Is the Calcite–Water Interface Understood? Direct Comparisons of Molecular Dynamics Simulations with Specular X-ray Reflectivity Data

摘要: New insights into the understanding of calcite–water interface structure are obtained through direct comparisons multiple classical molecular dynamics (MD) simulations with high-resolution specular X-ray reflectivity (XR) data. This set comparisons, four different state-of-the-art force fields (including two nonpolarizable, one polarizable, and reactive field), reveal new absolute accuracy simulated structures uniqueness XR-derived structural results. These simulations, though qualitatively similar, have visibly distinct interfacial distinguished a quantitative comparison XR signals calculated from these experimental The results demonstrate that structures, taken as whole, not consistent data (i.e., within precision data). disagreement is largely due to calcite structur...