Fronts propagating with curvature-dependent speed: algorithms based on Hamilton-Jacobi formulations
Journal of Computational Physics
A front-tracking method for viscous, incompressible, multi-fluid flows
Journal of Computational Physics
A continuum method for modeling surface tension
Journal of Computational Physics
A level set approach for computing solutions to incompressible two-phase flow
Journal of Computational Physics
A simple level set method for solving Stefan problems
Journal of Computational Physics
Reconstructing volume tracking
Journal of Computational Physics
Multigrid methods for incompressible heat flow problems with an unknown interface
Journal of Computational Physics
Volume-of-fluid interface tracking with smoothed surface stress methods for three-dimensional flows
Journal of Computational Physics
Computation of solid-liquid phase fronts in the sharp interface limit on fixed grids
Journal of Computational Physics
Modeling melt convection in phase-field simulations of solidification
Journal of Computational Physics
An adaptive finite volume method for incompressible heat flow problems in solidification
Journal of Computational Physics
Journal of Computational Physics
Hi-index | 31.45 |
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.