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Elements

AuChimiste.add_element — Function
add_element(
    symbol::String,
    name::String,
    number::Int64,
    mass::Float64;
    verbose = true
)

Create chemical element name with associated symbol and atomic number. The value of atomic mass is given in grams per mole.

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AuChimiste.add_isotope — Function
add_isotope(
    symbol::String,
    mass::Float64;
    name = nothing,
    verbose = true
)

Create isotope of element symbol with provided mass in grams per mole. If isothope is known by a specific name then use it instead of a name-mass naming scheme.

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AuChimiste.element — Function
element(e::Int64)
element(e::Union{String,Symbol})

Element data from symbol or number.

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AuChimiste.AtomicData — Type

Represents a chemical element.

Fields

  • symbol::String: Element symbol in periodic table.

  • name::String: Element name in periodic table.

  • number::Int64: Element number in atomic units.

  • mass::Float64: Element atomic mass [kg/kmol].

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Components

AuChimiste.ChemicalComponent — Type

Represents a chemical component.

Fields

  • elements::Vector{Symbol}: Array of component symbols.

  • coefficients::Vector{Float64}: Array of stoichiometric coefficients.

  • mole_fractions::Vector{Float64}: Array of elemental mole fractions.

  • mass_fractions::Vector{Float64}: Array of elemental mass fractions.

  • molar_mass::Float64: Molar mass of corresponding stoichiometry.

  • charge::Number: Global charge of component.

Notes

  • This structure is not intended to be called as a constructor, safe use of its features require using component construction in combination with a composition specification.

  • The array of elements is unsorted when construction is performed through component but may get rearranged when composing new chemical components through supported algebra.

  • Care must be taken when using molar_mass because it is given for the associated coefficients. That is always the expected behavior for molecular components but might not be the case in other applications (solids, solutions) when the mean molecular mass may be required.

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AuChimiste.ComponentQuantity — Type

Represents a quantity of component.

Fields

  • mass::Float64: Mass of component in arbitrary units.

  • composition::AuChimiste.ChemicalComponent: Elemental composition of component.

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AuChimiste.component — Function
component(spec; kw...)
component(c::Composition{Stoichiometry}, charge)
component(c::Composition{MoleProportion}, charge)
component(c::Composition{MassProportion}, charge)
component(c::Dict, charge)

Compile component from given composition specification. This function is a wrapper eliminating the need of calling stoichiometry, mole_proportions or mass_proportions directly. The value of spec must be the symbol representing one of their names.

Note: the overload supporting a dictionary input is intended only for parsing database species data; its direct use is discouraged.

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AuChimiste.mole_proportions — Function
mole_proportions(; scale = nothing, kw...)

Create composition based on relative molar proportions. The main different w.r.t. stoichiometry is the presence of a scaling factor to correct stoichiometry representation of the given composition.

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AuChimiste.mass_proportions — Function
mass_proportions(; scale = nothing, kw...)

Create composition based on relative molar proportions. This is essentially the same thing as mole_proportions but in this case the element keywords are interpreted as being the mass proportions ofa associated elements.

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AuChimiste.quantity — Function
quantity(c::ChemicalComponent, mass::Float64)
quantity(spec::Symbol, mass::Float64; kw...)

Creates a quantity of chemical component. It may be explicit, i.e. by providing directly a ChemicalComponent, or implicit, that means, by creating a component directly from its chemical composition and specification method (wrapping component).

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The following are not exported but is worth the end-user to known them:

AuChimiste.CompositionTypes — Type

Provides specification of allowed chemical composition types, which are used to declare compositions in terms of one of the following specification methods:

  • Stoichiometry: stoichiometric coefficients
  • MoleProportion: molar proportions of elements
  • MassProportion: mass proportions of elements
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AuChimiste.Composition — Type

Creates a typed composition specification for later construction of chemical component with component. Generally the end-user is not expected to use this structure directly, wrappers being provided by the available composition types through functions stoichiometry, mole_proportions, and mass_proportions.

Fields

  • data::NamedTuple: Tuple of elements and their amounts.

  • scale::Pair{Symbol, <:Number}: Scaler element and coefficient for construction of component.

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Interfaces

The following interfaces are provided as a centralization of names for the package. Generally these functions will take an object with the type for which they implement the quantity associated with their name, and other relevant parameters, such as temperature, pressure, and/or an array of mass fractions. In all cases values are expected to be returned in SI units, as documented by each function.

AuChimiste.molar_mass — Function
molar_mass(args...; kwargs...)

Evaluation of the molar mass of a substance. Its return value must be in $kg\cdotp{}mol^{-3}$.

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AuChimiste.density — Function
density(args...; kwargs...)

Evaluation of the density of a substance. Its return value must be in $kg\cdotp{}m^{-3}$.

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AuChimiste.specific_heat — Function
specific_heat(args...; kwargs...)

Evaluation of the specific heat of a substance. Its return value must be in $J\cdotp{}kg^{-1}\cdotp{}K^{-1}$.

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AuChimiste.enthalpy — Function
enthalpy(args...; kwargs...)

Evaluation of the enthalpy of a substance. Its return value must be in $J\cdotp{}kg^{-1}$.

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AuChimiste.entropy — Function
entropy(args...; kwargs...)

Evaluation of the entropy of a substance. Its return value must be in $J\cdotp{}K^{-1}$.

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AuChimiste.thermal_conductivity — Function
thermal_conductivity(args...; kwargs...)

Evaluation of the thermal conductivity of a substance. Its return value must be in $W\cdotp{}m^{-1}\cdotp{}K^{-1}$.

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AuChimiste.viscosity — Function
viscosity(args...; kwargs...)

Evaluation of the viscosity of a substance. Its return value must be in $Pa\cdotp{}s$.

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Reactors

Combustion

Physical Chemistry

Thermodynamics

AuChimiste.ThermoData — Type

Generic storage of thermodynamic data with arbitrary sizes. This structure is not associated to any specific thermodynamic model/representation.

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AuChimiste.ShomateThermo — Type

Stores data for Shomate parametrization with N temperature ranges. Model equations are based in the ideas of Shomate [9].

Note: Shomate data provided in literature is often found in JANAF tables which report values on a per mole basis.

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AuChimiste.MaierKelleyThermo — Type

Stores data for Maier-Kelley parametrization with N temperature ranges. Model equations are based in the ideas of Maier and Kelley [10].

Note: Maier-Kelley data provided in literature is often provided in calorie per mole units; convert to joules before providing it here!

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Hardcoded

AuChimiste.MujumdarFlueProperties — Type

Provides properties for flue gases as proposed by [5] for the simulation of rotary kilns. These properties are provided for benchmarking against reference model only and are not recommended to be used in simulations as they are known not to be very accurate and do not account for composition dependency. This type implements the traits of specific_heat, thermal_conductivity, and viscosity.

Thermal conductivity is extracted from [11]. The other properties are tracked back to [12]. Although the later also provides a model for thermal conductivity, it is not used by the authors of [5], probably due to its linear dependency on the temperature.

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AuChimiste.specific_heat — Method
specific_heat(::LawnHfoProperties, T, S)

Heavy fuel-oil specific heat estimation in terms of relative density $S$ as provided by Cragoe (1929). Temperature supplied in kelvin.

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AuChimiste.enthalpy_net_bs2869 — Function
enthalpy_net_bs2869(; rho, pct_water, pct_ash, pct_sulphur)
enthalpy_net_bs2869(rho, x, y, s)

Heavy fuel-oil net energy capacity accordinto to BS2869:1983. Value is computed in [MJ/kg].

For the key-word interface (recommended) parameters are given as:

  • rho: HFO density at 15 °C, [kg/m³].
  • pct_water: Mass percentage of water, [%].
  • pct_ash: Mass percentage of ashes, [%].
  • pct_sulphur: Mass percentage of sulphur, [%].

For the positional interface (internal) parameters are given as:

  • rho: HFO density at 15 °C, [kg/L].
  • x: Mass fraction of water.
  • y: Mass fraction of ashes.
  • s: Mass fraction of sulphur.
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Database parsing

Constants

Exception types

Exception types are not exported as they are not intended for other purposes than handling errors inside AuChimiste. The documentation below is provided so that the end-user can better understand their occurrence for debugging their own code or reporting bugs: