Table 1.
Illite water saturation under different hydration degree.
Fig 1.
Construction process of illite model.
(a) Illite original cell model; (b) Illite cell model after ion replacement; (c) Illite supercell model.
Fig 2.
Molecular dynamics simulation process.
Fig 3.
Temperature relaxation diagram under molecular dynamics; (a) The relaxation process under NVT; (b) Relaxation process under NPT.
Fig 4.
Illite crystal structure parameters under different hydration degree.
(a) Lattice length parameter; (b) Density and volume parameters.
Fig 5.
Evolution law of illite basic layer spacing in different environments.
(a) The evolution of interlayer spacing of hydrated illite at 25 °C; (b) The evolution of interlayer spacing of hydrated illite at 0.101 MPa; (c) The effect of pressure on interlayer spacing; (d) The effect of temperature on interlayer spacing.
Fig 6.
Radial distribution function of hydrated illite with water saturation of 25.39% at 25 °C.
(a) Radial distribution function of potassium ions and oxygen atoms in water; (b) Radial distribution function of potassium ion and hydrogen atom in water.
Fig 7.
Radial distribution function of hydrated illite with water saturation of 25.39% at 0.101 MPa.
(a) Radial distribution function of potassium ions and oxygen atoms in water; (b) Radial distribution function of potassium ion and hydrogen atom in water.
Fig 8.
Radial distribution function of hydrated illite with different water saturation at 25 °C and 0.101 MPa.
(a) Radial distribution function of potassium ions and oxygen atoms in water; (b) Radial distribution function of potassium ion and hydrogen atom in water.
Fig 9.
K + hydration parameters of illite interlayer.
Fig 10.
Mean square displacement of water molecules between illite layers.
(a) Mean square displacement of water molecules under pressure; (b) Mean square displacement of water molecules under temperature; (c) Mean square displacement of water molecules under different water saturations.
Fig 11.
Mechanism of temperature effect on mechanical properties.
(a) bulk modulus; (b) Shear modulus; (c) Young ‘s modulus; (d) Poisson ‘s ratio.
Fig 12.
Mechanism of pressure effect on mechanical properties.
(a) bulk modulus; (b) Shear modulus; (c) Young ‘s modulus; (d) Poisson ‘s ratio.
Fig 13.
Mechanism of water saturation on mechanical properties.
(a) bulk modulus; (b) Shear modulus; (c) Young ‘s modulus; (d) Poisson ‘s ratio.
Fig 14.
Evolution law of mechanical heterogeneity of hydrated illite.
(a) Coefficient of variation of bulk modulus; (b) Coefficient of variation of shear modulus; (c) Young ‘s modulus coefficient of variation; (d) Coefficient of variation of Poisson ‘s ratio.