Regimes of Flow over Complex Structures of Endothelial Glycocalyx: A Molecular Dynamics Simulation Study
Regimes of Flow over Complex Structures of Endothelial Glycocalyx: A Molecular Dynamics Simulation Study
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DOI：
10.1038/s41598-018-24041-7
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发表时间：
2018-04-10
影响因子：
4.6
通讯作者：
Luo, Kai H.
中科院分区：
文献类型：
--
作者：
Jiang, XiZhuo;Feng, Muye;Luo, Kai H.
接枝复杂结构的表面上的流动模式在许多工程和生物医学应用中发挥着关键作用。在这项研究中，进行大规模分子动力学（MD）模拟来研究内皮糖萼层复杂表面结构上的流动。采用了糖萼的详细结构，流/糖萼系统包含约5,800,000个原子。构建了涉及不同外力和修改的糖萼构型的四个案例，以揭示复杂的流体行为。示出了包括速度的时间演变和空间分布的流动剖面。此外，还比较和讨论了四种情况下的流线长度和涡度分布，以阐明外力和糖萼配置对流动模式的影响。结果表明，糖链构型影响流线长度分布，但对涡度分布的影响在统计上不显着，而外力对流线长度和涡度分布的影响微不足道。最后，提出了复杂表面结构上流动的流态图来对流动模式进行分类。
Flow patterns on surfaces grafted with complex structures play a pivotal role in many engineering and biomedical applications. In this research, large-scale molecular dynamics (MD) simulations are conducted to study the flow over complex surface structures of an endothelial glycocalyx layer. A detailed structure of glycocalyx has been adopted and the flow/glycocalyx system comprises about 5,800,000 atoms. Four cases involving varying external forces and modified glycocalyx configurations are constructed to reveal intricate fluid behaviour. Flow profiles including temporal evolutions and spatial distributions of velocity are illustrated. Moreover, streamline length and vorticity distributions under the four scenarios are compared and discussed to elucidate the effects of external forces and glycocalyx configurations on flow patterns. Results show that sugar chain configurations affect streamline length distributions but their impact on vorticity distributions is statistically insignificant, whilst the influence of the external forces on both streamline length and vorticity distributions are trivial. Finally, a regime diagram for flow over complex surface structures is proposed to categorise flow patterns.