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High‐order simulation of polymorphic crystallization using weighted essentially nonoscillatory methods
Author(s) -
Hermanto Martin Wijaya,
Braatz Richard D.,
Chiu MinSen
Publication year - 2009
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.11644
Subject(s) - crystallization , finite volume method , population , diffusion , order (exchange) , crystal (programming language) , dispersion (optics) , statistical physics , materials science , mathematics , computer science , mathematical optimization , algorithm , thermodynamics , physics , demography , finance , sociology , optics , economics , programming language
Most pharmaceutical manufacturing processes include a series of crystallization processes to increase purity with the last crystallization used to produce crystals of desired size, shape, and crystal form. The fact that different crystal forms (known as polymorphs) can have vastly different characteristics has motivated efforts to understand, simulate, and control polymorphic crystallization processes. This article proposes the use of weighted essentially nonoscillatory (WENO) methods for the numerical simulation of population balance models (PBMs) for crystallization processes, which provide much higher order accuracy than previously considered methods for simulating PBMs, and also excellent accuracy for sharp or discontinuous distributions. Three different WENO methods are shown to provide substantial reductions in numerical diffusion or dispersion compared with the other finite difference and finite volume methods described in the literature for solving PBMs, in an application to the polymorphic crystallization of L ‐glutamic acid. © 2008 American Institute of Chemical Engineers AIChE J, 2009