The evolution of basal spacing and interfacial structure of kaolinite-N-methylformamide (NMF) complexes during the intercalation process were difficult to obtain using experimental methods. In present study, a series of kaolinite-NMF complex models with various numbers of NMF molecules in the interlayer space were constructed to mimic the progressive stage of the intercalation process of kaolinite intercalated by NMF. The MD simulations were performed on these models to explore the evolution of basal spacing and interfacial structure of kaolinite-NMF complexes during the intercalation process. It was found that the basal spacing of complex was stabilized at 11 Å during the intercalation process, where the molecular plane of NMF oriented at small angles with respect to the interlayer surface with the C=O groups and N-H bonds pointing toward the octahedral and tetrahedral surfaces, respectively, due to the hydrogen bonding interactions. The basal spacing can be enlarged to larger values with the prerequisite of overcoming the energy barrier. With the increase of basal spacing during the intercalation process, the NMF were rearranged as a pillar with the molecular planes orienting at higher angles with respect to the interlayer surface, and then developed to disordered bilayer structure. For the interfacial interaction of kaolinite-NMF complex, both the octahedral surface and tetrahedral surface showed binding affinity to the NMF, which is the driving force for the intercalation of NMF in kaolinite. The octahedral surface displays stronger binding affinity to the NMF in terms of the H-bonds and energetics compared to the tetrahedral surface partially due to the highly active surface hydroxyl groups. The present study provides insight into the basal spacing evolution, and interfacial structure and interaction of kaolinite-NMF complexes, which can enhance the understanding of kaolinite intercalated by small molecules.

Characterization of the mechanical properties of cracked rock masses is essential for ensuring the long-term stability of the engineering environment. This paper is aimed at studying the relationship between the strength characteristics of specimen and the angle of precrack, as well as the interaction of cracks under uniaxial compression. To this end, two sandstone specimens, distinguished with a single and three precracks, were built using the PFC software. For the former case, both the peak strength and elastic modulus increase to a peak value as the crack angle gets closer to the forcing (loading) direction. For the latter case, the strength experiences a trend of increasing-maintaining trend as the crack angle gets closer to the forcing direction, and the elastic moduli are barely affected. For the specimens containing a single precrack, their crack numbers increased approximately in a one-step or two-step stair pattern with increasing axial strain; whereas for the specimens containing three cracks, their crack numbers all showed a multistep growth trend. Furthermore, the failure mode of the specimen is closely related to the precrack angle. However, if the precrack distribution does not affect the original crack propagation path, it will hardly affect the mechanical properties of the specimen.

Numerical simulation is very useful for understanding the hydraulic fracture (HF) re-orientation mechanism from artificial weaknesses. In this paper, the UDEC T-W (Trigon–Weibull distribution) modeling method is adopted to simulate the hydraulic fracturing process in heterogeneous rocks. First, the reliability of this method is validated against previous laboratory experiments and numerical simulations. Then the effects of fluid rate, fluid viscosity, perforation angle and natural fracture (NF) on the HF re-orientation process in heterogeneous rocks are studied independently. The results show that the HF re-orientation process depends on the combined effect of these factors. The HF re-orientation distance increases significantly, the final HF re-orientation trajectory becomes more complex and the guiding effect of perforation on the HF propagation path is more evident with the increase of fluid rate, fluid viscosity, and perforation angle if the hydraulic fracturing is performed in relatively heterogeneous rocks, while the differential stress is the main influencing factor and is more likely to dictate the HF propagation path if the rocks become relatively homogeneous. However, increasing the fluid viscosity and fluid rate can attenuate the impact of differential stress and can promote HF propagation along the perforation direction. Besides, NFs are also the important factor affecting HF re-orientation and induce secondary HF re-orientation in some cases in heterogeneous rocks.