The patent badge is an abbreviated version of the USPTO patent document. The patent badge does contain a link to the full patent document.
The patent badge is an abbreviated version of the USPTO patent document. The patent badge covers the following: Patent number, Date patent was issued, Date patent was filed, Title of the patent, Applicant, Inventor, Assignee, Attorney firm, Primary examiner, Assistant examiner, CPCs, and Abstract. The patent badge does contain a link to the full patent document (in Adobe Acrobat format, aka pdf). To download or print any patent click here.
Patent No.:
Date of Patent:
Aug. 22, 2023
Filed:
Dec. 20, 2019
International Business Machines Corporation, Armonk, NY (US);
Exxon Mobil Research and Engineering Company, Annandale, NJ (US);
Spencer Troy Stober, Bethlehem, PA (US);
Stuart Maxwell Harwood, Jersey City, NJ (US);
Don Greenberg, New York City, NY (US);
Tanvi Pradeep Gujarati, San Jose, CA (US);
Sarah Mostame, Scarsdale, NY (US);
Sumathy Raman, Annandale, NJ (US);
Dimitar Vasilev Trenev, Sleepy Hollow, NY (US);
INTERNATIONAL BUSINESS MACHINES CORPORATION, Armonk, NY (US);
EXXON MOBIL RESEARCH AND ENGINEERING COMPANY, Annandale, NJ (US);
Abstract
Techniques regarding determining thermodynamic observables of a chemical system are provided. For example, one or more embodiments described herein can include a system, which can comprise a memory that can store computer executable components. The system can also include a processor, operably coupled to the memory, and that can execute the computer executable components stored in the memory. The computer executable components can include a potential energy component that can fit a potential energy function to a computed potential energy surface of a molecule. The computer executable components can also include a vibrational mode component that can compute an intramolecular vibrational mode of the molecule based on the potential energy surface fitted with the potential energy function. Also, the computer executable components can include a partition component that can compute a partition function based on the intramolecular vibrational mode.