Parameterizing the Morse Potential for Coarse-Grained Modeling of Blood Plasma.
Parameterizing the Morse Potential for Coarse-Grained Modeling of Blood Plasma.
复制标题
参数化摩尔斯血浆中的粗粒物建模的摩尔斯电位。
DOI：
10.1016/j.jcp.2013.09.040
复制
发表时间：
2014-01-15
影响因子：
4.1
通讯作者：
Deng, Yuefan
中科院分区：
文献类型：
--
作者：
Zhang, Na;Zhang, Peng;Kang, Wei;Bluestein, Danny;Deng, Yuefan
血液等流体的多尺度模拟代表了将表征此类复杂流体的分子和宏观传输现象之间的不同时空尺度耦合起来的主要计算挑战。在本文中，开发了一种粗粒度（CG）粒子模型，通过修改莫尔斯势来模拟血流，莫尔斯势传统上用于分子动力学中的振动结构建模。修正莫尔斯电势采用有效质量标度进行参数化，用于再现血液粘性流动特性，包括人体血浆流体的密度、压力、粘度、可压缩性和特征流动动力学。参数化遵循标准的反问题方法，通过逐渐解耦松散相关的参数空间来系统地搜索最佳微观参数，以匹配粘性血流的宏观物理量。这种基于粒子的多尺度模型的预测优于经典的粘性流解决方案，例如反泊肃叶流和库埃特流。它表明，这种粗粒度粒子模型可以应用于复制粘性血流的动力学，其优点是弥合宏观流动尺度和表征血流的细胞尺度之间的差距，而基于连续体的模型无法充分处理这一差距。
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.
登录
查看更多内容
影响因子：
--
作者：
Morse, PM
通讯作者：
Morse, PM
影响因子：
4.1
作者：
Lei, Huan;Fedosov, Dmitry A.;Karniadakis, George Em
通讯作者：
Karniadakis, George Em
影响因子：
2.2
作者：
De Lazzari, C;Darowski, M;Clemente, F
通讯作者：
Clemente, F
影响因子：
4.1
作者：
PLIMPTON, S
通讯作者：
PLIMPTON, S
影响因子：
2.2
作者：
Dzwinel, W;Yuen, DA;Boryczko, K
通讯作者：
Boryczko, K