×

Scalable shape optimization methods for structured inverse modeling in 3D diffusive processes. (English) Zbl 1360.65240

Summary: 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.

MSC:

65M60 Finite element, Rayleigh-Ritz and Galerkin methods for initial value and initial-boundary value problems involving PDEs
49Q10 Optimization of shapes other than minimal surfaces
49N45 Inverse problems in optimal control
65K10 Numerical optimization and variational techniques
65Y05 Parallel numerical computation
92-08 Computational methods for problems pertaining to biology
92C37 Cell biology
92C05 Biophysics
PDF BibTeX XML Cite
Full Text: DOI

References:

[1] Scheuplein, RJ; Blank, IH, Permeability of the skin, Physiol. Rev., 51, 702-747, (1971)
[2] Barry, BW, Modern methods of promoting drug absorption through the skin, Mol. Aspects Med., 12, 195-241, (1991)
[3] Jepps, OG; Dancik, Y; Anissimov, YG; Roberts, MS, Modeling the human skin barrier-towards a better understanding of dermal absorption, Adv. Drug Deliv. Rev., 65, 152-168, (2013)
[4] Querleux, B.: Computational Biophysics of the Skin. Pan Stanford Publishing, Serra Mall (2014)
[5] Mitragotri, S; Anissimov, YG; Bunge, AL; Frasch, HF; Guy, RH; Hadgraft, J; Kasting, GB; Lane, ME; Roberts, MS, Mathematical models of skin permeability: an overview, Int. J. Pharm., 418, 115-129, (2011)
[6] Naegel, A; Heisig, M; Wittum, G, Detailed modeling of skin penetration—an overview, Adv. Drug Deliv. Rev., 65, 191-207, (2013)
[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, 332-338, (2009)
[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)
[9] Nitsche, JM; Kasting, GB, A microscopic multiphase diffusion model of viable epidermis permeability, Biophys. J., 104, 2307-2320, (2013)
[10] Schmidt, S; Ilic, C; Schulz, V; Gauger, NR, Three-dimensional large-scale aerodynamic shape optimization based on shape calculus, AIAA J., 51, 2615-2627, (2013)
[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 · Zbl 1329.65134
[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) · Zbl 1069.53004
[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, 165-179, (2013) · Zbl 1375.35003
[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) · Zbl 1380.65463
[16] Helenbrook, B.T.: Mesh deformation using the biharmonic operator. Int. J. Numer. Methods Eng. 56(7), 1007-1021 (2003) · Zbl 1047.76044
This reference list is based on information provided by the publisher or from digital mathematics libraries. Its items are heuristically matched to zbMATH identifiers and may contain data conversion errors. It attempts to reflect the references listed in the original paper as accurately as possible without claiming the completeness or perfect precision of the matching.