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Capillary Imbibition of Gadolinium Halides into WS 2 Nanotubes: a Molecular Dynamics View
Author(s) -
Deepak Francis Leonard,
Enyashin Andrey N.
Publication year - 2017
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.201600055
Subject(s) - chemistry , halide , molecular dynamics , imbibition , cationic polymerization , capillary action , amorphous solid , kinetics , gadolinium , chemical physics , crystallography , computational chemistry , thermodynamics , inorganic chemistry , organic chemistry , botany , germination , physics , quantum mechanics , biology
The structure of the molten salts GdX 3 , where X denotes Cl, Br, or I, and the kinetics of their penetration into WS 2 nanotubes were investigated using molecular dynamics simulations. The GdCl 3 and GdBr 3 melts are found to comprise an amorphous framework structure with substantial intermediate‐range ordering, as manifested by pair distribution, and angle‐resolved pair‐pair distribution functions associated with cationic correlations. In contrast, the GdI 3 melt is a liquid with short‐range cationic ordering. These structural peculiarities cause dramatically different mobility of Gd cations among pure GdX 3 melts and explain the relative difference in the capillary activity of WS 2 nanotubes regarding the melts, as observed in preliminary experiments. Extended MD simulations of GdCl 3 dissolved in molten KCl predict the total degradation of the GdCl 3 framework structure below 40 mol %, although no essential uptake of Gd cations by the WS 2 nanotube is observed, due to more progressive diffusion of K cations. Our theory suggests that, among the considered halides, only the GdI 3 compound is suitable for Gd encapsulation into WS 2 nanotubes employing the capillary technique.