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

Abstract Numerical simulation of nuclear reactors is a key technology in the quest for improvements in efficiency, safety, and reliability of both existing and future reactor designs. Historically, simulation of an entire reactor was accomplished by linking together multiple existing codes that each simulated a subset of the relevant multiphysics phenomena. Recent advances in the MOOSE (Multiphysics Object Oriented Simulation Environment) framework have enabled a new approach: multiple domain-specific applications, all built on the same software framework, are efficiently linked to create a cohesive application. This is accomplished with a flexible coupling capability that allows for a variety of different data exchanges to occur simultaneously on high performance parallel computational hardware. Examples based on the KAIST-3A benchmark core, as well as a simplified Westinghouse AP-1000 configuration, demonstrate the power of this new framework for tackling—in a coupled, multiscale manner—crucial reactor phenomena such as CRUD-induced power shift and fuel shuffle.

Physics-based multiscale coupling for full core nuclear reactor simulation

BISON is a nuclear fuel performance application built using the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element library. One of its major goals is to have a great amount ...

https://www.tandfonline.com/doi/pdf/10.1080/00295450.2020.1836940

BISON: A Flexible Code for Advanced Simulation of the Performance of Multiple Nuclear Fuel Forms

The heat transfer characteristics were experimentally investigated in a wind channel with different types of cut baffles for heat transfer augmentation. The aim of using zigzag-cut baffles is to create 3D flow structure behind the baffles instead of transverse vortex flow leading to enhance heat transfer. In this study, 4 types of baffles were examined; conventional baffle (Rectangular cross section with no cut), baffle with rectangular zigzag-cut, baffle with triangle zigzag-cut at 45 degree and at 90 degree. All of the baffles have the same height at H = 15 mm and flow blocking area. In the experiment, the row of seven baffles was attached on the inner surface of wind channel. The effects of pitch spacing length were also investigated at baffle pitch distance P/H = 4, 6 and 8 (H: Height of baffle). The experiments were performed at constant Reynolds number (Re) of 20000. The heat transfer patterns via Thermochromic liquid crystal sheet were visualized and recorded with a digital camera. The recorded images were then analyzed with image processing technique to obtain the distribution of Nusselt number. The flow characteristics pass through the baffles were also numerically studied with CFD simulation for understanding the heat transfer characteristics. The friction losses were measured to evaluate the thermal performance for each baffle. It was found that the baffle with rectangular zigzag-cut gives the best thermal performance due to heat transfer augmentation in upstream and downstream side of baffle.

A. A. Rezwan

Papers

Modeling brittle fracture due to anisotropic thermal expansion in polycrystalline materials

Heat Transfer Enhancement in an Air Process Heater using Semi-Circular Hollow Baffles

Evaluations of the performance of multi-metallic layered composite cladding for the light water reactor accident tolerant fuel

Two-phase Convective Flow in Microchannel with Nanoporous Coating

Simplified Design and Fabrication of Water Sprinkler System: A Survey Based Analysis