Interface Evolution Based on Level Set Method and Coupling Interface Method: A Convergence Study

摘要

In this thesis we suppose the molecular surfaces determined by free-energy of the implicit solvent model and nd its steady state in other words to simulate the rational molecular surfaces In the model the speed of interface depends on the gradient of the electrostatic potential and its gradient which are derived from the elliptic interface problem The interface is tracked and moved by the level set method and the elliptic interface problem is solved by coupling interface method on Cartesian grid In this study we propose oblique coordinate systems by changing variables at the exceptional points in order to approximate the second order derivatives accurately As a result we get second-order approximation for the solution and its gradient The numerical tests for the coupling interface method with oblique coordinate systems show the secondorder approximation for the solution and its gradients For moving interface problems we show the second-order convergence for a moving spherical interface by the proposed method At nal we demonstrate the molecular surface of real molecule (1D63) by for complex interfaces by minimizing the free energy based on the implicit solvent model

獎項日期	2014 8月 20
原文	English
監督員	Yu-Chen Shu (Supervisor)