Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

An Introduction to Magnetohydrodynamics

Effects of large computational time steps on the computed turbulence were investigated using a fully implicit method. In turbulent channel flow computations the largest computational time step in wall units which led to accurate prediction of turbulence statistics was determined. Turbulence fluctuations could not be sustained if the computational time step was near or larger than the Kolmogorov time scale.

Effects of the computational time step on numerical solutions for turbulent flow

Combined impact of Cattaneo-Christov double diffusion and radiative heat flux on bio-convective flow of Maxwell liquid configured by a stretched nano-material surface

Hydrodynamic and hydromagnetic stability

The flow and heat transfer of non-Newtonian nanofluids has an extensive range of applications in oceanography, the cooling of metallic plates, melt-spinning, the movement of biological fluids, heat exchangers technology, coating and suspensions. In view of these applications, we studied the steady Marangoni driven boundary layer flow, heat and mass transfer characteristics of a nanofluid. A non-Newtonian second-grade liquid model is used to deliberate the effect of activation energy on the chemically reactive non-Newtonian nanofluid. By applying suitable similarity transformations, the system of governing equations is transformed into a set of ordinary differential equations. These reduced equations are tackled numerically using the Runge–Kutta–Fehlberg fourth-fifth order (RKF-45) method. The velocity, concentration, thermal fields and rate of heat transfer are explored for the embedded non-dimensional parameters graphically. Our results revealed that the escalating values of the Marangoni number improve the velocity gradient and reduce the heat transfer. As the values of the porosity parameter increase, the velocity gradient is reduced and the heat transfer is improved. Finally, the Nusselt number is found to decline as the porosity parameter increases.

Impact of Binary Chemical Reaction and Activation Energy on Heat and Mass Transfer of Marangoni Driven Boundary Layer Flow of a Non-Newtonian Nanofluid

Natural convection in a two-dimensional, rectangular enclosure with sinusoidal temperature profile on the upper wall and adiabatic conditions on the bottom and sidewalls is numerically investigated. The applied sinusoidal temperature is symmetric with respect to the midplane of the enclosure. Numerical calculations are produced for Rayleigh numbers in the range 10 2 to 10 8 , and results are presented in the form of streamlines, isotherm contours, and distributions of local Nusselt number. The circulation patterns are shown to increase in intensity, and their centers to move toward the upper wall corners with increasing Rayleigh number. As a result, the thermal boundary layer is confined near the upper wall regions. The values of the maximum and the minimum local Nusselt number at the upper wall are shown to increase with increasing Rayleigh number. Finally, an increase in the enclosure aspect ratio produces an analogous increase of the fluid circulation intensity.

Natural convection in a 2d enclosure with sinusoidal upper wall temperature

In the majority of magnetohydrodynamic (MHD) natural-convection simulations, the Lorentz force due to the magnetic field is suppressed into a damping term resisting the fluid motion. The primary benefit of this hypothesis, commonly called the low-R m approximation, is a considerable reduction of the number of equations required to be solved. The limitations in predicting the flow and heat transfer characteristics and the related errors of this approximation are the subject of the present study. Results corresponding to numerical solutions of the full MHD equations, as the magnetic Reynolds number decreases to a value of 10−3, are compared with those of the low-R m approximation. The influence of the most important parameters of MHD natural-convection problems (such as the Grashof, Hartmann, and Prandtl numbers) are discussed according to the magnetic model used. The natural-convection heat transfer in a square enclosure heated laterally, and subject to a transverse uniform magnetic field, is chosen as a c...

On the Limits of Validity of the Low Magnetic Reynolds Number Approximation in MHD Natural-Convection Heat Transfer

A mathematical model is proposed to describe the flow, heat, and mass transfer behaviour of a non-Newtonian (Jeffrey and Oldroyd-B) fluid over a stretching sheet. Moreover, a similarity solution is given for steady two-dimensional flow subjected to Buongiorno’s theory to investigate the nature of magnetohydrodynamics (MHD) in a porous medium, utilizing the local thermal non-equilibrium conditions (LTNE). The LTNE model is based on the energy equations and defines distinctive temperature profiles for both solid and fluid phases. Hence, distinctive temperature profiles for both the fluid and solid phases are employed in this study. Numerical solution for the nonlinear ordinary differential equations is obtained by employing fourth fifth order Runge–Kutta–Fehlberg numerical methodology with shooting technique. Results reveal that, the velocity of the Oldroyd-B fluid declines faster and high heat transfer is seen for lower values of magnetic parameter when compared to Jeffry fluid. However, for higher values of magnetic parameter velocity of the Jeffery fluid declines faster and shows high heat transfer when compared to Oldroyd-B fluid. The Jeffery liquid shows a higher fluid phase heat transfer than Oldroyd-B liquid for increasing values of Brownian motion and thermophoresis parameters. The increasing values of thermophoresis parameter decline the liquid and solid phase heat transfer rate of both liquids.

https://www.mdpi.com/2311-5521/6/8/264/pdf

Effect of Magnetohydrodynamics on Heat Transfer Behaviour of a Non-Newtonian Fluid Flow over a Stretching Sheet under Local Thermal Non-Equilibrium Condition

Insight into the investigation of diamond (C) and Silica (SiO2) nanoparticles suspended in water-based hybrid nanofluid with application in solar collector

Ioannis E. Sarris

Papers

Impact of Binary Chemical Reaction and Activation Energy on Heat and Mass Transfer of Marangoni Driven Boundary Layer Flow of a Non-Newtonian Nanofluid

Natural convection in a 2d enclosure with sinusoidal upper wall temperature

On the Limits of Validity of the Low Magnetic Reynolds Number Approximation in MHD Natural-Convection Heat Transfer

Effect of Magnetohydrodynamics on Heat Transfer Behaviour of a Non-Newtonian Fluid Flow over a Stretching Sheet under Local Thermal Non-Equilibrium Condition

Insight into the investigation of diamond (C) and Silica (SiO2) nanoparticles suspended in water-based hybrid nanofluid with application in solar collector