Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

MultiPhase TP-Flash #272

Merged
merged 92 commits into from
Jun 3, 2024
Merged

MultiPhase TP-Flash #272

merged 92 commits into from
Jun 3, 2024

Conversation

longemen3000
Copy link
Member

this PR adds a new multiphase tp-flash.
it is based on the michelsen multiphase method (tpd + RR + gibbs minimization) with some modifications, listed below:

  • the RR calculation of phase fractions was based on a paper by Okuno et al. (2010), it has a good definition of a guarded newton step that allows easy convergence.
  • the gibbs minimization was done in lnK-β-v space (volume solver) instead of mole numbers.
  • the creation of new phases is done by using the result of the stability calculation to create a new phase, instead of using wilson k values. if we don't have critical points, this is faster.

This PR also speeds up tpd significantly, to the point it is safe to call it multiple times.
supercedes #108

longemen3000 and others added 30 commits April 16, 2024 21:15
@longemen3000
CPA, if Pc is missing, default to original crit_pure
e60ba12
@longemen3000
fix @sum macro
dca0dcb
@longemen3000 @lucpaoli
port Multiphase preliminary work to new branch
f5b81ec 
Co-authored-by: lucpaoli <luc@lucpaoli.com>
@longemen3000 @pw0908
port Anderson solver
26df1bb 
Co-authored-by: pw0908 <pierre.walker17@imperial.ac.uk>
@longemen3000
use caches for fugacity coefficient methods
52ce650
@longemen3000
use fug caches fug bubbledew
6992b02
@longemen3000
optimizations for fug methods
119941d
@longemen3000
typo in anderson + add return_last option
8dd8d90
@longemen3000
typo in optimize method
e096249
@longemen3000
rework tpd
8a24bc2
@longemen3000
rework stability.jl
677c217
@longemen3000
update volume.jl to use stability functions
4780bf2
@longemen3000
add generic method for PTFlashWrapper
4093e57
@longemen3000
typo in tpd test: α not scaled when calculating tpd-min
7f60f02
@longemen3000
more changes to tpd
18ee353
@longemen3000
modifications to initial point on tp_flash
723ad05
@longemen3000
missing kw argument in lnphi
bbaaf07
@longemen3000
use static solver if available
f34e91d
@longemen3000
new solvers and utility functions
cc66f17
@longemen3000
COSMOSAC: use viewn
c6d29ed
@longemen3000
typo in static solve
fae2815
@longemen3000
initial commit on multiphase
f2c4438
@longemen3000
multiphase (RR) flash convergence
fab2d85
@longemen3000
whitespace
d697576
@longemen3000
store eq in TPFlashWrapper
b0877ac
@longemen3000
adapt all solvers to new structure
c6ccb31
@longemen3000
define MultiPhaseTPFlash
3e53666
@longemen3000
make tp_flash work again
747a723
@longemen3000
modify viewn definition
45dd554
@longemen3000
typo in only_fgh!
6bd5980
@longemen3000
CPA: precalculate g in association
4d82bca
@longemen3000
database: when using namedtuple userlocations, copy the input vectors
22a1ae5
@longemen3000
PCSAFT: omit calculations when bondvol[i,j][a,b] == 0
ec4e69e
@longemen3000
compressed4dmatrix: add a method for getindex(x,i::Int)
780d5a7
@longemen3000
association: use COSMOSAC acceleration (strategy 3) for ss iterations…
1b28faf 
…, unify strategies for elliot_runtime
@longemen3000
typo in CPA
515b923
@longemen3000
association: only use COSMOSAC update when dx_proposed < min(xin-xout)
70a06c1
@longemen3000
revert optimization in assoc
cfa9839
@longemen3000
CPA: another typo
3707d95
@longemen3000
CPA: yet another typo
ad2d23f
@longemen3000
GroupParam: support passing just a tuple (or pair) as input
b71e9fd
@longemen3000
SAFTgammaMie: minor optimizations
a70b47c
@longemen3000
stability fixes
0f8e97a
@longemen3000
association V2: use michelsen minimization + ASS, implicit AD for X i…
1c31c51 
…f needed.
@longemen3000
fix errors
cf41788
@longemen3000
don't parametrize LU, the types changed in julia 1.8
eb889c3
@longemen3000
CPA: missing ϵ_assoc
60c17c2
@longemen3000
sPCSAFT: optimized method that only calculates g_hs once in a_assoc
7625243
@longemen3000
disable one softSAFT test
a67410f
@longemen3000
CPA: rename b to b_cubic
b42fcee
@longemen3000
Merge branch 'master' of https://github.com/ClapeyronThermo/Clapeyron.jl
4e72303 
 into luc-tp
@longemen3000
CPA: remove additional divition by N_A
8cc4794
@longemen3000
typo in x0_lle_init
caa565e
@longemen3000
compats
dbf7c22
@longemen3000
add identify_phase function, some michelsen suggestions in tpd and mu…
0976fca 
…ltiphase flash
@longemen3000
revert use of fug ss solver, put behind ss flag
be094f9
@longemen3000
typo in PCPSAFT database
668ea42
pw0908
pw0908 reviewed Jun 3, 2024
View reviewed changes
Project.toml
@@ -57,6 +57,7 @@ ForwardDiff = "^0.10"
JSON3 = "1"
LinearAlgebra = "1"
LogExpFunctions = "^0.3.24"
Metaheuristics = "2, 3"
Copy link
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Wait, why did we add Metaheuristics as a dependency?

Copy link
Member Author

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

It is just as compat, it only applies when the extension is loaded

@longemen3000 longemen3000 merged commit 6096b04 into master Jun 3, 2024
18 of 22 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@pw0908 pw0908 pw0908 approved these changes

Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.

None yet
2 participants
@longemen3000 @pw0908