A New Method for Testing Thermodynamic Consistency of Vapor-Liquid Equilibrium Data

Area of Science:

• Thermodynamics
• Chemical Engineering
• Data Science

Background:

• Thermodynamic consistency tests are crucial for VLE data quality assessment.
• Existing tests quantify experimental error but offer limited insight into its cause.
• A gap exists in accessible, integrated software for VLE data validation.

Purpose of the Study:

• Introduce a novel "gamma offset test" for VLE data consistency.
• Enhance the diagnosis of inconsistencies between VLE data and vapor pressure models.
• Develop an open-source software tool, VLizard, for VLE data analysis.

Main Methods:

• Developed the "gamma offset test" with a focused scope for binary VLE data.
• Applied the test to literature VLE data sets.
• Compared results with Fredenslund and Redlich-Kister tests.
• Fine-tuned a consistency criterion for data acceptance/rejection.
• Integrated the test into the open-source VLizard software package.

Main Results:

• The "gamma offset test" effectively detects inconsistencies between VLE data and vapor pressure models.
• It serves as a valuable complement to traditional consistency tests for binary systems.
• Demonstrated advantages in systems where existing methods are challenging to apply.
• The test aids in assessing experimental setup accuracy and diagnosing error sources.

Conclusions:

• The "gamma offset test" offers a focused approach to VLE data validation.
• It improves the understanding of experimental error causes.
• VLizard provides an accessible, integrated solution for VLE research in academia and industry.