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Computational Tools for Physical Property Estimation and Solvent Selection

  • Type:
    Conference Presentation
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    Individuals

    AIChE Member Credits 0.5
    AIChE Members $19.00
    AIChE Graduate Student Members Free
    AIChE Undergraduate Student Members Free
    RAPID Members Free
    Non-Members $29.00
  • Conference Type:
    AIChE Spring Meeting and Global Congress on Process Safety
  • Presentation Date:
    August 20, 2020
  • Duration:
    20 minutes
  • Skill Level:
    Intermediate
  • PDHs:
    0.40

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We will present the details of a computational, physical property-based solvent selection methodology that we have used in numerous process development projects. We will use the example of selecting a solvent for a liquid extraction process to explain the methodology’s steps. Specifically, we will discuss:

  • Identification of physical property constraints, e.g., the high solubility of the key component, immiscibility with the feed solvent, proper volatility for regeneration by distillation, etc.
  • Identification of required or disallowed substructures, e.g., restricting chemically or thermally unstable substructures, requiring reactive substructures, restricting environmentally undesired substructures, etc.
  • Estimation of required physical properties, e.g., liquid-liquid equilibrium for extraction, vapor pressures for distillation, surface tensions and densities for settling, etc.
  • Screening and ranking of candidate solvents, e.g., selecting a database of candidate solvents, identifying general trends in recommendations, iterating on the entire selection process, etc.

We will demonstrate how this selection methodology has been implemented in a software tool and show how such software tools are essential for conducting a rapid and thorough selection process.

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Checkout

Checkout

Do you already own this?

Pricing


Individuals

AIChE Member Credits 0.5
AIChE Members $19.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
RAPID Members Free
Non-Members $29.00
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