support of EARLINET/ACTRIS and funding of EC Horizon 2020 grants: no. 739530 (ACTRIS-PPP), no. 871115 (ACTRIS-IMP), and no. 101008004 (ATMO-ACCESS), the latter especially for the provision of the AQUE TNA finding.We thank the Department of Atmospheric Science at the University of Wyoming for access to radiosonde data, available at weather.uwyo.edu/upperair/sounding.html (last access: 11 February 2025).We also acknowledge the Chief Inspectorate of Environmental Protection (CIEP/GIOS) for providing air quality data through its Measurement Data Archives (powietrze.gios.gov.pl, last access: 11 February 2025)We express our gratitude to the PALM Group at the Institute of Meteorology and Climatology (IMUK), Leibniz Universität Hannover, Germany, for developing and maintaining the PALM model (palm.muk.uni-hannover.de/trac, last access: 11 February 2025).ATTENTION:We offer a free access to this dataset. The user is however encouraged to share the information on the data use with the Remote Sensing Laboratory by sending an e-mail to [e-mail] the case this dataset is used for a scientific communication (publication, conference contribution, thesis) we would like to kindly ask for considering to acknowledge data provision by adding the following statement in Acknowledgments: "We acknowledge the data originators R. G. Carneiro and I.S. Stachlewska for the quality-assurance, evaluation, and provision of data sets of the Remote Sensing Laboratory at the Faculty of Physics of the University of Warsaw, Poland."

### 数据集概述
本数据集源自AQUE项目（城市环境空气质量：华沙冠层污染行为聚焦研究，Air Quality in Urban Environment: A Focused Study on Pollution Behavior in Warsaw's Canopy Layer）的数值模拟输出结果，该项目作为欧盟委员会资助的ATMO-ACCESS试点项目的跨国访问（Transnational Access, TNA）计划的组成部分开展。本次模型模拟针对AQUE TNA计划于2024年7月和10月开展的两次强化观测期进行，所用模型为LES-PALM与Code_Saturn模型。模拟工作的核心参考点为华沙大学物理系地球物理研究所的华沙观测站，其坐标为北纬52°12′39.6″、东经20°58′57.4″，海拔132米。
本数据子库仅包含LES-PALM模型的模拟结果，Code_Saturn模型的模拟结果将发布在独立的数据子库中。

### PALM模拟数据
并行大涡模拟模型（PArallelized LES Model, PALM）被用于开展高分辨率数值大涡模拟（Large Eddy Simulation, LES），以分析行星边界层（Planetary Boundary Layer, PBL）内的湍流运动。该模型最初由Raasch与Schröter于2003年开发，后经Maronga等人（2015、2020）扩展优化，专为大规模并行计算设计。本研究使用的是由汉诺威莱布尼茨大学气象与气候学研究所开发的6.0版本。
该模型包含PALM核心模块与面向城市应用的PALM-4U模块，二者作为MOSAIK项目的组成部分，用于气候敏感型城市规划。PALM可显式解析大尺度湍流，并通过1.5阶闭合方案（Deardorff方案）对小尺度涡旋进行参数化处理。模型采用笛卡尔网格、布辛涅斯克近似，并使用三阶龙格-库塔时间步进格式。平流过程采用五阶Wicker和Skamarock格式进行计算，地表-大气相互作用则遵循莫宁-奥布霍夫相似理论（Monin–Obukhov similarity theory, MOST）。预报变量包括三维风场分量（u、v、w）、位温（θ）、水汽混合比（qv）、被动标量（s）以及次网格湍流动能（Subgrid-scale Turbulent Kinetic Energy, SGS-TKE）（Scherer等人，2019）。
本研究中使用的6.0版本LES-PALM模型由华沙大学数学与计算建模跨学科中心（Interdisciplinary Centre for Mathematical and Computational Modelling University of Warsaw, ICM UW）完成搭建与运行。
本次发布的数据集包含PALM模型的高分辨率数值模拟结果。模拟区域的水平范围为6.0 km × 6.0 km，垂直方向最大延伸至4.0 km。模型搭建的地理坐标与华沙大学物理系地球物理研究所华沙观测站屋顶平台的坐标完全匹配，该站点坐标为北纬52°12′39.6″、东经20°58′57.4″，海拔132米。
数据集提供高分辨率气象变量，包括风场、温度、湍流特征以及二氧化氮（NO₂）、一氧化氮（NO）、臭氧（O₃）和PM₁₀的浓度数据，可用于全面分析华沙城市冠层内的空气质量动态变化。

静态输入文件（Warsaw_6km_static.nc）包含模拟区域内的地形静态信息，以及模型中初始化陆地与城市下垫面所需的全部数据，包括建筑高度、街道类型、植被类型、土地利用与土地覆盖等数据，空间分辨率符合预设的经格网间距要求。地表初始化过程采用多步骤方法，具体流程取决于静态文件中各变量的可用细节程度。

PALM数据子库包含以下文件：
palm_OUTPUT_pr_YYYYMMDD.nc
palm_OUTPUT_ts_YYYYMMDD.nc
palm_OUTPUT_xy_YYYYMMDD.nc
palm_OUTPUT_masked_YYYYMMDD.nc
Warsaw_6km_static.nc

### 波兰莱格尼查无线电探空数据（WMO 12374）
本研究使用波兰莱格尼查站（世界气象组织（World Meteorological Organization, WMO）12374，北纬52°24′00.0″、东经20°57′36.0″，海拔96米）的无线电探空数据作为PALM模型模拟的输入文件。
探空观测于世界时00:00和12:00进行，提供的大气廓线数据包括：气压（PRES，单位：百帕hPa）、几何高度（HGHT，单位：米m）、气温（TEMP，单位：摄氏度℃）、露点温度（DWPT，单位：摄氏度℃）、相对湿度（RELH，单位：百分比%）、混合比（MIXR，单位：克每千克g/kg）、风向（DRCT，单位：度）、风速（SKNT，单位：节knots）、位温（THTA，单位：开尔文K）、相当位温（THTE，单位：开尔文K）以及虚位温（THTV，单位：开尔文K）。
这些廓线数据可详细反映观测期内整层大气的热力学结构与气象条件。
注：用户也可通过怀俄明大学大气探空门户网站（https://weather.uwyo.edu/upperair/sounding.html，最后访问日期：2025年2月11日）获取并可视化这些数据。

无线电探空数据子库包含以下文件：
Soundings_YYYY-MM-DD-hh.txt

### 波兰华沙CIEP原位观测数据
本研究使用波兰华沙环境总局（Chief Inspectorate for Environmental Protection, CIEP）所辖监测站的空气质量数据，以设置PALM模拟的初始化学条件。本次研究使用了2021、2022及2023年对应AQUE TNA观测期月份的历史月均数据。
CIEP数据集包含CIEP空气质量监测站测得的关键空气污染物地表浓度数据，包括二氧化氮（NO₂）、臭氧（O₃）、PM₁₀及其他空气污染物。数据采集自多个城市背景监测点（不含交通/通讯站点），以小时分辨率提供华沙不同区域的观测信息。
用户也可通过波兰环境总局测量数据档案馆（https://powietrze.gios.gov.pl/pjp/archives，最后访问日期：2025年2月11日）获取该数据集。

CIEP数据子库包含以下文件：
YYYY_NO.xlsx
YYYY_NO2.xlsx
YYYY_O3.xlsx
YYYY_PM10.xlsx

### 文件说明
LES-PALM模拟输出数据与静态文件均采用netCDF格式（.nc）存储，变量数据按每日30分钟的时间间隔输出。该格式的数据可通过以下开源软件读取：Python、R、Julia、Panoply、GrADS、Ferret、NCO与CDO。
无线电探空数据采用ASCII格式（.txt）存储，CIEP数据采用Excel格式（.xlx）存储。读取该格式的数据需要使用微软Excel专有软件，也可通过Python等开源软件读取。

### 致谢
本研究中的LES-PALM模型模拟及质量保障与核查工作得到了波兰国家科学中心Weave-UNISONO计划（AEROPAN，项目编号：G.A. no. 2021/03/Y/ST10/00206）的资助。
PALM模型模拟工作由华沙大学数学与计算建模跨学科中心（ICM UW）提供计算资源支持，计算项目编号为g96-1894，隶属于城市环境大涡模拟（LESSU；项目ID：3673）计划。
华沙观测站感谢EARLINET/ACTRIS的长期支持，以及欧盟委员会地平线2020计划（Horizon 2020）的资助：编号739530（ACTRIS-PPP）、871115（ACTRIS-IMP）与101008004（ATMO-ACCESS），其中ATMO-ACCESS资助为AQUE TNA计划提供了资金支持。
我们感谢怀俄明大学大气科学系提供无线电探空数据的访问权限，相关数据可通过weather.uwyo.edu/upperair/sounding.html获取（最后访问日期：2025年2月11日）。
我们同时感谢波兰环境总局（CIEP/GIOS）通过其测量数据档案馆提供空气质量数据（powietrze.gios.gov.pl，最后访问日期：2025年2月11日）。
我们感谢德国汉诺威莱布尼茨大学气象与气候学研究所PALM团队开发并维护PALM模型（palm.muk.uni-hannover.de/trac，最后访问日期：2025年2月11日）。

### 注意事项
本数据集免费开放获取。我们鼓励用户将数据使用情况通过邮件发送至[e-mail]，以便与遥感实验室共享相关信息。
若本数据集用于学术传播（包括期刊论文、会议报告、学位论文等），我们恳请您在致谢部分加入以下声明，以认可数据提供方的工作："We acknowledge the data originators R. G. Carneiro and I.S. Stachlewska for the quality-assurance, evaluation, and provision of data sets of the Remote Sensing Laboratory at the Faculty of Physics of the University of Warsaw, Poland."