Skip to main content

Advertisement

Log in

Scalable shape optimization methods for structured inverse modeling in 3D diffusive processes

  • Published:
Computing and Visualization in Science

Abstract

In this work we consider inverse modeling of the shape of cells in the outermost layer of human skin. We propose a novel algorithm that combines mathematical shape optimization with high-performance computing. Our aim is to fit a parabolic model for drug diffusion through the skin to data measurements. The degree of freedom is not the permeability itself, but the shape that distinguishes regions of high and low diffusivity. These are the cells and the space in between. The key part of the method is the computation of shape gradients, which are then applied as deformations to the finite element mesh, in order to minimize a tracking type objective function. Fine structures in the skin require a very high resolution in the computational model. We therefor investigate the scalability of our algorithm up to millions of discretization elements.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5

Similar content being viewed by others

Notes

  1. HLRS, Stuttgart, Germany, http://www.hlrs.de/systems/platforms/cray-xe6-hermit/

References

  1. Scheuplein, R.J., Blank, I.H.: Permeability of the skin. Physiol. Rev. 51(4), 702–747 (1971)

    Google Scholar 

  2. Barry, B.W.: Modern methods of promoting drug absorption through the skin. Mol. Aspects Med. 12(3), 195–241 (1991)

    Article  Google Scholar 

  3. Jepps, O.G., Dancik, Y., Anissimov, Y.G., Roberts, M.S.: Modeling the human skin barrier–Towards a better understanding of dermal absorption. Adv. Drug Deliv. Rev. 65(2), 152–168 (2013)

    Article  Google Scholar 

  4. Querleux, B.: Computational Biophysics of the Skin. Pan Stanford Publishing, Serra Mall (2014)

    Book  Google Scholar 

  5. Mitragotri, S., Anissimov, Y.G., Bunge, A.L., Frasch, H.F., Guy, R.H., Hadgraft, J., Kasting, G.B., Lane, M.E., Roberts, M.S.: Mathematical models of skin permeability: an overview. Int. J. Pharm. 418(1), 115–129 (2011)

    Article  Google Scholar 

  6. Naegel, A., Heisig, M., Wittum, G.: Detailed modeling of skin penetration—An overview. Adv. Drug Deliv. Rev. 65(2), 191–207 (2013). Modeling the human skin barrier - Towards a better understanding of dermal absorption

    Article  Google Scholar 

  7. Naegel, A., Heisig, M., Wittum, G.: A comparison of two- and three-dimensional models for the simulation of the permeability of human stratum corneum. Eur. J. Pharm. Biopharm. 72(2), 332–338 (2009). Special Section: Biological Barriers and Nanomedicine- Advanced Drug Delivery and Predictive non vivo Testing Technologies

    Article  Google Scholar 

  8. Muha, I., Naegel, A., Stichel, S., Grillo, A., Heisig, M., Wittum, G.: Effective diffusivity in membranes with tetrakaidekahedral cells and implications for the permeability of human stratum corneum. J. Membr. Sci. 368, 18–25 (2011)

    Article  Google Scholar 

  9. Nitsche, J.M., Kasting, G.B.: A microscopic multiphase diffusion model of viable epidermis permeability. Biophys. J. 104(10), 2307–2320 (2013)

    Article  Google Scholar 

  10. Schmidt, S., Ilic, C., Schulz, V., Gauger, N.R.: Three-dimensional large-scale aerodynamic shape optimization based on shape calculus. AIAA J. 51(11), 2615–2627 (2013)

    Article  Google Scholar 

  11. Borzì, A., Schulz, V.: Computational optimization of systems governed by partial differential equations. Number 08 in SIAM book series on Computational Science and Engineering. SIAM Philadelphia (2012)

  12. Schulz, V., Siebenborn, M., Welker, K.: Structured inverse modeling in parabolic diffusion problems. SIAM Control (submitted) (2014). arXiv:1409.3464

  13. Meyer, M., Desbrun, M., Schöder, P., Barr, A.H.: Discrete differential-geometry operators for triangulated 2-manifolds. In: Hege, H.C., Polthier, K. (eds.) Visualization and Mathematics III, pp. 35–57, Springer, Berlin (2003)

  14. Vogel, A., Reiter, S., Rupp, M., Nägel, A., Wittum, G.: Ug 4: a novel flexible software system for simulating pde based models on high performance computers. Comput. Vis. Sci. 16(4), 165–179 (2013)

    Article  Google Scholar 

  15. Reiter, S., Vogel, A., Heppner, I., Rupp, M., Wittum, G.: A massively parallel geometric multigrid solver on hierarchically distributed grids. Comput. Vis. Sci. 16(4), 151–164 (2013)

  16. Helenbrook, B.T.: Mesh deformation using the biharmonic operator. Int. J. Numer. Methods Eng. 56(7), 1007–1021 (2003)

Download references

Acknowledgments

This research is funded by the Deutsche Forschungsgemeinschaft (DFG) as part of the collaborative “Exasolvers” project in the Priority Program 1648 ”Software for Exascale Computing” (SPPEXA). The authors gratefully acknowledge the computing time granted by the HLRS, Stuttgart, Germany, and provided on the supercomputer Hermit.

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Martin Siebenborn.

Additional information

Communicated by: Rolf Krause.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Nägel, A., Schulz, V., Siebenborn, M. et al. Scalable shape optimization methods for structured inverse modeling in 3D diffusive processes. Comput. Visual Sci. 17, 79–88 (2015). https://doi.org/10.1007/s00791-015-0248-9

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00791-015-0248-9

Keywords

Navigation