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Class: Microkinetics

Microkinetic modelling — a mean-field kinetic approach that integrates

elementary reaction steps and their rate constants to predict catalytic

activity and selectivity under reaction conditions.

URI: coremeta4cat:Microkinetics

 classDiagram
    class Microkinetics
    click Microkinetics href "../../classes/Microkinetics/"
      SimulationMethod <|-- Microkinetics
        click SimulationMethod href "../../classes/SimulationMethod/"

      Microkinetics : activation_energy

      Microkinetics : description

      Microkinetics : has_pressure





        Microkinetics --> "* _recommended_" Pressure : has_pressure
        click Pressure href "../../classes/Pressure/"



      Microkinetics : has_temperature





        Microkinetics --> "* _recommended_" Temperature : has_temperature
        click Temperature href "../../classes/Temperature/"



      Microkinetics : rate_constants

      Microkinetics : rdf_type





        Microkinetics --> "0..1 _recommended_" DefinedTerm : rdf_type
        click DefinedTerm href "../../classes/DefinedTerm/"



      Microkinetics : solver_type

      Microkinetics : surface_coverage

      Microkinetics : title

      Microkinetics : type





        Microkinetics --> "0..1" DefinedTerm : type
        click DefinedTerm href "../../classes/DefinedTerm/"

Inheritance

Slots

Name Cardinality and Range Description Inheritance
rate_constants *
String		 Rate constants or Arrhenius parameters (pre-exponential factor and
activation energy) for each elementary step in the reaction network.		 direct
solver_type *
String
 Numerical solver used for the microkinetic rate equations (e.g. LSODA,
stiff ODE solver, steady-state Newton method).		 direct
has_temperature * recommended
Temperature
 The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. direct
has_pressure * recommended
Pressure		 The slot to provide data about the pressure of a MaterialEntity or an Activity, whereas the Pressure of an Activity is ontologically a quality borne by the material entities participating in the Activity. direct
surface_coverage *
Float		 Surface coverage of adsorbed species (fraction of surface sites occupied). direct
activation_energy *
Float		 Activation energy for each elementary step in the reaction mechanism. direct
title 0..1
String		 This slot is described in more detail within the class in which it is used. Plan
description 0..1
String		 This slot is described in more detail within the class in which it is used. Plan
type 0..1
DefinedTerm		 This slot is described in more detail within the class in which it is used. ClassifierMixin
rdf_type 0..1 recommended
DefinedTerm		 The slot to specify the ontology class that is instantiated by an entity. ClassifierMixin

Identifier and Mapping Information

Schema Source

Mappings

Mapping Type Mapped Value
self coremeta4cat:Microkinetics
native coremeta4cat:Microkinetics

LinkML Source

Direct

name: Microkinetics
description: 'Microkinetic modelling — a mean-field kinetic approach that integrates

  elementary reaction steps and their rate constants to predict catalytic

  activity and selectivity under reaction conditions.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: SimulationMethod
slots:
- rate_constants
- solver_type
- has_temperature
- has_pressure
- surface_coverage
- activation_energy
class_uri: coremeta4cat:Microkinetics

Induced

name: Microkinetics
description: 'Microkinetic modelling — a mean-field kinetic approach that integrates

  elementary reaction steps and their rate constants to predict catalytic

  activity and selectivity under reaction conditions.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: SimulationMethod
attributes:
  rate_constants:
    name: rate_constants
    description: 'Rate constants or Arrhenius parameters (pre-exponential factor and

      activation energy) for each elementary step in the reaction network.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: NCIT:C94967
    alias: rate_constants
    owner: Microkinetics
    domain_of:
    - Microkinetics
    range: string
    multivalued: true
  solver_type:
    name: solver_type
    description: 'Numerical solver used for the microkinetic rate equations (e.g.
      LSODA,

      stiff ODE solver, steady-state Newton method).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:solver_type
    alias: solver_type
    owner: Microkinetics
    domain_of:
    - Microkinetics
    range: string
    multivalued: true
  has_temperature:
    name: has_temperature
    description: The slot to provide the Temperature of a MaterialEntity or an Activity,
      whereas the temperature of the Activity is ontologically rooted in the temperature
      of the material entities that participate in the Activity.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_quantitative_attribute
    slot_uri: SIO:000008
    alias: has_temperature
    owner: Microkinetics
    domain_of:
    - SonochemicalSynthesis
    - PhotoluminescenceMixin
    - ElectrochemistryMixin
    - PowderXRD
    - SingleCrystalXRD
    - XRayAbsorptionSpectroscopy
    - InfraredSpectroscopy
    - DRIFTS
    - RamanSpectroscopy
    - NMRSpectroscopy
    - DynamicLightScattering
    - SizeExclusionChromatography
    - HighPerformanceLiquidChromatographyMassSpectrometry
    - MaterialisticMixin
    - ChemicalReaction
    - Microkinetics
    - MonteCarlo
    - AqueousStability
    range: Temperature
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_pressure:
    name: has_pressure
    description: The slot to provide data about the pressure of a MaterialEntity or
      an Activity, whereas the Pressure of an Activity is ontologically a quality
      borne by the material entities participating in the Activity.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_quantitative_attribute
    slot_uri: SIO:000008
    alias: has_pressure
    owner: Microkinetics
    domain_of:
    - MaterialisticMixin
    - ChemicalReaction
    - Microkinetics
    range: Pressure
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  surface_coverage:
    name: surface_coverage
    description: Surface coverage of adsorbed species (fraction of surface sites occupied).
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:surface_coverage
    alias: surface_coverage
    owner: Microkinetics
    domain_of:
    - Microkinetics
    range: float
    multivalued: true
  activation_energy:
    name: activation_energy
    description: Activation energy for each elementary step in the reaction mechanism.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:activation_energy
    alias: activation_energy
    owner: Microkinetics
    domain_of:
    - Microkinetics
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  title:
    name: title
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: Microkinetics
    domain_of:
    - QuantitativeRange
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - DefinedTerm
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  description:
    name: description
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:description
    alias: description
    owner: Microkinetics
    domain_of:
    - QuantitativeRange
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  type:
    name: type
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:type
    alias: type
    owner: Microkinetics
    domain_of:
    - Agent
    - ClassifierMixin
    - Dataset
    - LicenseDocument
    range: DefinedTerm
    inlined: true
  rdf_type:
    name: rdf_type
    description: The slot to specify the ontology class that is instantiated by an
      entity.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: Microkinetics
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:Microkinetics