Vegetation acclimation to changing climate, in particular elevated atmospheric concentrations of carbon dioxide (CO2), has been observed to include modifications to the biochemical and ecophysiological functioning of leaves and the structural components of the canopy. These responses have the potential to significantly modify plant carbon uptake and surface energy partitioning, and have been attributed with large-scale changes in surface hydrology over recent decades. While the aggregated effects of vegetation acclimation can be pronounced, they often result from subtle changes in canopy properties that require the resolution of physical, biochemical and ecophysiological processes through the canopy for accurate estimation. In this paper, the first of two, a multilayer canopy-soil-root system model developed to capture the emergent vegetation responses to environmental change is presented. The model incorporates both C3 and C4 photosynthetic pathways, and resolves the vertical radiation, thermal, and environmental regimes within the canopy. The tight coupling between leaf ecophysiological functioning and energy balance determines vegetation responses to climate states and perturbations, which are modulated by soil moisture states through the depth of the root system. The model is validated for three growing seasons each for soybean (C3) and maize (C4) using eddy-covariance fluxes of CO2, latent, and sensible heat collected at the Bondville (Illinois) Ameriflux tower site. The data set provides an opportunity to examine the role of important environmental drivers and model skill in capturing variability in canopy-atmosphere exchange. Vertical variation in radiative states and scalar fluxes over a mean diurnal cycle are examined to understand the role of canopy structure on the patterns of absorbed radiation and scalar flux magnitudes and the consequent differences in sunlit and shaded source/sink locations through the canopies. An analysis is made of the impact of soil moisture stress on carbon uptake and energy flux partitioning at the canopy-scale and resolved through the canopy, providing insight into the roles of canopy structure and metabolic pathway on the response of each crop to moisture deficits. Model calculations indicate increases in water use efficiency (WUE) with increasing moisture stress, with average maize WUE increases of 45% at the highest levels of plant stress examined here, relative to 20% increases for soybean.