Excerpt from the Proceedings of the COMSOL Users Conference 2007 Taipei

Design of Nanoexposure Chamber with COMSOL Multiphysics You-Cheng Chan1, Feng-Yin Li1 and Chi-Tien Lin2* 1 Department of Chemistry, National Chung Hsing University, Taiwan 2 Department of Applied Mathematics, Providence University, Taiwan Corresponding author: ctlin@pu.edu.tw Abstract: The purpose of this study is to design a chamber for exposing hamsters with nanoparticles to examine the toxicity of that particular kind of nanoparticles. This simulation was employed to study the fluid dynamic behavior of the nanoparticle inside the chamber to determine the optimal condition for the location and flow speed of the inlet for nanoparticle and inert gas. Three different models were tested and their patterns of nanoparticle concentration distributions were also investigated.

Introduction
Nanotechnology describes products and processes in which the arrangement of matter is controlled at dimensions of less than 100 nanometers (nm). It is regarded as one of the most relevant technologies in 21st century. With huge potential to bring benefits to many areas of research and application, nanotechnology is attracting rapidly increasing investments from governments and various sections of business around the world. While benefits of nanotechnology are wildly publicized, the discussion of the potential effects of their usage in the consumer and industrial products are just begging to emerge [1-13]. The potential toxicological effects of nanoparticles are mostly due to their extremely small size, ie the extremely large surface/volume ratio. The related issues become so-called nanotoxicology. Recently, pulmonary nanotoxicology has attracted substantial attention. [1-6] For example, titanium dioxide (TiO2) nanoparticles, in ultrafine anatase TiO2 (20 nm), instilled intratracheally into rats and mice, can induce pulmonary-inflammatory neutrophil response. [1] For information about nanomaterial health effects to be effective, it should be paired with characterization of nanoparticle exposure conditions. However, to realize these nanotoxicological effects, the standard protocol for quantifying the dose-response effect is required. The extent of actual interaction between nanoparticles and bodys cell and proteins determines the dose of the nanoexposure. For this purpose, an exposure chamber is designed to study the nanotoxicological effects through nature exposure routes. In order to have the nanoparticle well-distributed in the chamber, the location of the inlet and outlet for nanoparticles and related flow speeds are optimized with COMSOL multiphysics.

Governing equations

Excerpt from the Proceedings of the COMSOL Users Conference 2007 Taipei

The governing equations for the model are the incompressible Navier- Stokes equations for the fluid and the convection-diffusion equation for the flow of nanoparticles. These equations together with boundary conditions are then implemented by a finite element method in the commercial package COMSOL Multiphysics version 3.3 a. Domain equations The fluid flow is described by the incompressible Navier- Stokes equations: v v v v u u = [ p I + u + (u )T ] v u = 0 where denotes the density [Kgm-3], u the velocity vector [ms-1], the dynamic viscosity [Nsm-2] and p the pressure [Nm-2].

The concentration of nanoparticles is described by the convection-diffusion equations: ( Dc ) = u c where c concentration [molm-3] and D diffusion coefficient [m2s-1] is set to be the identity matrix, that is, isotropic. Geometry: The box consists of two parts: the dimension of the upper parts is 503413 cm3, and is 482621 cm3 for the lower part. There are four fixed air outlets and one fixed nanopartricle inlet of this box. All of their diameters are 1.0 cm. The four outlets for air are located at the four corners of the box, and the inlet for nanoparticles is located at the center of the box. Two additional inlets for air with diameter 1.0 cm are added to test the effect of concentration of nanopartices. Boundary conditions The boundary conditions to the convection-diffusion equations are convective flux: v n (D c ) = 0 v with outer normal n , for the outlet of air and zero concentration for the inlet of air, and concentration is equal to 1 mol/m3 for the inlet of nanoparticles. The boundary setting to the wall is the so-called insulation/symmetry condition: v v n ( Dc + cn ) = 0 To the incompressible Navier- Stokes system, the boundary conditions for all inlets and outlets are given by specific velocities u0 with no-slip boundary condition: u=0

Excerpt from the Proceedings of the COMSOL Users Conference 2007 Taipei

Mesh The mesh used in the model consists of about 9459 elements, yielding to approximately 61262 degrees of freedom. Figure shows a picture of the mesh.

Figure 1: Mesh used in exposed processes of nanoparticles simulations. The system of non-linear partial differential equations was solved by exploiting a finite element model developed under the commercial package COMSOL Multiphysics 3.3a. The simulation was run on a Intel Core 2 Duo E6700 2.66 GHz PC, with 2GB RAM memory, under Windows Xp professional platform.

Results and discussion

Simulation for three different setting of air inlets for the fluids modeled by the incompressible Navier- Stokes equations and convection-diffusion equation during the exposed processes of nanoparticles, was analyzed. Comparison among each model in distribution of concentration was made. Mesh independence tests were performed in all cases to ensure independency upon mesh of the obtained solutions. In our simulation, the density of air is = 1.204 [Kg m-3], the dynamic viscosity is = 0.0000174 [Nsm-2] and the diffusion coefficient is D = 0.001 [m2s-1], ie, isotropic. Three different locations for air inlets are chose as shown in

Excerpt from the Proceedings of the COMSOL Users Conference 2007 Taipei

Figure 2.

3 Figure 2: Geometries and renders of modeling results. The geometry 1 has only four fixed outlets for air located at four corners of and an inlet located at the central for nanoparticles. The geometries 2 and 3 have two additional inlets for air on the XZ plane. With these two additional inlets, we expect to receive a more homogenized concentration of nanoparticles in the box. Visual representations of distribution of concentration in oblique plane are shown in Figure 3.

1a

1b

1c

Excerpt from the Proceedings of the COMSOL Users Conference 2007 Taipei

2a

2b

2c

3a

3b

3c

Figure 3: The three kinds of slice in the different geometries. Cmina ( mol/m3) 1.00000 CMaxb ( mol/m3) 1.00000 Averagec ( mol/m3) 1.00000

Geometries 1

Sd 4.29207E-09

CVe (%) 0.00%

2 0.43821 0.49735 0.44527 0.00703 1.58% 3 0.28122 0.30303 0.28232 0.00183 0.65% Table 1: The concentration of nanoparticles for three different geometries is compared. a and b are maximum and minimum of the concentration for the designate slice respectively. c the average of concentration. d and e are absolute standard deviation (S) and coefficient of variation (CV) respectively. Hence, steady state analysis was exploited in this study with the aim to evaluate the difference between those geometries during the exposed processes of nanoparticles. The Table 1 was discovered that being distributed in geometry 3 is more homogenized than others. And the nanoparticles of the geometry 1 have not effect on while blowing and entering the box. So the variation of the concentration has not changed completely. Hence, geometry 3 is the exposed processes of nanoparticles of simulation more completely.

Conclusion
We have employed COMOSL multipphysics to optimize the design of an exposure chamber. The results indicate that the location of the inlets of inert gas strongly influence the distribution of the nanoparticles. In order to make the nanoparticle

Excerpt from the Proceedings of the COMSOL Users Conference 2007 Taipei

evenly distribute inside the exposure box, the two inert gas flows are needed in the sideway to generate extra rotational current to assist the convention of the nanoparticle.

Excerpt from the Proceedings of the COMSOL Users Conference 2007 Taipei

1. Gnter Oberdrster, Eva Oberdrster, Jan Oberdrster. 2005. Nano toxicology: An Emerging Discipline Evolving from Studies. Environmental Health Perspectives. 113, 823-839 (2005). 2. P.H. McMurry, K.S. Woo, J. Aerosol Med.-Deposition Clearance Effects Lung 15, 169178 (2002). 3. A. Nemmar, et al. Am. J. Resp. Critical Care Med. 164, 16651668 (2001). 4. S. Smith, U.S. Cheng, H.C. Yeh, Aerosol Sci. Technol. 35, 697709 (2001). 5. D.W. Dockery, et al. N. Engl. J. Med. 329, 17531759 (1993). 6. Oberdrster G, Finkelstein JN, Johnston C, Gelein R, Cox C, Baggs R, et al, 2000. Res Rep Health Eff Inst 96, 5-74 (2000). 7. Brown DM, Stone V, Findlay P, MachNee W, Donaldson K. Occup Environ Med 57, 685-691 (2000). 8. Brown DM, Wilson MR, MacNee W, Stone V, Donaldson K. Toxicol Appl Pharmacol 175, 191-199 (2001). 9. Donaldson K, Brown D, Clouter A, Duffin R, MacNee W, Renwick L, et al. J Aerosol Med 15, 213-220 (2002). 10. Beck-SpeierI, Dayal N, Karg E, Maier KL, Roth C, Ziesenis A, Heyder J. Environ Health Perspect, 109 Suppl 4, 613-618 (2001). 11. Moriguchi T, Yano K, Hokari S, Sonoda M. Fullerene Sci, Technol. 7, 195-209 (1999). 12. Rajagopalan P, Wudl F, Schinazi R.F, Boudinot F.D. Antimicrob. Agents Chemother. 40, 2262-2265 (1996). 13. Chen H.H.C. et al. Fullerene Sci, Technol, 5, 1387-1396 (1997).