Table 3

Chloride concentration expected in the 2WL hydrate interlayer space according to the energy barriers predicted by Rotenberg et al. (2007b) and Hsiao and Hedström (2015). The last column indicates the expected average number of Cl ions in the interlayer space during the course of the entire simulation. Reported energy barriers were calculated either by umbrella sampling Rotenberg et al., (2007b) or by both umbrella sampling and unconstrained MD simulations by Hsiao and Hedström, (2015).

ReferenceBulk Cl concentration (mol dm−3)Energy barrier (kBT)Expected Cl interlayer concentration (mol dm−3)Volume of one interlayer space in the simulations (Å3)Expected time-average of the number of interlayer Cl ions in the entire system
1.0.52~9~6–7×10−51.9×1040.006
2.0.555.23.2×10−30.33
  • 1. Rotenberg et al. (2007b)

  • 2. Hsiao and Hedström (2015)