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

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.
Authors:
 [1] ;  [2] ;  [3] ;  [2] ;  [1]
  1. Department of Applied Mathematics and Statistics, Stony Brook University, NY 11794 (United States)
  2. Department of Biomedical Engineering, Stony Brook University, NY 11790 (United States)
  3. Center for Applied Physics and Technology, College of Engineering, Peking University, Beijing 100871 (China)
Publication Date:
OSTI Identifier:
22230851
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 257; Journal Issue: Part A; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICAL METHODS AND COMPUTING; 60 APPLIED LIFE SCIENCES; BLOOD FLOW; BLOOD PLASMA; COMPARATIVE EVALUATIONS; COUETTE FLOW; DENSITY; FLUIDS; MATHEMATICAL SOLUTIONS; MOLECULAR DYNAMICS METHOD; MORSE POTENTIAL; PARTICLE MODELS; SIMULATION