JOHN BEVERLEY Thermodynamic Equilibrium Ontology (TEO)

Thermodynamics Equilibrium Ontology: Scope Thermodynamics is the study of energy transfer within and through a system. Divided into: CClassical Thermodynamics – macroscopic behavior SStatistical Thermodynamics – microscopic behavior Focus here on classical thermodynamics systems. Specifically: Thermodynamic Equilibrium with the goal of implementation into existing BFO related chemical ontologies as extension or complement.

Thermodynamic Systems A Thermodynamic System is simply a quantity of matter or region of space chosen for study.  The region outside the system is the Surroundings  The system is demarcated from the Surroundings by a System Boundary

Major Classes Thermodynamic System: An object of arbitrary space currently under inspection Thermodynamic Property: A quality inhering in thermodynamic system that does not solely determine the global properties of the system Thermodynamic System Disposition: A Thermodynamic System has the disposition to reach equilibrium when combined Thermodynamic Properties are held constant. Thermodynamic Reaction: Process dependent on thermodynamic system leading to an increase or decrease in the energy of the system

Further Down the Rabbit Hole Thermodynamic Property subclasses: Extensive Property Intensive Property Each has Data Property relating Thermodynamic System and value range, i.e. real, integer

Thermodynamic System Composed of subclasses: Isolated, Closed, Open Defined in terms of Data Properties. For instance, Closed Systems have associated Free Energy values, but not Mass values

Thermodynamic System Disposition Equilibrium is defined as a System disposition which obtains under various conditions. Example: Thermal Equilibrium is a state in which Temperature is spatially and temporally uniform.

Thermodynamic Reactions Inhere in Thermodynamic Systems and take values associated with Extensive and Intensive Properties. Example: Thermal Reaction has Gibbs Free Energy value: positiveInteger or negativeInteger

True Path Test Gibbs Free Energy is type of Free Energy is an Extensive Property is a Thermodynamic Property is a Thermodynamic System Quality is a quality, is a, etc.

Existing Ontology: Dumontier Dumontier Labs has developed several BFO Chemistry and Physics related ontologies with the purpose of understanding how systems respond to chemical agents. Include various chemical and physical reactions but lack specification of underlying thermodynamic system. Rather than include equilibrium, Dumontier includes Data Property: ‘Begins’ ‘Ends’ to indicate temporal entity beginning and end respectively.

Comparison with Dumontier The Thermodynamic Equilibrium Ontology includes Thermodynamic System specification Various equilibria (chemical, mechanical, and thermal) mark beginning and ending of reactions in Thermodynamic Systems Dumontier’s design includes isolated classes, unused relations, multiple inheritance with Periodic Groups, and outdated element names

Long Way to Go The Thermodynamic Equilibrium Ontology focuses on an data-inundated area of scientific inquiry. Thermodynamic Properties for various molecules are often studied under static conditions and data recorded for various combinations. Chemical, Mechanical, and Thermal Equilibria are the foundation for organizing this research from an ontological view.

Future Prospects Including a process to determined Phase States within Systems given specified variables (Temperature, Pressure, Volume, etc.) for specific molecular systems Including a process to determine chemical equilibrium rates for various molecular combinations within a System given specified variables

Q and A Any Questions?