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SUMMARY Plant cuticles are a mixture of crystalline and amorphous waxes that restrict the exchange of molecules between the plant and the atmosphere. The multicomponent nature of cuticular waxes complicates the study of the relationship between the physical and transport properties. Here, a model cuticle based on the epicuticular waxes ofPetunia hybridaflower petals was formulated to test the effect of wax composition on diffusion of water and volatile organic compounds (VOCs). The model cuticle was composed of ann‐tetracosane (C₂₄H₅₀), 1‐docosanol (C₂₂H₄₅OH), and 3‐methylbutyl dodecanoate (C₁₇H₃₄O₂), reflecting the relative chain length, functional groups, molecular arrangements, and crystallinity of the natural waxes. Molecular dynamics simulations were performed to obtain diffusion coefficients for compounds moving through waxes of varying composition. Simulated VOC diffusivities of the model system were found to highly correlate within vitromeasurements in isolated petunia cuticles. VOC diffusivity increased up to 30‐fold in completely amorphous waxes, indicating a significant effect of crystallinity on cuticular permeability. The crystallinity of the waxes was highly dependent on the elongation of the lattice length and decrease in gap width between crystalline unit cells. Diffusion of water and higher molecular weight VOCs were significantly affected by alterations in crystalline spacing and lengths, whereas the low molecular weight VOCs were less affected. Comparison of measured diffusion coefficients from atomistic simulations and emissions from petunia flowers indicates that the role of the plant cuticle in the VOC emission network is attributed to the differential control on mass transfer of individual VOCs by controlling the composition, amount, and dynamics of scent emission.