Parameterizing the Morse potential for coarse-grained modeling of blood plasma

JOURNAL OF COMPUTATIONAL PHYSICS

卷:257

Article

Zhang, Na¹  Zhang, Peng²  Kang, Wei³  Bluestein, Danny²  Deng, Yuefan¹ 

[1] SUNY Stony Brook, Dept Appl Math & Stat, Stony Brook, NY 11794 USA

[2] SUNY Stony Brook, Dept Biomed Engn, Stony Brook, NY 11790 USA

[3] Peking Univ, Coll Engn, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China

关键词: Morse potential;    Inverse problems;    Coarse-grained;    Blood plasma fluid;   

DOI  :  10.1016/j.jcp.2013.09.040

来源: Elsevier

【 摘 要 】

Multiscale simulations of fluids such as blood represent a major computational challenge of coupling the disparate spatiotemporal scales between molecular and macroscopic transport phenomena characterizing such complex fluids. In this paper, a coarse-grained (CG) particle model is developed for simulating blood flow by modifying the Morse potential, traditionally used in Molecular Dynamics for modeling vibrating structures. The modified Morse potential is parameterized with effective mass scales for reproducing blood viscous flow properties, including density, pressure, viscosity, compressibility and characteristic flow dynamics of human blood plasma fluid. The parameterization follows a standard inverse-problem approach in which the optimal micro parameters are systematically searched, by gradually decoupling loosely correlated parameter spaces, to match the macro physical quantities of viscous blood flow. The predictions of this particle based multiscale model compare favorably to classic viscous flow solutions such as Counter-Poiseuille and Couette flows. It demonstrates that such coarse grained particle model can be applied to replicate the dynamics of viscous blood flow, with the advantage of bridging the gap between macroscopic flow scales and the cellular scales characterizing blood flow that continuum based models fail to handle adequately. Published by Elsevier Inc.

【 授权许可】

Free