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michelsen tp-flash: if we don't know the default eq and vle fails, tr…
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…y lle
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@longemen3000
longemen3000 committed Jun 10, 2024
1 parent f598922 commit 1027a63
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Showing 4 changed files with 38 additions and 74 deletions.
19 changes: 14 additions & 5 deletions src/methods/property_solvers/multicomponent/tp_flash/Michelsentp_flash.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -45,7 +45,7 @@ end

numphases(::MichelsenTPFlash) = 2

function MichelsenTPFlash(;equilibrium = :vle,
function MichelsenTPFlash(;equilibrium = :unknown,
K0 = nothing,
x0 = nothing,
y0 = nothing,
Expand All @@ -56,7 +56,7 @@ function MichelsenTPFlash(;equilibrium = :vle,
second_order = false,
noncondensables = nothing,
nonvolatiles = nothing)
!(is_vle(equilibrium) | is_lle(equilibrium)) && throw(error("invalid equilibrium specification for MichelsenTPFlash"))
!(is_vle(equilibrium) | is_lle(equilibrium) | (equilibrium == :unknown)) && throw(error("invalid equilibrium specification for MichelsenTPFlash"))
if K0 == x0 == y0 === v0 == nothing #nothing specified
#is_lle(equilibrium)
T = Nothing
Expand Down Expand Up @@ -128,7 +128,7 @@ function tp_flash_michelsen(model::EoSModel, p, T, z; equilibrium=:vle, K0=nothi
z = z_full[z_nonzero]
end

if is_vle(equilibrium)
if is_vle(equilibrium) || (equilibrium == :unknown)
phasex = :liquid
phasey = :vapor
elseif is_lle(equilibrium)
Expand Down Expand Up @@ -180,6 +180,8 @@ function tp_flash_michelsen(model::EoSModel, p, T, z; equilibrium=:vle, K0=nothi
# Computing the initial guess for the K vector
x = similar(z)
y = similar(z)
x .= z
y .= z
if !isnothing(K0)
K = 1. * K0
lnK = log.(K)
Expand All @@ -189,9 +191,17 @@ function tp_flash_michelsen(model::EoSModel, p, T, z; equilibrium=:vle, K0=nothi
lnK = log.(x ./ y)
lnK,volx,voly,_ = update_K!(lnK,model,p,T,x,y,volx,voly,phasex,phasey,nothing,inx,iny)
K = exp.(lnK)
elseif is_vle(equilibrium)
elseif is_vle(equilibrium) || (equilibrium == :unknown)
# Wilson Correlation for K
K = tp_flash_K0(model,p,T)
#if we can't predict K, we use lle
if equilibrium == :unknown
Kmin,Kmax = extrema(K)

if Kmin >= 1 || Kmax <= 1
K = K0_lle_init(model,p,T,z)
end
end
lnK = log.(K)
# volx,voly = NaN*_1,NaN*_1
else
Expand Down Expand Up @@ -315,7 +325,6 @@ function tp_flash_michelsen(model::EoSModel, p, T, z; equilibrium=:vle, K0=nothi
x = index_expansion(x,z_nonzero)
y = index_expansion(y,z_nonzero)
end

return x, y, β, (vx,vy)
end

Expand Down
2 changes: 1 addition & 1 deletion src/methods/property_solvers/multicomponent/tp_flash/RachfordRicetp_flash.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -44,7 +44,7 @@ function index_reduction(m::RRTPFlash,idx::AbstractVector)
return RRTPFlash{eltype(m)}(equilibrium,K0,x0,y0,v0,K_tol,max_iters,nacc,noncondensables,nonvolatiles)
end

function RRTPFlash(;equilibrium = :vle,
function RRTPFlash(;equilibrium = :unknown,
K0 = nothing,
x0 = nothing,
y0 = nothing,
Expand Down
12 changes: 10 additions & 2 deletions src/methods/property_solvers/multicomponent/tp_flash/electrolyte_flash.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,7 @@ function tp_flash_michelsen(model::ElectrolyteModel, p, T, z; equilibrium=:vle,
z = z_full[z_nonzero]
end

if is_vle(equilibrium)
if is_vle(equilibrium) || (equilibrium == :unknown)
phasex = :liquid
phasey = :vapor
append!(non_iny_list,ions)
Expand Down Expand Up @@ -75,9 +75,17 @@ function tp_flash_michelsen(model::ElectrolyteModel, p, T, z; equilibrium=:vle,
lnK = log.(x ./ y)
lnK,volx,voly,_ = update_K!(lnK,model,p,T,x,y,volx,voly,phasex,phasey,nothing,inx,iny)
K = exp.(lnK)
elseif is_vle(equilibrium)
elseif is_vle(equilibrium) || (equilibrium == :unknown)
# Wilson Correlation for K
K = tp_flash_K0(model,p,T)
#if we can't predict K, we use lle
if equilibrium == :unknown
Kmin,Kmax = extrema(K)

if Kmin > 1 || Kmax < 1
K = K0_lle_init(model,p,T,z)
end
end
lnK = log.(K)
# volx,voly = NaN*_1,NaN*_1
else
Expand Down
79 changes: 13 additions & 66 deletions src/methods/tpd.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -657,74 +657,21 @@ function K0_lle_act_coefficient(model::ActivityModel,p,T,z,μ_pure)
end

function K0_lle_init(model::EoSModel, p, T, z)
nc = length(model)
z_test = __z_test(z)
ntest = length(@view(z_test[1,:]))
μ_pure = K0_lle_init_cache(model::EoSModel,p,T)
γ1 = K0_lle_act_coefficient(model,p,T,@view(z_test[1,:]),μ_pure)
γ = fill(γ1,1)
for i in 2:ntest
push!(γ,K0_lle_act_coefficient(model,p,T,@view(z_test[i,:]),μ_pure))
end
γ2 = γ
_0 = zero(eltype(γ1))
err = Inf*one(_0)
i_min = 0
j_min = 0
ϕi = similar(γ1)
for i in 1:ntest
z_test_i = @view(z_test[i,:])
γi = γ[i]
for j in i+1:ntest
z_test_j = @view(z_test[j,:])
γj = γ[i]
ϕ = _0
ϕi_finite = 0
for k in 1:length(model)
ϕik = (z_test_i[k] - z[k])/(z_test_i[k] - z_test_j[k])
ϕi[k] = ϕik
if isfinite(ϕik)
ϕi_finite += 1
ϕ += ϕik
end
end
ϕ = ϕ/ϕi_finite

err_ij = _0
for k in 1:length(model)
zi,zj = z_test_i[k],z_test_j[k]
logγᵢzᵢ = log(γi[k] * zi)
logγⱼzⱼ = log(γj[k] * zj)
err_ij += logγᵢzᵢ
err_ij -= logγⱼzⱼ
err_ij += logγᵢzᵢ*(ϕ*zi + (1 - ϕ)*zj - z[k])
end
#err_ij = sum(log.(γ[i].*z_test[i,:]) .-log.(γ[j].*z_test[j,:])+log.(γ[i].*z_test[i,:]).*(ϕ*z_test[i,:]+(1-ϕ)*z_test[j,:].-z))
if err_ij < err
err = err_ij
i_min,j_min = i,j
end
comps,tpds,_,_ = tpd(model,p,T,z,lle = true, strategy = :pure, break_first = true)
if length(comps) == 1
w = comps[1]
β = one(eltype(w))
for i in 1:length(z)
β = min(β,z[i]/w[i])
end
β = 0.5*β
w2 = (z .- β .*w)/(1 .- β)
w2 ./= sum(w2)
K = w ./ w2
else
K = ones(eltype(eltype(comps)),length(z))
end

K0 = γ[i_min]./ γ[j_min]

#=
#extra step, reduce magnitudes if we aren't in a single phase
g0 = dot(z, K0) - 1.
g1 = 1. - sum(zi/Ki for (zi,Ki) in zip(z,K0))
if g0 < 0 && g1 <= 0 #we need to correct the value of g0
g0i = z .* K0
kz,idx = findmax(g0i)
#the maximum K value is too great
elseif g1 > 0 && g0 >= 0 #we need to correct the value of g1
g1i = z ./ K0
else #bail out here?
end =#
return K0
return K
end

export tpd

2 comments on commit 1027a63

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Registration pull request created: JuliaRegistries/General/108617

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## Breaking changes

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