Experimental results follow a decreasing trend as dry density increases and self-diffusivities are up to one order of magnitude smaller in the direction normal ( D ⊥ ) versus parallel ( D ∥ ) to the preferred orientation of clay particles associated with the system anisotropy that is expected to develop because of uniaxial compaction of experimental samples. 101 , 102 Simulation predictions show a much higher difference between diffusivities normal (rhombi) and parallel to the clay particles (squares), as expected because of the high degree of particle orientation in our simulated systems.
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Nanoscale Prediction of the Thermal, Mechanical, and Transport Properties of Hydrated Clay on 10<sup>6</sup>- and 10<sup>15</sup>-Fold Larger Length and Time Scales.
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