Thesis
Molecular dynamics simulation of electroosmotic & pressure driven flows in nanochannels
Washington State University
Master of Science (MS), Washington State University
2007
Handle:
https://hdl.handle.net/2376/105716
Abstract
A periodical boundary was added to simulate bulk flow in x and z direction. A Berendsen thermostat is also used to control the system temperature. Verlet neighbor hood list helps to reduce the computation time when calculating the pair interaction of molecules. Six studies were conducted in this research: A comparison test of pressure driven flow with existing continuum theories; a parametric study of effect of external force in pressure driven flow; a limiting case study where the continuum theory completely breaks down in nano channels; a comparison study between simulation and continuum results of electroosmotic flow; a parametric study of electroosmotic flow with respect to effects of external electric field. Lastly we investigated the influence of density on electroosmotic flow. From the results we do see small jumps of velocities near the channel wall. Flow velocity magnitude is proportional to the external field. We found that in a channel height of 5.5[sigma], parabolic velocity profile is no longer seen. It was also discovered that Poisson-Boltzmann theory fails to describe the ion distribution. In conclusion, our simulation results do agree with the existing molecular dynamics results from other research groups.
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Details
- Title
- Molecular dynamics simulation of electroosmotic & pressure driven flows in nanochannels
- Creators
- Michelle Miao
- Contributors
- Prashanta Dutta (Degree Supervisor)
- Awarding Institution
- Washington State University
- Academic Unit
- Mechanical and Materials Engineering, School of
- Theses and Dissertations
- Master of Science (MS), Washington State University
- Publisher
- Washington State University; Pullman, Wash. :
- Identifiers
- 99900525017501842
- Language
- English
- Resource Type
- Thesis