An 'attachment-kinetics-based' volume of fraction method for organic crystallization: a fluid-dynamic approach to macromolecular crystal engineering

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Abstract

This analysis exhibits a strong interdisciplinary nature and deals with advances in protein (crystal) engineering models and computational methods as well as with novel results on the relative importance of ‘controlling forces’ in macromolecular crystal growth. The attention is focused in particular on microgravity fluid-dynamic aspects. From a numerical point of view, the growing crystal gives rise to a moving boundary problem. A ‘kinetic-coefficient-based’ Volume Tracking Method is specifically and carefully developed according to the complex properties and mechanisms of macromolecular protein crystal growth taking into account the possibility of anisotropic (faceted) surface-orientation-dependent growth. The method is used to shed some light on the interplay of surface attachment kinetics and mass transport (diffusive or convective) in liquid phase and on several mechanisms still poorly understood. It is shown that the size of a growing crystal plays a ‘critical role’ in the relative importance of surface effects and in determining the intensity of convection. Convective effects, in turn, are found to impact growth rates, macroscopic structures of precipitates, particle size and morphology as well as the mechanisms driving growth. The paper introduces a novel computational method (that simulates the growth due to the slow addition of solute molecules to a lattice and can handle the shape of organic growing crystals under the influence of natural convection) and, at the same time, represents a quite exhaustive attempt to help organic crystal growers to discern the complex interrelations among the various parameters under one’s control (that are not independent of one another) and to elaborate rational guidelines relating to physical factors that can influence the probability of success in crystallizing protein substances.
Original languageEnglish
Pages (from-to)97-129
Number of pages33
JournalJournal of Computational Physics
Volume191
Issue number1
DOIs
Publication statusPublished - 31 Oct 2003

Keywords

  • volume of fraction method
  • organic crystallization
  • macromolecular-crystal engineering
  • fluid-dynamic approach
  • convective effects
  • computational methods
  • protein (crystal) engineering models

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