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The isotopic compositions of water fluxes provide valuable insights into the hydrological cycle and are widely used to quantify biosphere–atmosphere exchange processes. However, the combination of water isotope approaches with water flux components remains challenging. The Iso-SPAC (coupled heat, water with isotopic tracer in soil–plant–atmosphere-continuum) model is a useful framework for simulating the dynamics of water flux and its components, and for coupling with isotopic fractionation and mixing processes. Here, we traced the isotopic fractionation processes with separate soil evaporation (Ev) and transpiration (Tr), as well as their mixing in evapotranspiration (E) for simulating diurnal variations of isotope compositions in E flux (δE). Three sub modules, namely isotopic steady state (ISS), non-steady-state (NSS), and NSS Péclet, were tested to determine the true value for the isotope compositions of plant transpiration (δTr) and δE. In situ measurements of isotopic water vapor with the Keeling-plot approach for δE and robust eddy covariance data for E agreed with the model output (R2 = 0.52 and 0.98, RMSD = 2.72‰, and 39 W m−2), illustrating the robustness of the Iso-SPAC model. The results illustrate that NSS is a better approximation for estimating diurnal variations in δTr and δE, specifically during the alternating periods of day and night. Leaf stomata conductance regulated by solar radiation controlled the diurnal variations in transpiration fraction (Tr/E). The study emphasized that transpiration and evaporation, respectively, acted to increase and decrease the δ18O of water vapor that was affected by the diurnal trade-off between them.

Modeling Investigation of Diurnal Variations in Water Flux and Its Components with Stable Isotopic Tracers