Lattice Boltzmann investigation of chemical kinetics in microflow reactor

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1 Lattice Boltzmann investigation of chemical kinetics in microflow reactor Ivan Pribec, Tomaz Urbic, Igor Plazl University of Ljubljana, Faculty of Chemistry and Chemical Technology

2 Microreactor Technology (MRT) A growing role of Microprocess Engineering in Chemical and biochemical industry Electronic industry Biotechnology Pharmaceutical industry Medical technology Environmental protection Fuel production and processing...

3 Microreactor Technology (MRT) Variety of applications due to the very large surface-to-volume ratio very effective heat and mass transfer easier control of process parameters integrated microchemical systems micro unit operations (MUOs) continuous flow chemical processing (CFCP). new production concepts by numbering-up instead of scale-up for the increase of production capacity

Microreactor Technology (MRT) MR chip with -HF etched ch.

> 100 ml/min MICROREACTOR glass chip (w/d=220/50 µm and

4 Microreactor Technology (MRT) MR chip with -HF etched ch. -Powderbl. ch.. Harvard Apparatus PHD 4400 Syringe Pumps without any pulsation (over 200 pounds of linear force) 1µL/min >> f > 100 ml/min MICROREACTOR glass chip (w/d=220/50 µm and 33 or 66 cm length) with Y- and ψ- shaped inflow and outflow channels (Micronit Microfluidics B.V., NL).

to flow next to each other without turbulent mixing f wf =100µL/min; f

5 Microreactor Technology (MRT) Under microfluidic conditions laminar flow is typical (Re<2000) Laminar flow enables even two miscible fluids to flow next to each other without turbulent mixing f wf =100µL/min; f cwf =100µL/min τ = s Y shaped microchannel: w/d = 220/50 µm; l = 30 mm

6 Microreactor Technology (MRT) Example R. Wohlgemuth, I. Plazl, P. Žnidaršič Plazl, K. V. Gernaey, J. M. Woodley (2015), Trends in Biotechnol.

7 Micro-Macro-Meso World Macro v r, ρ r, p r Navier-Stokes Ensemble averaging Micro MD Newton s laws Averaging Mesoscopic LBM, DPD Dissipative particle dynamics Corse graining, simplifications

8 Lattice Boltzmann Method (LBM) Boltzmann kinetic theory f (.) r,p, t - probability for molecule to have position and impulse f (.) r + dr, p + dp, t + dt dr dp = f (.) r, p, t dr dp - no collisions Boltzmann equation v 5 f (.) + F 7 f (.) + f(.) t = Ω

9 Lattice Boltzmann Method (LBM) discretization f : r + v : t, t + t = f : r, t + 1 τ f :>? r, t f : r, t

10 LBM - streaming f : r + v : t, t + t = f : r, t

11 LBM - collisions f : r + v : t, t + t = 1 τ f :>? r, t f : r, t f : >? r,t = ρ(r )w : v :u c E 3uE 2c E + 9 v :u E 2c H

12 LBM boundaries periodic bounce constant flux constant pressure.

13 LBM reactions 1. Local densities, macroscopic description dc I (r ) dt = kc K (r )c L (r ) A+B->C 2. Collisions conservation of mass conservation of impulse Derivation based on collision theory

14 LBM algorithm 1. Initialize ρ, u, f :, f : >? 2. Streaming step: move f : in direction of v : 3. Compute macroscopic variables 4. Compute f : >? 5. Collision step: calculate the updated distribution function 6. Repeat step 2 to 5 Algorithm with chemical reaction 1. Initialize ρ, u, f :, f : >? 2. Streaming step: move f : in direction of v : 3. Perform reaction collisions 4. Compute macroscopic variables 5. Compute f : >? 6. Collision step: calculate the updated distribution function 7. Repeat step 2 to 6

15 Reaction A+B->C No flow, only diffusion LBM reaction

16 Reaction A+B->C in circular flow LBM reaction

17 Reaction A+B->C in Y reactor LBM reaction in reactor

18 LBM reaction in reactor in catalyst Reaction A+B->C in Y reactor in catalyst

19 LBM reaction in reactor on catalyst Reaction A+B->C in Y reactor on catalyst

20 LBM reaction conclusion LBM can be used to model chemical reaction Preliminary results shows that both methods are equivalent Application to real chemical systems

21 Thanks for listening! Ivan Pribec MSc student

Research of Micro-Rectangular-Channel Flow Based on Lattice Boltzmann Method

Research of Micro-Rectangular-Channel Flow Based on Lattice Boltzmann Method Research Journal of Applied Sciences, Engineering and Technology 6(14): 50-55, 013 ISSN: 040-7459; e-issn: 040-7467 Maxwell Scientific Organization, 013 Submitted: November 08, 01 Accepted: December 8,