Abstract
The constrained Lagrangian dynamics modeling in the hybrid computational fluid dynamics (CFD) - molecular dynamics (MD) approach is improved for the simulation of multi-species polyatomic fluid. The primitive formulation of the classical Lagrangian dynamics equation is replaced by conservative form to account for multi-species fluid system. Also, the equation is applied on molecules instead of individual atom, to preserve the linear momentum between continuum and particle domain without encountering the unfavorable numerical break-down of molecular bonding. We verify our hybrid CFD-MD simulation package by analyzing a nano-scale transient Couette flow of a single monatomic fluid. The multi-species polyatomic Lagrangian dynamics modeling has been evaluated by analyzing two different fluid models: the mixture of two monatomic fluids and a polyatomic molecular fluid under the short-range potential. These two applications verify the accuracy of the proposed model and evaluate the hybrid CFD-MD approach as a tool to describe the complex flow field near the solid obstacle.
Original language | English (US) |
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Title of host publication | 42nd AIAA Fluid Dynamics Conference and Exhibit 2012 |
State | Published - Dec 1 2012 |
Event | 42nd AIAA Fluid Dynamics Conference and Exhibit 2012 - New Orleans, LA, United States Duration: Jun 25 2012 → Jun 28 2012 |
Other
Other | 42nd AIAA Fluid Dynamics Conference and Exhibit 2012 |
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Country/Territory | United States |
City | New Orleans, LA |
Period | 6/25/12 → 6/28/12 |
All Science Journal Classification (ASJC) codes
- Fluid Flow and Transfer Processes
- Energy Engineering and Power Technology
- Aerospace Engineering
- Mechanical Engineering