Molecular simulations of electroosmotic flows in rough nanochannels

doi:10.1016/j.jcp.2010.06.042

CORC > 北京大学 > 工学院

	Molecular simulations of electroosmotic flows in rough nanochannels
	Liu, Jin ; Wang, Moran ; Chen, Shiyi ; Robbins, Mark O.
刊名	计算物理学杂志
	2010
关键词	Electrokinetic transport PPPM method Multi-grid method Molecular dynamics Electroosmotic flows EWALD SUMMATION TECHNIQUES ELECTROKINETIC TRANSPORT LIQUID FLOW BOLTZMANN SIMULATIONS DYNAMICS SIMULATION BOUNDARY-CONDITIONS COULOMBIC SYSTEMS MESH METHOD MICROCHANNELS CONTINUUM
DOI	10.1016/j.jcp.2010.06.042
英文摘要	A highly efficient molecular dynamics algorithm for micro and nanoscale electrokinetic flows is developed. The long-range Coulomb interactions are calculated using the Particle-Particle Particle-Mesh (P(3)M) approach. The Poisson equation for the electrostatic potential is solved in physical space using an iterative multi-grid technique. After validation, the method is used to study electroosmotic flow in nanochannels with regular or random roughness on the walls. The results show that roughness reduces the electroosmotic flow rate dramatically even though the roughness is very small compared to the channel width. The effect is much larger than for pressure driven flows because the driving force is localized near the walls where the charge distribution is high. Non-Newtonian behavior is also observed at much lower flow rates. Systematic investigation of the effect of surface charge density and random roughness will help to better understand the mechanism of electrokinetic transport in rough nanochannels and to design and optimize nanofluidic devices. (C) 2010 Elsevier Inc. All rights reserved.; Computer Science, Interdisciplinary Applications; Physics, Mathematical; SCI(E); 12; ARTICLE; 20; 7834-7847; 229
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/242923]
专题	工学院
推荐引用方式 GB/T 7714	Liu, Jin,Wang, Moran,Chen, Shiyi,et al. Molecular simulations of electroosmotic flows in rough nanochannels[J]. 计算物理学杂志,2010.
APA	Liu, Jin,Wang, Moran,Chen, Shiyi,&Robbins, Mark O..(2010).Molecular simulations of electroosmotic flows in rough nanochannels.计算物理学杂志.
MLA	Liu, Jin,et al."Molecular simulations of electroosmotic flows in rough nanochannels".计算物理学杂志 (2010).