Computerized Method for Optimizing a Sigma Profile for a Molecule

Technology #d-1089

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Dr. Chau-Chyun Chen
Chen comes to Texas Tech from AspenTech, where he served as Vice President of Technology. One of the founders of AspenTech in 1981, Chen was instrumental in developing the innovative first-principles modeling approach that AspenTech brought to the chemicals industry. He also pioneered process modeling techniques for difficult chemical systems such as those involving electrolytes, polymers, and pharmaceuticals. He is especially well known in academic circles for developing the electrolyte NRTL activity coefficient model for modeling electrolyte solutions and was elected to the National Academy of Engineering (NAE) in 2005 for his contributions to molecular thermodynamics and process modeling.
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David McClure
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Patent Protection

PCT Patent Application 61/991597
Publications
"Sigma-Profile Database for Using COSMO-based Thermodynamic Methods"
Ind. Eng. Chem. Research, 2006

The invention is an optimization model used to generate sigma profiles of any concerned molecule from conceptual segment numbers of the molecule and linear combination of sigma profiles of four reference solvents representing hydrophobic, polar attractive, polar repulsive, and hydrophilic conceptual segments. 


Market Applications:

• Chemical Processing

• Product Development

• Molecular Diagnostics


Features, Benefits & Advantages:

  • This technology allows sigma profiles to be generated or optimized using a coefficient vector without knowledge of molecular structure and without use of quantum mechanical computations.
  • The present invention achieves improved prediction quality with the solvation thermodynamic models since the sigma profiles are optimized by fitting then against available data.
  • Provides a computerized method for optimizing a sigma profile for a molecule by calculating an activity coefficient for the molecule, calculating a solubility for the molecule using the activity coefficient for the molecule, optimizing the sigma profile for the molecule by adjusting the sigma profile using an objective function and one or more constraints.
  • Provides the sigma profile to an output device communicably coupled to the computer


Development Stage:

The technology has been produced, and has been tested.