Phosphonate‐based herbicides are extensively used in agriculture. Glyphosate was long considered immobile in soils due to strong complexation with metal oxides, but detection in agricultural effluents and surface waters points to glyphosate mobilization and transport. In particular, mechanisms of glyphosate adsorption and subsequent mobility from runoff‐prone soils enriched in quartz have not been fully elucidated. Here we used theoretical and experimental approaches to gain new insights on the soil mobility of glyphosate and two other phosphonate herbicides, glufosinate and fosamine. Molecular modeling simulations of optimized adsorbate complexes of the phosphonate herbicides with quartz and montmorillonite revealed Ca‐enhanced interactions for all three herbicides at both mineral interfaces, weak binding of Na‐complexed phosphonate herbicides on quartz, and more favorable interactions for glufosinate and fosamine with Na‐montmorillonite than for glyphosate. We conducted adsorption...
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