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Table 1 Layer spacing and molar potential energy of water (MC simulation)15 and self-diffusion coefficients for interlayer water (MD simulation) in Cs-smectite hydrates

From: Animated molecular dynamics simulations of hydrated caesium-smectite interlayers

Hydrate MC steps a Layer spacing/Å Potential energy of water/kJ mol-1 b Self-diffusion coefficient, Dw/10-9 m2 s-1 c
1/3 water monolayer     
Cs-hectorite 106 12.37 ± 0.08 -47.43 ± 3.53 0.229 ± 0.001
Cs-beidellited 4 × 106 12.31 ± 0.10 -42.98 ± 4.58 0.342 ± 0.002
Cs-montmorillonite 106 12.46 ± 0.09 -32.33 ± 4.04 Nonlineare
2/3 water monolayer     
Cs-hectorite 3.0 × 106 12.41 ± 0.07 -46.56 ± 2.00 0.685 ± 0.006
Cs-montmorillonite 3.5 × 106 12.68 ± 0.10 -36.66 ± 2.12 1.168 ± 0.006
Bulk liquid waterf    -35.4 ± 0.231 2.332
  1. aMonte Carlo steps required for convergence. b(Total potential energy of hydrate – total potential energy of clay mineral) ÷ moles of water per simulation cell.13 cValue calculated from linear regression of the mean-square displacement (MSD) on elapsed time with P = 0.05 confidence interval.15 dThis hydrate exhibited MC convergence only at the lower water content.15 eThis hydrate did not produce a linear relationship between MSD and elapsed time.15 fMCY water33 yields Dw = 2 × 10-9 m2 s-1.