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Design and Selection of Solvent for CO₂ Capture in Rotating Packed Bed Reactors

Shokraneh, Amir Hossein | 2025

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 58422 (06)
  4. University: Sharif University of Technology
  5. Department: Chemical and Petroleum Engineering
  6. Advisor(s): Eini, Saeid; Farhadi, Fathollah
  7. Abstract:
  8. Chemical absorption technology for CO₂ capture faces dual challenges at the solvent and process scales, including high regeneration energy in conventional solvents and limitations of conventional industrial equipment. To overcome these challenges, this research presents an integrated and multi-stage computational framework for the design and evaluation of novel amine solvents in process-intensified equipment. In this approach, thousands of candidate molecular compounds were first generated algorithmically using Computer-Aided Molecular Design (CAMD) and screened based on fundamental properties. Subsequently, all structural isomers for the top candidates were generated using a mathematical optimization model, and their thermodynamic performance was analyzed using the advanced SAFT-γ-Mie equation of state. Finally, the process performance of the solvents was simulated in a validated mathematical model of a Rotating Packed Bed (RPB) reactor, and the final ranking was conducted based on CO₂ removal efficiency. The results indicated that process performance is a more decisive criterion than equilibrium absorption capacity, and the final ranking fundamentally differs from a purely thermodynamic ranking. This framework successfully identified new solvents, especially from the ether-amine family, which not only have significantly higher absorption efficiency compared to the benchmark industrial solvent (MEA) but also show considerable superiority in other key properties such as viscosity and heat capacity
  9. Keywords:
  10. Carbon Dioxide Capture and Utilization ; Computer Aided Molecular Design ; Rotating Packed Bed Reactor ; Process Intensification ; Statistical Assosiating Fluids Theory (SAFT) ; Amine Solvent ; Solvent Design

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