Application of COMSOL Multiphysics in Nanoscale Electrokinetic Transport

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1 High Performance Computing Day Application of COMSOL Multiphysics in Nanoscale Electrokinetic Transport Selcuk Atalay, PhD Candidate Advisor: Prof. Shizhi Qian Institute of Micro/Nanotechnology Aerospace Engineering 1

2 COMSOL Multiphysics Finite Element Analysis Software Package Electromagnetic Fields Chemical Reactions Acoustic Multiphysics Structural Mechanics Heat Transfer Fluid Flow ODU Institute of Micro/Nanotechnology 2

3 COMSOL Multiphysics Heat Transfer Fluid Flow ODU Institute of Micro/Nanotechnology 3

4 Applications in Nanotechnology Nanofluidics Transistor [5] O - Surface Material Characterization [3] Controlling Protein, Nanoparticle or DNA Translocation [2] Molecular Level Separation [4] ODU Institute of Micro/Nanotechnology 4

5 Model Description Poisson-Boltzmann Equation f F zici i1 Stokes Equation 2 p u e 0 Nernst-Planck Equation Di N u.c i Dici zi Fci 0 RT Multi-ion Charge Regulation Equation = FN total K K [ H ] K H K H 2 A B s 2 A [ ] s B[ ] s Continuity Equation COMSOL Multiphysics u 0 Highly Coupled Equations Non-linear partial differential equation ODU Institute of Micro/Nanotechnology 5

Cores on Turing = 10 cores # of RAM on Each

6 Computation on Turing 1.8 m Reservoir Reservoir # of Mesh in Simulation Domain = 400k # of Degrees of Freedom = 3 Million Nanochannel Cluster # of Cores on Turing = 10 cores # of RAM on Each Cores = 128 GB Approximate solution time ~ 2 hours ODU Institute of Micro/Nanotechnology 6

σ (C/m 2 ) σ p (C/m 2 ) Nanoparticle Surface Charges Na + Cl H + OH H 2 O Si 0.00 D p =80 nm -0.04-0.08 Experimental Result Numerical Solution Result (a) 0.00-0.04-0.08 2 nm 4 nm 10 nm 100 nm 500 nm Theory (b) -0.

7 σ (C/m 2 ) σ p (C/m 2 ) Nanoparticle Surface Charges Na + Cl H + OH H 2 O Si 0.00 D p =80 nm Experimental Result Numerical Solution Result (a) nm 4 nm 10 nm 100 nm 500 nm Theory (b) σ/ σ Flat Surface σ / σ Flat Surface ph mM 10mM mm 100mM mm ph D p (nm) ODU Institute of Micro/Nanotechnology 7

8 Force (nn) σ (C/m 2 ) Force (nn) Particle-Flat Wall Interaction 2 1 C KCl =1 mm ph=3.9 ph=5.4 ph=7.2 Numeric D p =10 m 15 O Distance (nm) 10 5 DLVO Theory Experimental Data Numerical Results D p =10 m κh=0.5 κh= Distance (nm) r/r p κh=5 ODU Institute of Micro/Nanotechnology 8

ph Nanochannel Ionic Properties 6.0 5.5 5.0 4.5 pka 7 pkb 1.

0-200 -100 0 x (nm) 100 200 f 78.5 ph 6.

9 ph Nanochannel Ionic Properties pka 7 pkb 1.9 Water 0.1 mm 10 mm Bulk Numerical Result x (nm) f 78.5 ph 6.22 x o Nanochannel H/2 W Nanochannel z y L N t mol/m 6 2 ODU Institute of Micro/Nanotechnology 9

10 Conclusions Nanoscale physical properties successfully simulated using COMSOL and validated with experimental results. Fluid properties inside nanochannel are investigated correctly for the first time using 3D nanochannel. Surface charge properties of nanoparticles are identified according to size, and liquid properties. ODU Institute of Micro/Nanotechnology 10

11 Acknowledgement Thank you! ODU Institute of Micro/Nanotechnology ODU High Performance Computing Team 11

12 Publications Peer Reviewed Journals 1- Yu M, Atalay S, Qian S (2014) Electroosmotic flow in charge regulated nanoslit, (in preparation). (Yu andatalay contributed equally) 2- Atalay S, Yeh LH, Qian S (2014) Proton Enhancement in an Extended Nanochannel, Langmuir, (accepted). 3- Atalay S, Barisik M, Beskok A, Qian S (2014) Surface Charge of a Nanoparticle Interacting with a Flat Substrate, Journal of Physical Chemistry C, 118 (20), pp Atalay S, Yu Ma, Qian S (2014) Analytical Model for Charge Properties of Particles, Journal Colloid Interface Science, 425, (Selected as cover article in Journal Colloid Interface Science) 5- Barisik M, Atalay S, Beskok A, Qian S (2014) Size Dependent Surface Charge Properties of Charge Regulated Nanoparticles, Journal of Physical Chemistry C, 118 (4), pp (Barisik and Atalay contributed equally) Conference Proceedings 1- Atalay S, Beskok A, Qian S, Surface Charge Properties of Nanoparticle: Size Dependency and Boundary Effect. ECS 226 th Meeting, Cancun, Mexico, October, Atalay S, Barisik M, Qian S, Beskok A, Surface Charge of a Nanoparticle Interacting with a Flat Substrate. 17 th U.S National Congress on Theoretical & Applied Mechanics, Michigan, USA, June, Atalay S, Beskok A, Qian S, Modelling of Surface Charge Properties for Nanoparticles, VMACS Student Capstone Conference, Suffolk, Virginia, USA, April, ODU Institute of Micro/Nanotechnology 12

13 Back-up Fundamental Background SiOH SiO H SiOH H SiOH 2 Potential = FN total K K [ H ] K H K H 2 A B s 2 A [ ] s B[ ] s ψ = ψ S 1 F RT f 0 N 2 2 i i1 z c i0 κ -1 Diffuse Layer ψ = ψ Bulk Boltzmann Distribution C i x C i zf i exp( ) RT ODU Institute of Micro/Nanotechnology

Mechanical Engineering, UCSB Electrokinetic Response of a Floating Bipolar Electrode in a Nanofluidic Channel

Mechanical Engineering, UCSB Electrokinetic Response of a Floating Bipolar Electrode in a Nanofluidic Channel Electrokinetic Response of a Floating Bipolar Electrode in a Nanofluidic Channel by Alex Eden, Karen Scida, Jan Eijkel, Sumita Pennathur, & Carl Meinhart 10/5/2017 + - Background: Bipolar Electrodes (BPEs)