OntoKin is an ontology developed for representing chemical kinetic reaction mechanisms.
A relation from a reaction order to a reactant/product to which the order is applicable.
A relation between a surface reaction and the material that is involved in the reaction.
A relation between a gas-phase reaction and the gas-phase that is involved in the reaction.
A relation that identifies that a gas phase or material is contained in a reaction mechanism.
A relation between a site phase or bulk phase and a material in which they exist.
A relation between a chemical kinetic reaction mechanism and the language from which the mechanism is extracted (to represent this using OWL).
A relation that defines that a reaction has coefficients for an Arrhenius reaction rate model.
A relation that defines that a reaction has coefficients for a CHEB (Chebyshev) reaction rate model.
A relation that defines that a surface reaction has coefficients for a coverage-dependent reaction rate model.
A relation between a chemical kinetic reaction mechanism and the agent that created the mechanism.
A relation that defines that a species or molecular entity contains a chemical element.
A relation between an element and its metadata.
A relation that defines the number of atoms of a given element contained in a species or molecular entity.
A relation that defines that a reaction has coefficients for a fall-off reaction rate model.
A relation that defines that a reaction has coefficients for a Landau-Teller reaction rate model.
A relation that defines that a fall-off reaction rate model is defined in terms of a named third body.
A relation between a reference and a publication specification that can be a journal specification, a proceedings specification or a preprint specification.
A relation between a chemical reaction and its metadata.
A relation between a species that participates in a chemical reaction and the reaction order with respect to the species.
Connects a reaction mechanism to a reference that describes where the mechanism was published.
A relation that connects a coverage-dependent reaction rate model, sticking coefficient reaction rate model or third body efficiency to a species that participates in the (coverage-dependent, sticking coefficient or third body efficiency) model.
A relation between a species and its metadata.
A relation that defines that a surface reaction has coefficients for a sticking coefficient reaction rate model.
A relation between a species and its thermo(dynamic) data model.
A relation between a species that participates in a chemical reaction and the third body efficiency of the species in the reaction.
A relation between a species and its transport data model.
A relation that defines that a species participates as a reactant in a reaction. The relationship can also exist between a species that is a product (of the forward reaction) that participates in the reverse reaction.
A relation between a journal specification that describes the page number and volume, and the journal that describes its title and ISSN.
A relation that identifies the unique chemical species the OntoKin Species is referring to.
Describes the title and ISSN of a journal.
A process in which one or more substances, the reactants, are converted to one or more new and entirely different substances, the products. In chemistry, substances are either chemical elements or compounds. A chemical reaction rearranges the constituent atoms of the reactants to create different substances as products.
The ratio in which the reactants combine and the corresponding proportion of products participating in a chemical reaction are modelled using a stoichiometric coefficient.
Specifies the thermodynamic model used to calculate quantities such as heat capacity, enthalpy and entropy.
The coefficients used to evaluate the Arrhenius part of a reaction rate model.
A gas-phase reaction that is described by an Arrhenius law.
A solid phase that is contiguous with site phases and remote from the gas phase.
The coefficients used to evaluate the CHEB (Chebyshev) part of a reaction rate model.
A reaction that has a CHEB (Chebyshev) reaction rate model. The CHEB reaction rate model can be used to describe pressure-dependent reaction rates.
The coefficients used to evaluate the coverage-dependent part of a surface reaction rate model.
A number indicating the multiplicity of an element in a species.
The coefficients used to evaluate the fall-off part of a reaction rate model.
A reaction that has a fall-off reaction rate model. The fall-off model can be used to describe pressure-dependent reaction rates.
A chemical reaction that proceeds in the forward direction, so producing products from reactants.
A chemical reaction that occurs in the gas phase.
Specification of a journal describing the page number and volume.
The coefficients used to evaluate the Landau-Teller part of a reaction rate model.
A reaction that has a Landau-Teller reaction rate model.
A reaction that includes a Lindemann fall-off reaction rate model.
The structural phase�of matter in which the thermal mobility of molecules or atoms is comparable with the cohesiveness, having them connected but fluid in a mass [Wikitionary].
A substance that contains at least one site or bulk phase.
A representation language specialised for the codification of chemical kinetic reaction mechanisms.
The NASA polynomial parameterisation used to compute the reference-state thermodynamic properties of a species within a specified temperature range.
A reaction that has a PLOG reaction rate model. The PLOG reaction rate model can be used to describe pressure-dependent reaction rates.
A phase of a substance is a form of matter that is uniform throughout in chemical composition and state (i.e. a particular solid, liquid, or gas).
A reaction that includes a pressure-dependent reaction rate model.
A name-quantity pair that defines the name and corresponding stoichiometric coefficient of a chemical species or molecular entity participating in the reverse reaction.
Specification of a publication for describing its author(s), title, year of publication, journal or conference, publisher, etc.
The coefficients used to evaluate the reaction rate expression.
A name-quantity pair that defines the name and corresponding stoichiometric coefficient of a chemical species or molecular entity participating in the forward reaction.
A reaction mechanism refers to a set of elementary reactions with specific rate laws, for example to model the combustion of hydrogen.
The order of reaction with resepct to a species. The value of the reaction order for the species is exactly the same as its stoichometric coefficient in mass-action kinetics.
A note describing the journal, conference proceedings or preprint where a document was published.
A chemical reaction that proceeds in the reverse direction, so producing reactants from products.
A reaction that includes an SRI fall-off reaction rate model.
A phase that exists at the interface between the gas phase and a bulk phase.
The�structural�phase�of matter in which the�cohesive force�of matter is strong enough to keep the molecules or atoms in the given positions, restraining the�thermal mobility [Wikitionary].
An ensemble of chemically identical molecular entities (McNaught & Wilkinson, 1997).
The coefficients used to evaluate the sticking coefficient part of a surface reaction rate model.
A surface reaction that is described by a sticking coefficient rate model.
A surface reaction that has a coverage-dependent reaction rate model.
A chemical reaction that involves an adsorbed species or desorption of products into the gas phase, or adsorption of reactants from the gas phase onto the surface.
An efficiency that indicates the effectiveness of a species that acts as a third body in a pressure dependent reaction.
A gas-phase reaction that involves an inert third body. The third body is required to ensure conservation of both energy and momentum in a reaction in which two species react to form a single product.
Specifies the transport model used to calculate quantities such as viscosity, thermal conductivity and diffusion coefficients.
A reaction that includes a Troe fall-off reaction rate model.