Expanding the Scope of Concurrent DSMC-MD Simulations for Hydrodynamic Insights

We explore the integration of Direct Simulation Monte Carlo (DSMC) and molecular dynamics (MD) simulations in a concurrent framework. Our approach validates a criterion to predict the necessity for MD simulations in a DSMC setup, strategically leveraging the strengths of each method. We showcase the advantages of capturing nonequilibrium effects and molecular interactions in macroscopic motion, which remains challenging in conventional methods. By analyzing the results obtained from the DSMC-MD coupling, we examine how a concurrent approach extends the scope of multiscale simulations. Our insights pave the way for more accurate and efficient fluid flow simulations, including the coupling of hydrodynamic and MD methods.