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Crystallization of Ammonium Persulfate in the Presence of an Additive: Experimental and Molecular Dynamics Simulation Studies
Author(s) -
Li Da,
Qi Tao,
Gao Yiying
Publication year - 2018
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.201700280
Subject(s) - molecular dynamics , crystallization , ammonium persulfate , diffusion , crystal (programming language) , chemistry , crystal growth , benzene , surface energy , ammonium sulfate , chemical engineering , chemical physics , crystallography , computational chemistry , organic chemistry , thermodynamics , polymer , physics , computer science , engineering , polymerization , programming language
Binding energy effects have been considered the main cause behind additives hindering crystal growth. In this study, the effects of the diffusion coefficient between the additive and the crystal surface is further investigated. The influence of the additive sodium dodecyl benzene sulfonate (SDBS) on the morphology of ammonium persulfate (APS) crystals is investigated in both experimental procedures and molecular dynamics simulation studies. It is observed that the growth of (10‐2) surface is more significantly inhibited by the addition of SDBS than is the formation of (11‐1) surface, which contributes to an elongated morphology of the APS crystal. The mechanisms of this effect are examined by performing a molecular dynamics (MD) simulation. The interaction energy and the diffusion coefficient during crystal growth are calculated.