Description:
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.
Reference Number: D-1089
Market Applications:
• Chemical Processing
• Product Development
• Molecular Diagnostics
Features, Benefits, and 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
Intellectual Property:
A PCT application with the serial number US2015/030108 was filed on 5/11/15.
Development Stage:
This technology has been produced and tested.
Researcher(s):
Dr. Chau-Chyun Chen, Jack Maddox Distinguished Engineering Chair in Sustainable Energy and Professor, Electrical Engineering, Texas Tech University, Lubbock, Texas.
Publication: "Sigma-Profile Database for Using COSMO-based Thermodynamic Methods"
Ind. Eng. Chem. Research, 2006
Keywords: Molecular Screening, Sigma Profiles