Multi-species fluid flow simulations using a hybrid computational fluid dynamics - molecular dynamics approach

Nayong Kim, Soon Heum Ko, Shantenu Jha, Brian Novak, Dorel Moldovan, Dimitris E. Nikitopoulos

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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 languageEnglish (US)
Title of host publication42nd AIAA Fluid Dynamics Conference and Exhibit 2012
StatePublished - Dec 1 2012
Event42nd AIAA Fluid Dynamics Conference and Exhibit 2012 - New Orleans, LA, United States
Duration: Jun 25 2012Jun 28 2012

Other

Other42nd AIAA Fluid Dynamics Conference and Exhibit 2012
Country/TerritoryUnited States
CityNew Orleans, LA
Period6/25/126/28/12

All Science Journal Classification (ASJC) codes

  • Fluid Flow and Transfer Processes
  • Energy Engineering and Power Technology
  • Aerospace Engineering
  • Mechanical Engineering

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