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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
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Multiscale dynamic modeling and simulation of a biorefinery.
Tobias Ploch1, Xiao Zhao2, Jonathan Hüser3
1Process Systems Engineering (AVT.SVT), RWTH Aachen University, Aachen, Germany.
Biotechnology and Bioengineering
|June 26, 2019
Summary
This study introduces a dynamic biorefinery simulation framework using a Modelica library and dynamic flux balance analysis (DFBA). This approach enhances process understanding and control for sustainable bioproduct synthesis.
Area of Science:
- Biotechnology and Bioprocessing
- Chemical Engineering
- Computational Modeling
Background:
- Biorefineries integrate diverse processes for sustainable product synthesis from natural resources.
- Dynamic simulation is crucial for optimizing biorefinery efficiency, cost-effectiveness, and enabling model-based control.
- Enhanced competitiveness necessitates advanced modeling and simulation tools for conventional processes.
Purpose of the Study:
- To develop a comprehensive modeling framework for dynamic, plant-wide biorefinery simulation.
- To integrate dynamic unit operations, a user-friendly interface for dynamic flux balance analysis (DFBA) models, and a specialized toolbox for differential-algebraic equations with embedded optimization (DAEO) criteria.
- To demonstrate the framework's practical relevance through a case study of the OrganoCat pretreatment and microbial conversion process.
Main Methods:
- Development of a Modelica library featuring replaceable building blocks for dynamic unit operations.
- Implementation of dynamic flux balance analysis (DFBA) for modeling microbial metabolism under varying conditions.
- Creation of a tailor-made toolbox to solve the resulting differential-algebraic equations with embedded optimization (DAEO) criteria.
Main Results:
- A novel modeling framework combining a Modelica library, DFBA interface, and DAEO toolbox for dynamic biorefinery simulation.
- Successful dynamic simulation of the OrganoCat pretreatment and subsequent microbial conversion by Corynebacterium glutamicum.
- Demonstrated ability to model cellular metabolism under changing environmental conditions.
Conclusions:
- The developed modeling framework enables dynamic, plant-wide simulation of biorefineries.
- The approach enhances process understanding, cost efficiency, and facilitates model-based operation and control.
- This framework supports increased competitiveness of biorefineries compared to conventional processes.
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