An 'attachment kinetics-based' level-set method for protein crystallization under buoyancy-driven convective effects

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Abstract

A level-set method, specifically conceived for the case of organic crystal growth from supersaturated solutions, is introduced and described in detail. The model can simulate the growth due to the slow addition of solute molecules to the surface of a lattice and can handle the shape of macromolecular growing crystals under the influence of natural convection. It is carefully developed according to the complex properties and mechanisms of protein crystal growth taking into account the possibility of anisotropic growth due to either "faceted" surface-orientation-dependent behaviors or the influence of external convection occurring in the protein reactor. The analogies and differences between this technique and a previous volume of fraction method are discussed in terms of theoretical aspects and fundamental equations. The advantages and limitations of both formulations are pointed out.
LanguageEnglish
Pages615-621
Number of pages7
JournalInternational Journal of Computational Fluid Dynamics
Volume18
Issue number7
DOIs
Publication statusPublished - 2004

Fingerprint

Buoyancy
Crystal growth
buoyancy
attachment
Crystal growth from solution
Crystallization
protein crystal growth
crystallization
proteins
Proteins
Kinetics
kinetics
Natural convection
free convection
Crystal lattices
crystal growth
solutes
convection
reactors
formulations

Keywords

  • models
  • numerical methods
  • crystals
  • biological fluid mechanics
  • Navier-Stokes equations
  • kinetics in biochemical problems
  • biophysics
  • dynamics of phase boundaries

Cite this

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abstract = "A level-set method, specifically conceived for the case of organic crystal growth from supersaturated solutions, is introduced and described in detail. The model can simulate the growth due to the slow addition of solute molecules to the surface of a lattice and can handle the shape of macromolecular growing crystals under the influence of natural convection. It is carefully developed according to the complex properties and mechanisms of protein crystal growth taking into account the possibility of anisotropic growth due to either {"}faceted{"} surface-orientation-dependent behaviors or the influence of external convection occurring in the protein reactor. The analogies and differences between this technique and a previous volume of fraction method are discussed in terms of theoretical aspects and fundamental equations. The advantages and limitations of both formulations are pointed out.",
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journal = "International Journal of Computational Fluid Dynamics",
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AU - Lappa, Marcello

PY - 2004

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N2 - A level-set method, specifically conceived for the case of organic crystal growth from supersaturated solutions, is introduced and described in detail. The model can simulate the growth due to the slow addition of solute molecules to the surface of a lattice and can handle the shape of macromolecular growing crystals under the influence of natural convection. It is carefully developed according to the complex properties and mechanisms of protein crystal growth taking into account the possibility of anisotropic growth due to either "faceted" surface-orientation-dependent behaviors or the influence of external convection occurring in the protein reactor. The analogies and differences between this technique and a previous volume of fraction method are discussed in terms of theoretical aspects and fundamental equations. The advantages and limitations of both formulations are pointed out.

AB - A level-set method, specifically conceived for the case of organic crystal growth from supersaturated solutions, is introduced and described in detail. The model can simulate the growth due to the slow addition of solute molecules to the surface of a lattice and can handle the shape of macromolecular growing crystals under the influence of natural convection. It is carefully developed according to the complex properties and mechanisms of protein crystal growth taking into account the possibility of anisotropic growth due to either "faceted" surface-orientation-dependent behaviors or the influence of external convection occurring in the protein reactor. The analogies and differences between this technique and a previous volume of fraction method are discussed in terms of theoretical aspects and fundamental equations. The advantages and limitations of both formulations are pointed out.

KW - models

KW - numerical methods

KW - crystals

KW - biological fluid mechanics

KW - Navier-Stokes equations

KW - kinetics in biochemical problems

KW - biophysics

KW - dynamics of phase boundaries

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DO - 10.1080/1061856042000275463

M3 - Article

VL - 18

SP - 615

EP - 621

JO - International Journal of Computational Fluid Dynamics

T2 - International Journal of Computational Fluid Dynamics

JF - International Journal of Computational Fluid Dynamics

SN - 1061-8562

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