Model data for numerical evaluation of photosensitive tracers as a strategy for separating surface and subsurface transient storage in streams

This model-data archive pertains to a study aimed at the numerical evaluation of the photosensitive tracers as a potential strategy for separating the effects of surface and hyporheic storage zones (SSZs and HSZs, respectively). Separating effects of SSZ and HSZ are important for accurately representing stream function as HSZs and SSZs expose solutes to significantly different biogeochemical conditions. We perform numerical experiments using a multiscale reactive transport model for stream corridors implemented in ATS code, which allows for representing multiple storage zones with their respective travel time distributions and biogeochemistry. For each of the numerical experiment, we provide in this model-data archive python wrapper to drive ATS (forward_model.py), synthetic observation (synthetic_btc.py, BTC_observed.csv), forward model files including ATS input (multiscale_transport.tpl), PFLOTRAN inputs (reactions_channel.tpl, reactions_hz.tpl, reactions_sz.tpl), MCMC (mcmc_run.py), predictive uncertainty (pred_uncert.py, BTCs_simulated_day.csv, BTCs_simulated_night.csv), MCMC outputs (tracer_test_GR.npy, tracer_test_logps.npy, tracer_test_parameters.npy) and Jupyter notebook for post-processing and visualization (post-processing.ipynb). For the denitrification application, ATS input file (denitrification_multisubgrid.tpl), PFLOTRAN input files (denitrification_channel.in, denitrification_hz.in), predictive uncertainty (pred_uncert_denitrification.py, BTCs_simulated_DO.csv, BTCs_simulated_DOC.csv, BTCs_simulated_Nitrate.csv).

这个模型-数据存档关联一项旨在通过数值方法评估光敏示踪剂作为分离地表存储区（SSZ）与潜流存储区（HSZ，二者分别对应）效应潜在策略的研究。分离SSZ与HSZ的效应对于准确表征河流功能至关重要，因HSZ与SSZ会使溶质暴露于显著不同的生物地球化学条件下。我们采用在ATS代码中实现的河流廊道多尺度反应性传输模型开展数值实验，该模型可表征多个存储区及其各自的停留时间分布与生物地球化学特征。针对每个数值实验，本模型-数据存档提供以下内容：驱动ATS的Python包装器（forward_model.py）、合成观测数据（synthetic_btc.py、BTC_observed.csv）、正演模型文件（含ATS输入文件multiscale_transport.tpl、PFLOTRAN输入文件reactions_channel.tpl、reactions_hz.tpl、reactions_sz.tpl）、马尔可夫链蒙特卡罗（MCMC）相关文件（mcmc_run.py）、预测不确定性相关文件（pred_uncert.py、BTCs_simulated_day.csv、BTCs_simulated_night.csv）、MCMC输出文件（tracer_test_GR.npy、tracer_test_logps.npy、tracer_test_parameters.npy），以及用于后处理与可视化的Jupyter笔记本（post-processing.ipynb）。对于反硝化应用，还提供ATS输入文件（denitrification_multisubgrid.tpl）、PFLOTRAN输入文件（denitrification_channel.in、denitrification_hz.in）及预测不确定性相关文件（pred_uncert_denitrification.py、BTCs_simulated_DO.csv、BTCs_simulated_DOC.csv、BTCs_simulated_Nitrate.csv）。