Simulating micrometre-scale crystal growth from solution.

Abstract:

:Understanding crystal growth is essential for controlling the crystallization used in industrial separation and purification processes. Because solids interact through their surfaces, crystal shape can influence both chemical and physical properties. The thermodynamic morphology can readily be predicted, but most particle shapes are actually controlled by the kinetics of the atomic growth processes through which assembly occurs. Here we study the urea-solvent interface at the nanometre scale and report kinetic Monte Carlo simulations of the micrometre-scale three-dimensional growth of urea crystals. These simulations accurately reproduce experimentally observed crystal growth. Unlike previous models of crystal growth, no assumption is made that the morphology can be constructed from the results for independently growing surfaces or from an a priori specification of surface defect concentration. This approach offers insights into the role of the solvent, the degree of supersaturation, and the contribution that extended defects (such as screw dislocations) make to crystal growth. It also connects observations made at the nanometre scale, through in situ atomic force microscopy, with those made at the macroscopic level. If extended to include additives, the technique could lead to the computer-aided design of crystals.

journal_name

Nature

journal_title

Nature

authors

Piana S,Reyhani M,Gale JD

doi

10.1038/nature04173

keywords:

subject

Has Abstract

pub_date

2005-11-03 00:00:00

pages

70-3

issue

7064

eissn

0028-0836

issn

1476-4687

pii

nature04173

journal_volume

438

pub_type

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