Rst hydration
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Rst hydration
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Webin the ith hydration layer [7, 8]. The fractional dehydra-tion depends on the con nement via the pore radius and length (number of graphene layers), as this reduces the volume … WebThe rst consists of the TIP4P-Ew water model [59] together with the Joung-Cheatham LiCl parameters [60], which were speci cally designed for the use with TIP4P-Ew. For the second description the pa- rameters of the model were slightly modi ed following the suggestion of Aragones et al. [58].
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WebHowever, only the entropy of water molecules in the rst hydration shell of the host and guest is considered here. This is because this reduces statistical noise that scales with the number of water molecules, and because the entropy of the remaining water molecules is assumed to change negligibly upon binding.
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