On the estimation of the curvatures and bending rigidity of membrane networks via a local maximum-entropy approach

JOURNAL OF COMPUTATIONAL PHYSICS

卷:231

Article

Fraternali, F.^2,3  Lorenz, C. D.⁴  Marcelli, G.¹ 

[1] Univ Kent, Sch Engn & Digital Arts, Canterbury CT2 7NT, Kent, England

[2] Univ Salerno, Dept Civil Engn, I-84084 Fisciano, SA, Italy

[3] Kings Coll London, Div Engn, London WC2R 2LS, England

[4] Kings Coll London, Dept Phys, London WC2R 2LS, England

关键词: Membrane networks;    Principal curvatures;    Bending rigidity;    Maximum information entropy;    Minimum width;    Red blood cell membrane;   

DOI  :  10.1016/j.jcp.2011.09.017

来源: Elsevier

【 摘 要 】

We present a meshfree method for the curvature estimation of membrane networks based on the local maximum entropy approach recently presented in [1]. A continuum regularization of the network is carried out by balancing the maximization of the information entropy corresponding to the nodal data, with the minimization of the total width of the shape functions. The accuracy and convergence properties of the given curvature prediction procedure are assessed through numerical applications to benchmark problems, which include coarse grained molecular dynamics simulations of the fluctuations of red blood cell membranes [2,3]. We also provide an energetic discrete-to-continuum approach to the prediction of the zero-temperature bending rigidity of membrane networks, which is based on the integration of the local curvature estimates. The local maximum entropy approach is easily applicable to the continuum regularization of fluctuating membranes, and the prediction of membrane and bending elasticities of molecular dynamics models. (C) 2011 Elsevier Inc. All rights reserved.

【 授权许可】

Free