Eur. Phys. J. B 70, 403-412 (2009)
https://doi.org/10.1140/epjb/e2009-00235-y

A phase-field/Monte-Carlo model describing organic crystal growth from solution

Investigation of the diffusion-influenced growth of hydroquinone crystals

¹ Computational Materials Engineering (CME), Institute for Minerals Engineering, Center for Computational Engineering Science, Jülich-Aachen Research Alliance, RWTH Aachen University, 52056 Aachen, Germany
² Verfahrenstechnik/TVT, Centre of Engineering Science, Martin Luther University Halle Wittenberg, 06099 Halle Saale, Germany

Corresponding author: ^a kundin@ghi.rwth-aachen.de

Received: 19 March 2009
Revised: 7 May 2009
Published online: 8 July 2009

Abstract

In this paper work we present a phase-field/Monte-Carlo hybrid algorithm for the simulation of solutal growth of organic crystals. The algorithm is subsequently used for an investigation of diffusion effects on the growth mechanisms. This method combines a two-scale phase-field model of the liquid phase epitaxial growth and a Monte-Carlo algorithm of the 2D nucleation and thus is faster than previous purely Monte Carlo simulations of crystal growth. The inclusion of supersaturation and diffusion in the method allows the study of crystal growth under various growth conditions. Parameters used in the hybrid algorithm are bound to the energetic parameters of crystal faces, which can be estimated from a detailed study of the actual crystal structure based on a connected nets analysis, which allows the prediction of the shape and morphology of real crystals. The study of the diffusion effect is carried out based on an example of a hydroquinone crystal, which grows from the water solution at various supersaturations. The dependencies of the growth rate and the nucleation rate on the supersaturation indicate the change of the growth mechanism from spiral growth to 2D nucleation. The difference in the growth rate for various faces is in agreement with the crystal morphologies derived from the attachment energy method and observed experimentally. The main result of the simulation is the evaluation of engineering limits for choosing appropriate external process conditions.