(717c) In silico Prediction of Absolute Rates of Crystal Growth from Solution
AIChE Annual Meeting
Thursday, November 2, 2017 - 1:12pm to 1:33pm
In this work, we demonstrate that in silico predictions of absolute crystal growth rates can yield favorable agreement with experimentally measured growth rates. We examine a proof-of-concept system â NaCl in water â which provides valuable insights that will aid future investigations of organic molecules and organic salts. We compute the rates of Na+ and Cl- attachment and detachment at kink sites and also elucidate the mechanistic role of water molecules during these events.  These rates are implemented in the mechanistic spiral growth model [7,8] to make in silico NaCl crystal growth rate predictions, which are in approximate agreement with experimental measurements. [9-11] These results promote the investigation of additional systems and, ultimately, the development of a model to predict attachment and detachment rates. It will be interesting to explore the role of rotational degrees of freedom and functional groups during kink attachment/detachment of organic molecules.
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