Simulation of multiscale hydrophobic lipid dynamics via efficient integral equation methods
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Publication:5222115
DOI10.1137/18M1219503zbMATH Open1436.35196arXiv1810.04131OpenAlexW3005283012MaRDI QIDQ5222115FDOQ5222115
Authors: Szu-Pei P. Fu, Rolf Ryham, Andreas Klöckner, Matt Wala, Shidong Jiang, Yuan-Nan Young 
Publication date: 31 March 2020
Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)
Abstract: In this paper, we first develop a mathematical model for long-range, hydrophobic attraction between amphiphilic particles. The non-pairwise interactions follow from the first variation of a hydrophobic attraction domain functional. The variation yields a hydrophobic stress that is used to numerically calculate trajectories for a collection of two-dimensional particles. The functional minimizer that accounts for hydrophobicity at molecular-aqueous interfaces is a solution to a boundary value problem of the screened Laplace equation. We reformulate the boundary value problem as a second-kind integral equation (SKIE), discretize the SKIE using a Nystr"om discretization and `Quadrature by Expansion' (QBX) and solve the resulting linear system iteratively using GMRES. We evaluate the required layer potentials using the `GIGAQBX' fast algorithm, a variant of the Fast Multipole Method (FMM), yielding the required particle interactions with asymptotically optimal cost. The entire scheme is adaptive, high-order, and capable of handling close-to-touching geometry. The simulated particle systems exhibit a variety of multiscale behaviors over both time and length: Over short time scales, the numerical results show self-assembly for model lipid particles. For large system simulations, the particles form realistic configurations like micelles and bilayers. Over long time scales, the bilayer shapes emerging from the simulation appear to minimize a form of bending energy.
Full work available at URL: https://arxiv.org/abs/1810.04131
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Boundary value problems for second-order elliptic equations (35J25) Semilinear elliptic equations with Laplacian, bi-Laplacian or poly-Laplacian (35J91) Biophysics (92C05)
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Cited In (4)
- Modelling and simulations of multi-component lipid membranes and open membranes via diffuse interface approaches
- Fast and accurate solvers for simulating Janus particle suspensions in Stokes flow
- Hydrophobic effect in a continuum model of the lipid bilayer
- Two-dimensional hydrodynamics of a Janus particle vesicle
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