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Coupling Field Theory with Continuum Mechanics: A Simulation of Domain Formation in Giant Unilamellar Vesicles

Gary S. Ayton ^*, J. Liam McWhirter ^*, Patrick McMurtry  and Gregory A. Voth ^*

^* Center for Biophysical Modeling and Simulation and Department of Chemistry, and Department of Mechanical Engineering, University of Utah, Salt Lake City, Utah

Correspondence: Address reprint requests to Professor Gregory A. Voth, Tel.: 801-581-7272; E-mail: voth{at}chem.utah.edu.

Domain formation is modeled on the surface of giant unilamellar vesicles using a Landau field theory model for phase coexistence coupled to elastic deformation mechanics (e.g., membrane curvature). Smooth particle applied mechanics, a form of smoothed particle continuum mechanics, is used to solve either the time-dependent Landau-Ginzburg or Cahn-Hilliard free-energy models for the composition dynamics. At the same time, the underlying elastic membrane is modeled using smooth particle applied mechanics, resulting in a unified computational scheme capable of treating the response of the composition fields to arbitrary deformations of the vesicle and vice versa. The results indicate that curvature coupling, along with the field theory model for composition free energy, gives domain formations that are correlated with surface defects on the vesicle. In the case that external deformations are included, the domain structures are seen to respond to such deformations. The present simulation capability provides a significant step forward toward the simulation of realistic cellular membrane processes.

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