Molecular dynamics simulation of the flow mechanism of shear-thinning fluids in a microchannel

doi:10.1088/1674-1056/ad08a7

中国物理B ›› 2024, Vol. 33 ›› Issue (4): 44701-044701.doi: 10.1088/1674-1056/ad08a7

Molecular dynamics simulation of the flow mechanism of shear-thinning fluids in a microchannel

Gang Yang(杨刚), Ting Zheng(郑庭), Qihao Cheng(程启昊), and Huichen Zhang(张会臣)^†

Naval Architecture and Ocean Engineering College, Dalian Maritime University, Dalian 116026, China

收稿日期:2023-08-28 修回日期:2023-10-20 接受日期:2023-11-02 出版日期:2024-03-19 发布日期:2024-03-19
通讯作者: Huichen Zhang E-mail:hczhang@dlmu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51775077 and 51909023).

Molecular dynamics simulation of the flow mechanism of shear-thinning fluids in a microchannel

Gang Yang(杨刚), Ting Zheng(郑庭), Qihao Cheng(程启昊), and Huichen Zhang(张会臣)^†

Naval Architecture and Ocean Engineering College, Dalian Maritime University, Dalian 116026, China

Received:2023-08-28 Revised:2023-10-20 Accepted:2023-11-02 Online:2024-03-19 Published:2024-03-19
Contact: Huichen Zhang E-mail:hczhang@dlmu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51775077 and 51909023).

摘要/Abstract

摘要： Shear-thinning fluids have been widely used in microfluidic systems, but their internal flow mechanism is still unclear. Therefore, in this paper, molecular dynamics simulations are used to study the laminar flow of shear-thinning fluid in a microchannel. We validated the feasibility of our simulation method by evaluating the mean square displacement and Reynolds number of the solution layers. The results show that the change rule of the fluid system's velocity profile and interaction energy can reflect the shear-thinning characteristics of the fluids. The velocity profile resembles a top-hat shape, intensifying as the fluid's power law index decreases. The interaction energy between the wall and the fluid decreases gradually with increasing velocity, and a high concentration of non-Newtonian fluid reaches a plateau sooner. Moreover, the velocity profile of the fluid is related to the molecule number density distribution and their values are inversely proportional. By analyzing the radial distribution function, we found that the hydrogen bonds between solute and water molecules weaken with the increase in velocity. This observation offers an explanation for the shear-thinning phenomenon of the non-Newtonian flow from a micro perspective.

关键词: molecular dynamics simulation, non-Newtonian fluid, microchannel, shear-thinning

Abstract: Shear-thinning fluids have been widely used in microfluidic systems, but their internal flow mechanism is still unclear. Therefore, in this paper, molecular dynamics simulations are used to study the laminar flow of shear-thinning fluid in a microchannel. We validated the feasibility of our simulation method by evaluating the mean square displacement and Reynolds number of the solution layers. The results show that the change rule of the fluid system's velocity profile and interaction energy can reflect the shear-thinning characteristics of the fluids. The velocity profile resembles a top-hat shape, intensifying as the fluid's power law index decreases. The interaction energy between the wall and the fluid decreases gradually with increasing velocity, and a high concentration of non-Newtonian fluid reaches a plateau sooner. Moreover, the velocity profile of the fluid is related to the molecule number density distribution and their values are inversely proportional. By analyzing the radial distribution function, we found that the hydrogen bonds between solute and water molecules weaken with the increase in velocity. This observation offers an explanation for the shear-thinning phenomenon of the non-Newtonian flow from a micro perspective.

Key words: molecular dynamics simulation, non-Newtonian fluid, microchannel, shear-thinning

中图分类号: (Non-Newtonian fluid flows)

47.50.-d

52.65.Yy (Molecular dynamics methods) 83.60.Rs (Shear rate-dependent structure (shear thinning and shear thickening)) 82.30.Rs (Hydrogen bonding, hydrophilic effects)

Gang Yang(杨刚), Ting Zheng(郑庭), Qihao Cheng(程启昊), and Huichen Zhang(张会臣). Molecular dynamics simulation of the flow mechanism of shear-thinning fluids in a microchannel[J]. 中国物理B, 2024, 33(4): 44701-044701.

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Molecular dynamics simulation of the flow mechanism of shear-thinning fluids in a microchannel

Molecular dynamics simulation of the flow mechanism of shear-thinning fluids in a microchannel

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