Aspect Ratio Distribution and Chord Length Distribution Driven Modeling of Crystallization of Two-Dimensional Crystals for Real-Time Model-Based Applications

Two-dimensional (2D) crystals, for which the shape is described by two linear sizes, are common in fine chemical and pharmaceutical industries. Since the crystal size and shape are directly related to the performance of active pharmaceutical ingredients, the simultaneous size and shape distribution control is of paramount importance in pharmaceutical crystallization engineering. To efficiently achieve simultaneous size and shape control often requires model-based control strategies; however, the increased computational cost of the process simulation and the substantial differences between the simulated and measurable quantities make the implementation of model-based control approaches challenging. This paper addresses the important problem of the real-time simulation of the most likely measurable chord length distribution (CLD) and aspect ratio distribution (ARD) as well as the concentration variations during the crystallization of 2D needle-shaped crystals. This enables the application of focused beam re...

[1]  Marco Mazzotti,et al.  Restoration of PSD from Chord Length Distribution Data using the Method of Projections onto Convex Sets , 2005 .

[2]  Zoltan K. Nagy,et al.  Graphical processing unit (GPU) acceleration for numerical solution of population balance models using high resolution finite volume algorithm , 2016, Comput. Chem. Eng..

[3]  Massimiliano Vasile,et al.  Estimation of particle size distribution and aspect ratio of non-spherical particles from chord length distribution , 2014, 1408.4399.

[4]  Chao Y. Ma,et al.  Model identification of crystal facet growth kinetics in morphological population balance modeling of l-glutamic acid crystallization and experimental validation , 2012 .

[5]  Li Yang,et al.  Rod shaped nanocrystals exhibit superior in vitro dissolution and in vivo bioavailability over spherical like nanocrystals: a case study of lovastatin. , 2015, Colloids and surfaces. B, Biointerfaces.

[6]  H. Briesen,et al.  Modeling crystal growth from solution with molecular dynamics simulations: approaches to transition rate constants. , 2012, The Journal of chemical physics.

[7]  C. Ma,et al.  Measurement, modelling, and closed-loop control of crystal shape distribution: Literature review and future perspectives , 2016 .

[8]  Zoltan K. Nagy,et al.  Multi-impurity adsorption model for modeling crystal purity and shape evolution during crystallization processes in impure media , 2016 .

[9]  Zoltan K. Nagy,et al.  Prediction and control of crystal shape distribution in the presence of crystal growth modifiers , 2013 .

[10]  Wolfgang Marquardt,et al.  Advanced Geometrical Modeling of Focused Beam Reflectance Measurements (FBRM) , 2007 .

[11]  Gerhard Schembecker,et al.  Modeling induced nucleation processes during batch cooling crystallization: A sequential parameter determination procedure , 2013, Comput. Chem. Eng..

[12]  D. L. Ma,et al.  High-Resolution Simulation of Multidimensional Crystal Growth , 2002 .

[13]  Zoltan K. Nagy,et al.  Chord Length Distribution Based Modeling and Adaptive Model Predictive Control of Batch Crystallization Processes Using High Fidelity Full Population Balance Models , 2018 .

[14]  James B. Rawlings,et al.  An algorithm for analyzing noisy, in situ images of high-aspect-ratio crystals to monitor particle size distribution , 2006 .

[15]  Chao Y. Ma,et al.  Closed-loop control of crystal shape in cooling crystallization of l-glutamic acid , 2012 .

[16]  T. Leyssens,et al.  Optimization of a crystallization by online FBRM analysis of needle-shaped crystals , 2011 .

[17]  Julio Tijero,et al.  Optimization of the Fiber Cement Composite Process , 2006 .

[18]  Marco Mazzotti,et al.  Measurement of 3D particle size distributions by stereoscopic imaging , 2010 .

[19]  Manfred Morari,et al.  High accuracy online measurement of multidimensional particle size distributions during crystallization , 2014 .

[20]  Lingzhi Liao,et al.  What is the “typical” particle shape of active pharmaceutical ingredients? , 2017 .

[21]  S. Nii,et al.  Growth and size control in anti-solvent crystallization of glycine with high frequency ultrasound. , 2014, Ultrasonics sonochemistry.

[22]  Arvind Rajendran,et al.  Fast High-Resolution Method for Solving Multidimensional Population Balances in Crystallization , 2010 .

[23]  Heiko Briesen,et al.  Simulation of crystal size and shape by means of a reduced two-dimensional population balance model , 2006 .

[24]  Yoshua. Bengio,et al.  Learning Deep Architectures for AI , 2007, Found. Trends Mach. Learn..

[25]  J. Mitchell,et al.  Effects of crystal habit on the sticking propensity of ibuprofen-A case study. , 2017, International journal of pharmaceutics.

[26]  Kevin J. Roberts,et al.  Multi-dimensional population balance modeling of the growth of rod-like L-glutamic acid crystals using growth rates estimated from in-process imaging , 2007 .

[27]  Richard D. Braatz,et al.  Parallel high‐resolution finite volume simulation of particulate processes , 2008 .

[28]  Mirko Peglow,et al.  Restoration of particle size distributions from fiber-optical in-line measurements in fluidized bed processes , 2011 .

[29]  Zoltan K. Nagy,et al.  Real-Time Image Processing Based Online Feedback Control System for Cooling Batch Crystallization , 2017 .

[30]  R. Braatz,et al.  High resolution algorithms for multidimensional population balance equations , 2004 .

[31]  Zoltan K. Nagy,et al.  Tuning Crystal Morphology of Succinic Acid Using a Polymer Additive , 2016 .

[32]  François Puel,et al.  Industrial batch crystallization of a plate-like organic product. In situ monitoring and 2D-CSD modelling. Part 2: Kinetic modelling and identification , 2007 .

[33]  Peter J. Jansens,et al.  Two-dimensional population balance model with breakage of high aspect ratio crystals for batch crystallization , 2008 .

[34]  Å. Rasmuson,et al.  Controlling the Product Crystal Size Distribution by Strategic Application of Ultrasonication , 2018 .

[35]  Wolfgang Marquardt,et al.  Estimation of particle size distributions from focused beam reflectance measurements based on an optical model , 2009 .

[36]  Akos Borsos,et al.  Investigation and simulation of crystallization of high aspect ratio crystals with fragmentation , 2014 .

[37]  W. Marquardt,et al.  Analysis of FBRM measurements by means of a 3D optical model , 2008 .

[38]  C. Ross.  Found , 1869, The Dental register.