Controlling and predicting crystal shapes: the case of urea.

Understanding crystal growth from solution is crucial to control the evolution of crystal morphologies. Experiments, molecular simulations, and theory were combined to examine the morphology of urea crystals grown in different solutions. To get a rational representation of all the possible habits a shape diagram (see picture) is introduced in which the habit dependence on the relative growth rates is illustrated.

[1]  In-Line Analysis of Impurity Effects on Crystallisation , 2005 .

[2]  Stéphane Veesler,et al.  The Evolution of Crystal Shape During Dissolution: Predictions and Experiments , 2008 .

[3]  W. G. Perdok,et al.  On the relations between structure and morphology of crystals. I , 1955 .

[4]  Massimiliano Bonomi,et al.  Reconstructing the equilibrium Boltzmann distribution from well‐tempered metadynamics , 2009, J. Comput. Chem..

[5]  Narayan Variankaval,et al.  From Form to Function: Crystallization of Active Pharmaceutical Ingredients , 2008 .

[6]  B. Lewis The growth of crystals of low supersaturation: I. Theory , 1974 .

[7]  Michael F. Doherty,et al.  A New Model for the Effect of Molecular Imposters on the Shape of Faceted Molecular Crystals , 2009 .

[8]  E. Boek,et al.  Prediction of crystal growth morphology based on structural analysis of the solid–fluid interface , 1995, Nature.

[9]  S. Piana,et al.  Simulating micrometre-scale crystal growth from solution , 2005, Nature.

[10]  Andrea R. Browning,et al.  Crystal Shape Engineering , 2008 .

[11]  E. Boek,et al.  Interfaces between a saturated aqueous urea solution and crystalline urea : A molecular dynamics study , 1994 .

[12]  W. K. Burton,et al.  The growth of crystals and the equilibrium structure of their surfaces , 1951, Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences.

[13]  M. Doherty,et al.  Modeling the Crystal Shape of Polar Organic Materials: Prediction of Urea Crystals Grown from Polar and Nonpolar Solvents , 2001 .

[14]  Marco Mazzotti,et al.  Uncovering molecular details of urea crystal growth in the presence of additives. , 2012, Journal of the American Chemical Society.

[15]  K. Roberts,et al.  Theoretical analysis of the polar morphology and absolute polarity of crystalline urea , 1993 .

[16]  Y. Shvyd’ko,et al.  Growth and perfection of flux grown FeBO3 and 57FeBO3 crystals , 1985 .

[17]  P. Bennema,et al.  Prediction of the growth morphology of crystals , 1996 .

[18]  Samir Mitragotri,et al.  Particle shape enhances specificity of antibody-displaying nanoparticles , 2013, Proceedings of the National Academy of Sciences.

[19]  M. Parrinello,et al.  Well-tempered metadynamics: a smoothly converging and tunable free-energy method. , 2008, Physical review letters.