Energy-conserving Dissipative Particle Dynamics Simulation of Macromolecular Solutions Flow in Micro-Channel under Temperature Gradient

Han-tao LIU; Yu-xiang LIU

doi:10.14028/j.cnki.1003-3726.2019.04.008

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Energy-conserving Dissipative Particle Dynamics Simulation of Macromolecular Solutions Flow in Micro-Channel under Temperature Gradient

更新时间：2022-09-02

- Energy-conserving Dissipative Particle Dynamics Simulation of Macromolecular Solutions Flow in Micro-Channel under Temperature Gradient
- Polymer Bulletin Vol. 32, Issue 4, Pages: 56-64(2019)
- 作者机构：
  
  中北大学能源动力工程学院，太原 030051
- 作者简介：
- 基金信息：
- DOI：10.14028/j.cnki.1003-3726.2019.04.008
  CLC：
- Published：20 April 2019，
  
  Received：30 October 2018，
  
  Revised：29 January 2019，
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Han-tao LIU, Yu-xiang LIU. Energy-conserving Dissipative Particle Dynamics Simulation of Macromolecular Solutions Flow in Micro-Channel under Temperature Gradient. [J]. Polymer Bulletin 32(4):56-64(2019)
DOI：

Han-tao LIU, Yu-xiang LIU. Energy-conserving Dissipative Particle Dynamics Simulation of Macromolecular Solutions Flow in Micro-Channel under Temperature Gradient. [J]. Polymer Bulletin 32(4):56-64(2019) DOI： 10.14028/j.cnki.1003-3726.2019.04.008.

摘要

有传热影响的高分子迁移广泛存在于生物和医学工程中，探索热-流耦合机理对推动生物和医学进步具有重要意义。本文将能量守恒耗散粒子动力学（eDPD）方法拓展应用到高分子悬浮液流动问题，对存在温度梯度的微通道壁面间的高分子悬浮液流动进行了模拟，通过对比研究验证了方法的准确性和可靠性。在此基础上，研究了高分子在不同温度梯度下的运动特征，比较分析了高分子悬浮液在不同温度梯度、不同浓度及其耦合作用下的截面速度分布，探讨了温度梯度对高分子分布及拉伸、缠绕、折叠等行为的影响。结果表明，温度梯度对高分子质心概率分布和拉伸特性有明显的影响。这一结果为生物微型器件内生物高分子（药物或DNA）的精确控制与输送提供理论基础，并为研究热与高分子耦合的复杂动力学问题提供了一种新的途径。

Abstract

Macromolecule migration subjected to thermal gradient exists widely in biological and medical engineering problems. Exploring the thermo-hydrodynamic mechanism is of great significance both for biochemical engineering and micro/nanotechnology. In this paper

the energy-conserving dissipative particle dynamics (eDPD) is extended to investigate the flow of macromolecular solutions and macromolecule behaviors in a micro-channel subjected to thermal gradient. The accuracy and reliability of the codes are verified by comparative studies. Then

the velocity of macromolecular solutions under different temperature gradients and lengths

as well as their coupling effects are comparatively analyzed

and the macromolecular centroids distribution and behaviors including stretching

winding and folding are investigated systemically. The results show the macromolecular solution flow

probability distribution of centroids and the behaviors of macromolecules are obviously affected by thermal gradient

and some new features are revealed. The theoretical basis provides a potential way for the precise control of macromolecules (ex. drugs or DNA)

and a new approach is proposed to investigate the complex dynamic behaviors of macromolecule under thermal condition.

关键词

能量守恒耗散粒子动力学（eDPD）高分子微流动温度梯度FENE模型

Keywords

Energy-conserving dissipative particle dynamics (eDPD)MacromoleculeMicroflowTemperature gradientFinite-extensive nonlinear elastic(FENE) model

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CTBT Beijing National Data Center and Beijing Radionuclide Laboratory

Zhejiang University of Technology, College of Materials Science and Engineering

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