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Prep abstract yk edit0612

Soo-il Kim
Soo-il Kim

ChromWorks software is capable of modeling, simulating, and analyzing nonlinear chromatography processes like simulated moving bed (SMB) separation. It uses techniques like Elution by Characteristic Points and dynamic estimation to determine nonlinear isotherm parameters from chromatogram data of single-column experiments. These isotherm parameters can then be used to simulate an SMB process in ChromWorks and analyze the tradeoff between throughput, purity, and desorbent consumption to determine optimal operating conditions. The software was successfully applied to two case studies - validating isotherm modeling for cycloketone separation and determining Langmuir isotherm parameters for enantiomer separation of amino acids.

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Modeling, isotherm determination, and simulation of nonlinear chromatography using ChromWorks software Reid Erwin1 , Baochun Shen2 , Jay Yun3 , Yoshiaki Kawajiri1* 1. School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, GA 30332 2. School of Pharmaceutical Science & Yunnan Key Laboratory of Pharmacology for Natural Products, Kunming Medical University, Kunming, Yunnan, China 3. ChromWorks, 101 Middlesex Tpke, Ste. 6, Burlington, MA 01803 * Corresponding author email: ykawajiri@chbe.gatech.edu Modeling, simulation, and design of Simulated Moving Bed (SMB) chromatography pose many challenges. Isotherm parameters must be obtained by analyzing chromatograms, which result in a complex mathematical model. This mathematical model must be solved numerically to predict and analyze the performance and process economics. Performing these tasks requires substantial effort, and often multiple computational packages are used. In this work, we employ ChromWorks, a computer-aided modeling and simulation software package for preparative and continuous chromatography. This software is capable of performing simulation, design, and analysis of various SMB processes, including isotherm parameter estimation and determining optimal operating conditions by simulation. There are a number of techniques implemented in ChromWorks. For isotherm determination, the Elution by Characteristic Points (ECP) method provides an initial guess of nonlinear isotherm parameters from multiple chromatograms of different injection volumes. This initial guess provides a good starting point for dynamic estimation, where rigorous dynamic model is fitted to experimental chromatograms to obtain isotherm parameters simultaneously with mass transfer and dispersion coefficients. Isotherm data can then be transferred to the process design interface which utilizes the triangle equilibrium diagram [1] to determine the optimal SMB operating conditions. This study presents application of ChromWorks to the following two case studies of nonlinear chromatography: (1) validation of isotherm modeling and finding operating conditions for SMB separation of cycloketones (cyclopentanone, cyclohexanone) in Bentley et al. [2] and (2) determination of Langmuir isotherm parameters for enantiomer separation of amino acids (phenylalanines). The nonlinear isotherm parameters were obtained successfully from chromatograms of single-column experiments. Furthermore, to design an SMB process, the
trade-off of throughput maximization and desorbent minimization while achieving purity requirements was analyzed using the obtained model. References [1] Bentley, J., Sloan, C., & Kawajiri, Y. (2013). Simultaneous modeling and optimization of nonlinear simulated moving bed chromatography by the prediction correction method. Journal of Chromatography A, 1280, 5163. [2] Mazzotti, M., Storti, G., & Morbidelli, M. (1997). Optimal operation of simulated moving bed units for nonlinear chromatographic separations. Journal of Chromatography A, 769, 3-27.

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Prep abstract yk edit0612

  • 1. Modeling, isotherm determination, and simulation of nonlinear chromatography using ChromWorks software Reid Erwin1 , Baochun Shen2 , Jay Yun3 , Yoshiaki Kawajiri1* 1. School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, GA 30332 2. School of Pharmaceutical Science & Yunnan Key Laboratory of Pharmacology for Natural Products, Kunming Medical University, Kunming, Yunnan, China 3. ChromWorks, 101 Middlesex Tpke, Ste. 6, Burlington, MA 01803 * Corresponding author email: ykawajiri@chbe.gatech.edu Modeling, simulation, and design of Simulated Moving Bed (SMB) chromatography pose many challenges. Isotherm parameters must be obtained by analyzing chromatograms, which result in a complex mathematical model. This mathematical model must be solved numerically to predict and analyze the performance and process economics. Performing these tasks requires substantial effort, and often multiple computational packages are used. In this work, we employ ChromWorks, a computer-aided modeling and simulation software package for preparative and continuous chromatography. This software is capable of performing simulation, design, and analysis of various SMB processes, including isotherm parameter estimation and determining optimal operating conditions by simulation. There are a number of techniques implemented in ChromWorks. For isotherm determination, the Elution by Characteristic Points (ECP) method provides an initial guess of nonlinear isotherm parameters from multiple chromatograms of different injection volumes. This initial guess provides a good starting point for dynamic estimation, where rigorous dynamic model is fitted to experimental chromatograms to obtain isotherm parameters simultaneously with mass transfer and dispersion coefficients. Isotherm data can then be transferred to the process design interface which utilizes the triangle equilibrium diagram [1] to determine the optimal SMB operating conditions. This study presents application of ChromWorks to the following two case studies of nonlinear chromatography: (1) validation of isotherm modeling and finding operating conditions for SMB separation of cycloketones (cyclopentanone, cyclohexanone) in Bentley et al. [2] and (2) determination of Langmuir isotherm parameters for enantiomer separation of amino acids (phenylalanines). The nonlinear isotherm parameters were obtained successfully from chromatograms of single-column experiments. Furthermore, to design an SMB process, the
  • 2. trade-off of throughput maximization and desorbent minimization while achieving purity requirements was analyzed using the obtained model. References [1] Bentley, J., Sloan, C., & Kawajiri, Y. (2013). Simultaneous modeling and optimization of nonlinear simulated moving bed chromatography by the prediction correction method. Journal of Chromatography A, 1280, 5163. [2] Mazzotti, M., Storti, G., & Morbidelli, M. (1997). Optimal operation of simulated moving bed units for nonlinear chromatographic separations. Journal of Chromatography A, 769, 3-27.