Multi-species fluid flow simulations using a hybrid computational fluid dynamics - molecular dynamics approach
Document Type
Conference Proceeding
Publication Date
1-1-2012
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. © 2012 by the American Institute of Aeronautics and Astronautics, Inc. © 2012 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.
Publication Source (Journal or Book title)
42nd AIAA Fluid Dynamics Conference and Exhibit 2012
Recommended Citation
Kim, N., Ko, S., Jha, S., Novak, B., Moldovan, D., & Nikitopoulos, D. (2012). Multi-species fluid flow simulations using a hybrid computational fluid dynamics - molecular dynamics approach. 42nd AIAA Fluid Dynamics Conference and Exhibit 2012 https://doi.org/10.2514/6.2012-3157