Cement Species

The manipulation of chemical formulas can also be done in cement notation. CemSpecies is a composite type similar to Species.

struct Species{T<:Number} <: AbstractSpecies
    name::String
    symbol::String
    formula::Formula{T}
    aggregate_state::AggregateState
    class::Class
    properties::OrderedDict{Symbol,PropertyType}
end

CemSpecies construction

Here are several example of CemSpecies construction:

C3S = CemSpecies("C3S"; name="Alite", symbol="C₃S", aggregate_state=AS_CRYSTAL, class=SC_COMPONENT)
C2S = CemSpecies("C₂S"; name="Belite", symbol="C₂S", aggregate_state=AS_CRYSTAL, class=SC_COMPONENT)
C3A = CemSpecies("C3A"; name="Aluminate", symbol="C₃A", aggregate_state=AS_CRYSTAL, class=SC_COMPONENT)
C4AF = CemSpecies(Dict(:C => 4, :A => 1, :F => 1); name="Ferrite", symbol="C₄AF")

CemSpecies{Int64, Int64}
           name: Ferrite
         symbol: C₄AF
     cemformula: C4AF ◆ C₄AF
         oxides: F => 1, A => 1, C => 4
        formula: Ca4Al2Fe2O10 ◆ Ca₄Al₂Fe₂O₁₀
          atoms: Fe => 2, O => 10, Al => 2, Ca => 4
         charge: 0
aggregate_state: AS_UNDEF
          class: SC_UNDEF
     properties: M = 0.48595507663206433 kg mol⁻¹

Warning

Not every molecule can be used to build a cement species. It is necessary for this molecule to decompose into a combination of the oxides present in the manufacturers' cement sheet (e.g. $CaO$, $SiO_2$, $Fe_2O_3$, $Al_2O_3$) and water. Thus, the following code will return an error.

CemSpecies(Species("Ca(OH)"))

Numeric and Symbolic CemSpecies

The previous species were constructed from integer values of the number of chemical elements. However, other numerical value types are possible (as for formulas), such as fraction or Real values.

using ChemistryLab
ox = Dict(:C => 1.666667, :S => 1, :H => 2.1)
jennite = CemSpecies(ox)

CemSpecies{Real, Real}
           name: C₅//₃SH₂.₁
         symbol: C₅//₃SH₂.₁
     cemformula: C5//3SH2.1 ◆ C₅//₃SH₂.₁
         oxides: H => 2.1, S => 1, C => 1.666667
        formula: Ca5//3SiH21//5O5.76667 ◆ Ca₅//₃SiH₂₁//₅O₅.₇₆₆₆₇
          atoms: H => 21//5, O => 5.76667, Si => 1, Ca => 5//3
         charge: 0
aggregate_state: AS_UNDEF
          class: SC_UNDEF
     properties: M = 0.19137621993053117 kg mol⁻¹

Symbolic values are also allowed. In this case, you need to use the SymPy library:

using ChemistryLab
using SymPy
â, ĝ = symbols("â ĝ", real = true)
ox = Dict(:C => â, :S => one(Sym), :H => ĝ)
CSH = CemSpecies(ox)

The value of variables can be defined a posteriori.

jennite = CemSpecies(map(N, map(subs, cemformula(CSH), â => 1.666667, ĝ => 2.1)))

Remark

Conversion of coefficient types can also be done.

floatCSH = Species(convert(Float64, formula(numCSH)))

Conversion of Species to CemSpecies and vice versa

Convert species to cement notation and Unicode. Conversion can be done on simple species:

H2O = Species("H₂O")
cemH2O = CemSpecies(H2O)

CemSpecies{Int64, Int64}
           name: H₂O
         symbol: H₂O
     cemformula: H
         oxides: H => 1
        formula: H2O ◆ H₂O
          atoms: H => 2, O => 1
         charge: 0
aggregate_state: AS_UNDEF
          class: SC_UNDEF
     properties: M = 0.0180149999937744 kg mol⁻¹

C3S = CemSpecies("C3S"; name="Alite", symbol="C₃S", aggregate_state=AS_CRYSTAL, class=SC_COMPONENT)
spC3S = Species(C3S)

Species{Int64}
           name: Alite
         symbol: C₃S
        formula: Ca3SiO5 ◆ Ca₃SiO₅
          atoms: Ca => 3, O => 5, Si => 1
         charge: 0
aggregate_state: AS_CRYSTAL
          class: SC_COMPONENT
     properties: M = 0.2283139999210996 kg mol⁻¹

Or more complex one:

CSH = Species("(SiO2)1(CaO)1.666667(H2O)2.1")
jennite = CemSpecies(CSH)

CemSpecies{Real, Real}
           name: (SiO2)1(CaO)1.666667(H2O)2.1
         symbol: (SiO2)1(CaO)1.666667(H2O)2.1
     cemformula: C5//3SH2.1 ◆ C₅//₃SH₂.₁
         oxides: C => 5//3, S => 1, H => 2.1
        formula: Ca5//3SiH21//5O5.76667 ◆ Ca₅//₃SiH₂₁//₅O₅.₇₆₆₆₇
          atoms: Ca => 5//3, O => 5.76667, Si => 1, H => 21//5
         charge: 0
aggregate_state: AS_UNDEF
          class: SC_UNDEF
     properties: M = 0.1913762199305312 kg mol⁻¹