(717c) In silico Prediction of Absolute Rates of Crystal Growth from Solution
AIChE Annual Meeting
2017
2017 Annual Meeting
Pharmaceutical Discovery, Development and Manufacturing Forum
Innovative Technologies in Pharmaceutical Discovery, Manufacturing and Delivery
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. [6] 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.
[1]Â J. Li, C.J. Tilbury, S.H. Kim, M.F. Doherty, Prog. Mater. Sci. 2016, 82, 1-38.
[2]Â M.A. Lovette, A.R. Browning, D.W. Griffin, J.P. Sizemore, R.C. Snyder, M.F. Doherty, Ind. Eng. Chem. Res. 2008, 47, 9812-9833.
[3] P. Dandekar, Z.B. Kuvadia, M.F. Doherty, Annu. Rev. Mater. Res. 2013, 43, 359-386.
[4] S.H. Kim, P. Dandekar, M.A. Lovette, M.F. Doherty, Cryst. Growth Des. 2014, 14, 2460-2467.
[5] C.J. Tilbury, D.A. Green, W.J. Marshall, M.F. Doherty, Cryst. Growth Des. 2016, 16, 2590-2604.
[6] M.N. Joswiak, M.F. Doherty, B. Peters, in prep.
[7] W.K. Burton, N. Cabrera, F.C. Frank, Phil. Trans. R. Soc. Lond. A 1951, 243, 299-358.
[8] R. Snyder, M.F. Doherty, P. Roy. Soc. A-Math. Phy. 2009, 465, 1145-1171.
[9] H. Offerman, G. von Brachel, A. Al-Sabbagh, F. Farelo, Cryst. Res. Technol. 1995, 30, 651-658.
[10] S.B. Zhang, J.J. Yuan, H.A. Mohameed, J. Ulrich, Cryst. Res. Technol. 1996, 31, 19-25.
[11] S. Al-Jibbouri, J. Ulrich, J. Cryst. Growth 2002, 234, 237-246.