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Simulation of layered double hydroxide intercalates
Author(s) -
Aicken A. Michael,
Bell Iain S.,
Coveney Peter V.,
Jones William
Publication year - 1997
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.19970090610
Subject(s) - layered double hydroxides , materials science , hydroxide , intercalation (chemistry) , electrochemistry , yield (engineering) , molecular dynamics , catalysis , field (mathematics) , force field (fiction) , nanotechnology , chemical engineering , chemical physics , computational chemistry , inorganic chemistry , chemistry , organic chemistry , composite material , electrode , computer science , mathematics , artificial intelligence , pure mathematics , engineering
Computational simulations of layered double hydroxides (LDHs) , based on relatively simple models and simulation procedures (classically based force‐field calculations), are shown to be an effective technique for rationalizing the orientation fo guest species. It is demonstrated that the simulations yield valeus for the gallery heights that agree well with those observed experimentally and that intercalculated water plays an important role. LDHs are of interest for applications in catalysis, medicine, molecular sieing, electrochemistry, and oil‐field exploration.