Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution

The growth of urea crystals from water and methanol solutions has been studied with kinetic Monte Carlo simulations. Parameters for the simulations were derived from atomistic molecular dynamics simulations of the growth and dissolution of urea from water and methanol solutions. This approach allows...

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Bibliographic Details
Published in:Journal of crystal growth 2006-08, Vol.294 (1), p.46-52
Main Authors: Piana, S., Gale, J.D.
Format: Article
Language:English
Subjects:
A1. Computer simulation
A1. Nucleation
A2. Growth from solutions
B1. Organic compounds
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Growth from solutions
Materials science
Methods of crystal growth
physics of crystal growth
Physics
Theory and models of crystal growth
physics of crystal growth, crystal morphology and orientation
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Summary:The growth of urea crystals from water and methanol solutions has been studied with kinetic Monte Carlo simulations. Parameters for the simulations were derived from atomistic molecular dynamics simulations of the growth and dissolution of urea from water and methanol solutions. This approach allows the effect of solvation on the growth and dissolution kinetics to be fully included while extending the size of the simulation to the micrometre length scale and millisecond timescale.
ISSN:0022-0248
1873-5002
DOI:10.1016/j.jcrysgro.2006.05.020