Complex fluid-dynamical phenomena modeled by large-scale molecular-dynamics simulations

We carried out large-scale molecular-dynamics simulations of the classical Rayleigh–Taylor (RT) phenomenon in a Lennard-Jones molecular liquid. We have observed from these simulations, involving 106–107 particles, the development of hydrodynamic instabilities from two different kinds of interacting particles. A free surface is introduced by deploying an overlying void. For a box with a dimension up to about 1 μm and two layers having different particle sizes, the fingering type of instability is observed as a result of oscillations caused by the gravitational field. In this gridless scheme, surface waves can be captured self-consistently. For equally sized particles, a spontaneous “fluctuation driven” mixing with a long start-up time is observed. These molecular- dynamics results suggest the possibilities of upscaling the RT phenomenon. For conducting these numerical experiments, which require at least ∼105 time steps, a single simulation would require 100–200 Tflops of massively parallel computer power. ...

[1]  David A. Yuen,et al.  Macro-Scale Simulations Using Molecular Dynamics Method , 1995 .

[2]  T. Jones,et al.  Young Supernova Remnants in Nonuniform Media , 1996 .

[3]  S. Chandrasekhar.  Hydrodynamic and Hydromagnetic Stability , 1961 .

[4]  Jacek Kitowski,et al.  The results and perspectives of the particles method approach in investigations of plastic deformations I. Penetration Mechanism , 1994 .

[5]  D. Youngs,et al.  Numerical simulation of turbulent mixing by Rayleigh-Taylor instability , 1984 .

[6]  David A. Yuen,et al.  Molecular Simulation of Mixing Fluids and Microhydrodynamic Instabilities , 1996, HPCN Europe.

[7]  Denis J. Evans,et al.  Molecular Dynamics Simulation of Two Dimensional Flow Past a Plate , 1992 .

[8]  Rapaport.  Molecular-dynamics study of Rayleigh-Bénard convection. , 1988, Physical review letters.

[9]  Witold Dzwinel,et al.  Virtual particles and search for global minimum , 1997, Future Gener. Comput. Syst..

[10]  P. Molnar,et al.  Gravitational (Rayleigh–Taylor) instability of a layer with non-linear viscosity and convective thinning of continental lithosphere , 1997 .

[11]  Mehring,et al.  High-resolution 13C NMR studies of high-pressure-polymerized C60: Evidence for the , 1996, Physical review. B, Condensed matter.

[12]  S. Zaleski,et al.  Lattice-gas models of phase separation: interfaces, phase transitions, and multiphase flow , 1994 .

[13]  Rapaport.  Unpredictable convection in a small box: Molecular-dynamics experiments. , 1992, Physical review. A, Atomic, molecular, and optical physics.

[14]  P. Español,et al.  FLUID PARTICLE MODEL , 1998 .

[15]  David A. Yuen,et al.  Molecular Dynamics Simulations of RAYLEIGH-TAYLOR Instability , 1997 .

[16]  J. Monaghan.  Smoothed particle hydrodynamics , 2005 .

[17]  J. Koelman,et al.  Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics , 1992 .

[18]  Holian,et al.  Fracture simulations using large-scale molecular dynamics. , 1995, Physical review. B, Condensed matter.

[19]  David A. Yuen,et al.  An examination of long-rod penetration in micro-scale using particles , 1996 .

[20]  Ciriyam Jayaprakash,et al.  Simple models of self-organized criticality , 1995 .

[21]  D. Sharp.  An overview of Rayleigh-Taylor instability☆ , 1984 .

[22]  Peter M. A. Sloot,et al.  Resource management in distributed systems , 1996, Future Gener. Comput. Syst..

[23]  A. Ladd.  Numerical simulations of particulate suspensions via a discretized Boltzmann equation. Part 2. Numerical results , 1993, Journal of Fluid Mechanics.