Work

Analysis of a Model for Polymorphism in Gravity-Driven, Antisolvent Crystallization

Year: 2025

Type: article

Abstract: . In this paper, we develop a population-balance approach to model the effect of gravity on polymorphism in antisolvent crystallization. In particular, the model accounts for nucleation, growth, supersaturation, and antisolvent fraction. Mathematically, the model consists of two first-order nonlinear hyperbolic equations for the number densities of the two polymorphs and an ordinary differential equation for the solute concentration in the solvent. Employing the simplest possible descriptions for nucleation and growth, we find a degeneracy in the model equations. Overcoming this via a variable transformation leads to a formulation in which there are three shocks; the locations of two of them are unknown functions of time. The solutions to the resulting equations are considered qualitatively from the point of view of the method of characteristics and are also obtained numerically. The model is then applied to the crystallization of L-histidine, an essential amino acid that is used in the food and pharmaceutical industries, as a test molecule.

Source: SIAM Journal on Applied Mathematics

DOI: 10.1137/24m1665556

Authors: Milton Assunção, Kevin M. Moroney, Doireann O’Kiely, Michael Vynnycky

Institutions: University of Limerick, Synthesis and Solid State Pharmaceutical Centre

Language: English

Topic: Crystallization and Solubility Studies

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Funder: European Regional Development Fund

Award: G1314978363