CFD modeling of precipitation of nanoparticles in Confined Impinging Jet Reactors

Transcription

1 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference, 9-4 June 005, Barga, Ialy CFD modelng of recaon of nanoarcles n Confned Imngng Je Reacors Y. S. de Gelcour, D. L. Marchso, A. A. Barres, M. Vann & G. Bald D. Scenza de Maeral e Ingegnera Chmca Polecnco d Torno

2 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Movaon and goals Organc acves are ofen dsersed n olymer srucures formng nano-sheres and nano-casules The man advanages of hese arculae sysems are: Possbly of release of acves nsoluble n waer Conrolled drug-delvery Passve and acve argeng Increased lfeme n bloodsream The olymer usually has o be hydrohlc, fleble and non-onc

3 Movaon and goals Very ofen bloc co-olymers are used: oly(mepegca-co-hdca) oly (mehoyolyehyleneglycole cyanoacrylae co headecyl cyanoacrylae) HDCA chans (hydrohobc) are nsered n he organc acve core PEG chans (hydrohylc) are orened owards he waer hase, formng a fleble roecve layer ha reduces he absoron of lasmac roens CN CN CN C (CH C)m CH C CO CO CO O O O CH CH (CH ) 3 O O n CH 3 OCH 3 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy

4 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Prearaon Nano-arcles are roduced by recaon (solven dslacemen)

5 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Effec of mng Mng conrols nucleaon, molecular growh (and aggregaon) raes and herefore conrols he arcle sze dsrbuon Mng (and coheson forces) conrol he mass rao of organc acve/olymer n each arcle Generally seang good roduc qualy s obaned wh very hgh mng raes

6 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Am of hs wor Desgn, omzaon and scale-u of a connuous rocess o roduce sgnfcan amouns of arcles wh a ceran sze range ( 00 nm) and wh a secfc acve-o-olymer rao CFD s used o smulae he recaon rocess and s neracon wh urbulen mng Reacor confguraon: confned mngng je reacor (CIJR) Reacng sysems: arallel reacon scheme barum sulhae recaon Real sysem: aceone-peg-doorubcne + waer

7 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Confned Imngng Je Reacor The flow regmes n he reacor are characerzed by he je Reynolds number In hs wor we nvesgaed 300<Re<3000 for dmm/d4.76 mm Flow feld smulaons were run wh LES and RANS aroaches n Fluen 6.. Dfferen hree dmensonal unsrucured grds were esed n order o fnd a grd ndeenden soluon LES: 500,000 cells for he full geomery RANS: 00,000 cells (wh fner resoluon near he walls)

8 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Large Eddy Smulaon Fluen: bo fler wh bandwdh equal o he cell sze U + U U j j U ν ρ τ r j j The resdual sresses are closed by usng he Smagornsy model r flered Sran rae τ ν S j j ν r r ( C ) S C S s Ne ses: mlemenaon of a dynamc SGS model Cluser: 6 Xeon b-rocessors 400 (MHz)

9 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Large Eddy Smulaon Lamnar nle condons (arabolc rofle) Insananeous velocy magnude for Re 704 and Re696

10 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Large Eddy Smulaon Velocy magnude for Re3000

11 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy RANS Dfferen urbulence models have been esed: -ε, RNG -ε, relzable -ε, -ω, RSM Dfferen near wall reamens have been esed: sandard wall funcon, non-equlbrum wall funcon, enhanced wall reamen Resuls show ha RSM wh enhanced wall reamen gves he bes agreemen wh me-averaged LES veloces Furher analyss needs eermenal daa or DNS daa (Alfredo Solda, Unversy of Udne)

12 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Se : Parallel chemcal reacon In order o es mng effcency n he confned mngng je reacor a arallel reacon has been used A + B R A + C S + The sysem can be descrbed wh mure fracon and rogress reacon varables A B+C c c c c c c A Ao B Bo C Co Y s ( A) ( ) s Y ( s ) Y s s c c Ao Ao cbo + c cco + c Bo Co

13 Se : Parallel chemcal reacon Mcro-mng s modeled wh he DQMOM-IEM model Funconal form of he Probably Densy Funcon: where weghs w α and weghed abscssas w α α are calculaed by solvng her corresondng ransor equaons and forcng he momens of he PDF o be correcly redced Wh wo nodes (N) Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy ( ) ( ) ( ) [ ] f N,,, ; α α α δ ( ) ( ) ( ) ( ) ,,,, m m m m

14 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Se : Parallel chemcal reacon B+C Mure fracon A B+C Mure fracon varance A

15 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Se : Parallel chemcal reacon Comarson beween DQMOM-IEM and bea-pdf for he mure fracon PDF

16 Se : Parallel chemcal reacon Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Transor equaons for weghs and weghed abscssas ( ) ( ) ( ) ( ) ( ) ( ) 0 c c γ u u + + Γ + Γ + Γ + Γ + ε γ C φ Γ c Γ c

17 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Se : Parallel chemcal reacon The reacng sysem s descrbed by ransor equaons for: Y, Y, and algebrac equaons for: 0.4 Y, Y, Selecvy of he second reacon o mcromng lm X γ C φ ε Cφ/

18 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Se : Parallel chemcal reacon Comarson wh eermenal daa from Johnson & Prud homme (003) for he CIJR X C φ C φ Re C φ f ( ) Re R.O. Fo & Y. Lu (005) AIChE J.

19 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Se : barum sulhae recaon Dfferen je Reynolds numbers (80<Re<500) Dfferen reacan concenraon (Ba ++, SO 4 ) Dfferen reacan concenraon rao (Ba ++ /SO 4 ) Ba ++ + SO 4 BaSO 4 The reacon s very fas and mng sensve Relevan henomena nvolved: nucleaon, molecular growh and aggregaon Ba ++ SO 4

20 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Se : barum sulhae recaon Effec of Reynolds number Ba ++ :800 SO 4 :00 mol/m b_50000 FR60 ml/mnaceone dmean (nm) Re 800 nm FR0 ml/mn c_5000 FR3ml/mn - aceone FR3ml/mn 3 µm

21 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Se : barum sulhae recaon The CFD model uses he DQMOM-IEM (N) for mcromng Sandard nec eressons for nucleaon and growh B hom G 3 ( ) 7 3 γ CL CL Vm DAB s SN A V 6π γ.5 m e BT BT 3 ( ν ln S ) ShD AB ρ s M S L S γ ± cac s B Brownan aggregaon ernel β B T 3µ ( L + L ) + α L L

22 Se : barum sulhae recaon The oulaon balance equaon s solved by usng he QMOM (for he wo reacng envronmens) The Parcle Sze Dsrbuon s comued hrough he momens of he dsrbuon (0,,3) Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy ( ) ( ) 0, ;, N m n L L dl wl + ( ) ( ) ( ) ( ) ( ) ( ) ( ) ( ) ( ) Γ + N j N j j N j N j j j N L L w w L L L L L w w w L L G J m m u m ,,, 0,,, β β

23 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Se : barum sulhae recaon Re696 c A0 c B0 00 mol/m 3 Suersauraon Nucleaon rae (/m 3 s) Growh rae (m/s)

24 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Se : barum sulhae recaon Effec of he aggregaon effcency on he fnal mean arcle sze Crysalle sze from X-ray measuremens 0-40 nm 0000 d, nm α0,5 α0, Re α0

25 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Se 3: aceone-peg-doorubcne/waer Thermodynamcs daa concernng olymer and acve solubly Bvarae oulaon balance equaon: DQMOM Valdaon by comarson wh Mone Carlo smulaons m 00 l ( ) dd, l n,

26 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Se 3: aceone-peg-doorubcne/waer Valdaon by comarson wh Mone Carlo smulaons a Mone Carlo DQMOM N b m 00 l ( ) dd, l n, τ 00 c m 00 m 0 Coalescence 0 50 τ 00 d Aggregaon and resrucurng τ τ 00 τ β(0)m 00 (0)

27 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Conclusons and ne ses The flow feld n he confned mngng je reacor has been modeled wh RANS and LES (furher valdaon wh DNS daa) Mcromng s aen no accoun wh he DQMOM-IEM model and valdaon s carred ou by comarson wh eermenal daa from leraure The oulaon balance s descrbed wh QMOM (monovarae) and DQMOM (bvarae) resulng n a small number of addonal scalars (4-8) Smulaon of he real rocess wll be carred ou when hermodynamc and nec eressons wll be avalable

28 Comuaonal Flud Dynamcs n Chemcal Reacon Engneerng Conference 9-4 June 005, Barga, Ialy Acnowledgemens Llana Rvauella (BaSO4 recaon eermens) Emmanuela Gav (CIJR smulaons) Fundng from he Euroean rojec PRATSOLIS