The adsorption isotherm for SA calculated with MTT (Eq. ( )) with parameters obtained from the MD simulations is compared to data from previous iron oxide powder adsorption experiments in Fig. . The adsorption isotherm without accounting for lateral interactions between adsorbed surfactants (B = 0), a simplification suggested by Jaishankar et al., is shown as a solid line. Using this approach, the MTT results are in good agreement with the experimental results reported by Jaishankar et al. Moreover, the hard-disk area (Table ) is also consistent with previous estimates of the molecular area of SA. Consequently, we suggest that the rate at which coverage increases with OFM concentration is underestimated at intermediate coverage compared to some experiments due to the absence of lateral interactions in this version of the MTT model. To account for these interactions, one should estimate the dispersion forces between adsorbed molecules on the surface and then calculate the B parameter of Eq. ( ), as explained in Refs. 35,36. One possibility would be to calculate the PMF between two adsorbed OFMs using the distance between headgroups as colvar, as suggested by Sresht et al. These calculations are reported for our systems in the Supporting Information. Our results yield an overestimation of the B parameter, which we attribute to issues with convergence of the PMF profiles.